USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 389 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 16 SER OG : rot -29:sc= 0.176 USER MOD Set 1.2: A 65 SER OG : rot -138:sc= -0.174 USER MOD Set 2.1: A 31 CYS SG : rot 151:sc= -1.29 USER MOD Set 2.2: A 33 HIS :FLIP no HD1:sc= 0.0435 F(o=-5.6,f=-4.5) USER MOD Set 2.3: A 34 CYS SG : rot -18:sc= 0.195 USER MOD Set 2.4: A 56 HIS : no HD1:sc= -3.1 K(o=-4.5,f=-10!) USER MOD Set 2.5: A 59 CYS SG : rot 137:sc= -0.375 USER MOD Set 3.1: A 18 HIS : no HD1:sc= -2.18 K(o=-7.1,f=-8.3) USER MOD Set 3.2: A 48 CYS SG : rot 136:sc= -0.88 USER MOD Set 3.3: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 3.4: A 51 CYS SG : rot -65:sc= -0.76 USER MOD Set 3.5: A 67 CYS SG : rot 70:sc= -3.27! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.147 X(o=-0.15,f=-0.21) USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00583 USER MOD Single : A 25 TYR OH : rot -27:sc= 0.165 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS :FLIP no HD1:sc= -5.15! C(o=-6.5!,f=-5.2!) USER MOD Single : A 44 GLN : amide:sc= -0.39 K(o=-0.39,f=-2) USER MOD Single : A 46 MET CE :methyl 144:sc= -0.421 (180deg=-1.58) USER MOD Single : A 47 LYS NZ :NH3+ -167:sc= -0.168 (180deg=-0.315) USER MOD Single : A 53 MET CE :methyl -161:sc= -0.277 (180deg=-1.24) USER MOD Single : A 54 ASN :FLIP amide:sc= -2.23 F(o=-5.2!,f=-2.2) USER MOD Single : A 57 LYS NZ :NH3+ -134:sc= 0.202 (180deg=-0.661) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 62 ASN : amide:sc= 0.316 X(o=0.32,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.471 12.052 -0.007 1.00 0.00 N ATOM 176 CA SER A 16 12.423 11.161 -1.160 1.00 0.00 C ATOM 177 C SER A 16 12.183 9.719 -0.723 1.00 0.00 C ATOM 178 O SER A 16 11.384 9.000 -1.323 1.00 0.00 O ATOM 179 CB SER A 16 13.725 11.254 -1.958 1.00 0.00 C ATOM 180 OG SER A 16 14.851 11.063 -1.120 1.00 0.00 O ATOM 0 HA SER A 16 11.593 11.473 -1.794 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.725 10.504 -2.749 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.789 12.228 -2.443 1.00 0.00 H new ATOM 0 HG SER A 16 14.639 11.368 -0.213 1.00 0.00 H new ATOM 186 N LYS A 17 12.883 9.302 0.327 1.00 0.00 N ATOM 187 CA LYS A 17 12.748 7.946 0.847 1.00 0.00 C ATOM 188 C LYS A 17 11.297 7.480 0.781 1.00 0.00 C ATOM 189 O LYS A 17 10.372 8.262 1.004 1.00 0.00 O ATOM 190 CB LYS A 17 13.250 7.881 2.292 1.00 0.00 C ATOM 191 CG LYS A 17 14.757 7.734 2.405 1.00 0.00 C ATOM 192 CD LYS A 17 15.211 6.334 2.027 1.00 0.00 C ATOM 193 CE LYS A 17 15.006 5.353 3.171 1.00 0.00 C ATOM 194 NZ LYS A 17 15.110 3.939 2.715 1.00 0.00 N ATOM 0 H LYS A 17 13.550 9.884 0.835 1.00 0.00 H new ATOM 0 HA LYS A 17 13.352 7.283 0.227 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.941 8.785 2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.772 7.041 2.796 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.244 8.463 1.757 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.070 7.956 3.425 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.657 5.995 1.152 1.00 0.00 H new ATOM 0 HD3 LYS A 17 16.265 6.355 1.749 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.748 5.540 3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.027 5.519 3.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.964 3.302 3.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.385 3.753 1.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.053 3.774 2.309 1.00 0.00 H new ATOM 208 N HIS A 18 11.104 6.201 0.474 1.00 0.00 N ATOM 209 CA HIS A 18 9.765 5.631 0.380 1.00 0.00 C ATOM 210 C HIS A 18 9.263 5.195 1.753 1.00 0.00 C ATOM 211 O HIS A 18 10.019 4.655 2.560 1.00 0.00 O ATOM 212 CB HIS A 18 9.762 4.439 -0.579 1.00 0.00 C ATOM 213 CG HIS A 18 9.523 4.821 -2.007 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.274 5.128 -2.506 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.382 4.945 -3.046 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.376 5.423 -3.789 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.645 5.320 -4.142 1.00 0.00 N ATOM 0 H HIS A 18 11.858 5.540 0.286 1.00 0.00 H new ATOM 0 HA HIS A 18 9.095 6.400 -0.005 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.718 3.921 -0.505 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.992 3.733 -0.266 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.449 4.780 -3.018 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.560 5.701 -4.440 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.017 5.491 -5.076 1.00 0.00 H new ATOM 225 N LYS A 19 7.982 5.435 2.012 1.00 0.00 N ATOM 226 CA LYS A 19 7.377 5.068 3.287 1.00 0.00 C ATOM 227 C LYS A 19 6.616 3.751 3.169 1.00 0.00 C ATOM 228 O LYS A 19 5.562 3.575 3.781 1.00 0.00 O ATOM 229 CB LYS A 19 6.432 6.174 3.764 1.00 0.00 C ATOM 230 CG LYS A 19 7.128 7.500 4.016 1.00 0.00 C ATOM 231 CD LYS A 19 6.146 8.660 3.979 1.00 0.00 C ATOM 232 CE LYS A 19 5.369 8.774 5.282 1.00 0.00 C ATOM 233 NZ LYS A 19 4.874 10.159 5.513 1.00 0.00 N ATOM 0 H LYS A 19 7.342 5.882 1.355 1.00 0.00 H new ATOM 0 HA LYS A 19 8.177 4.942 4.017 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.650 6.319 3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.941 5.850 4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.625 7.473 4.986 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.903 7.654 3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.685 9.589 3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.451 8.524 3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.525 8.085 5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.007 8.473 6.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.350 10.195 6.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.681 10.813 5.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.245 10.437 4.733 1.00 0.00 H new ATOM 247 N PHE A 20 7.158 2.829 2.381 1.00 0.00 N ATOM 248 CA PHE A 20 6.530 1.527 2.183 1.00 0.00 C ATOM 249 C PHE A 20 6.288 0.832 3.520 1.00 0.00 C ATOM 250 O PHE A 20 7.220 0.604 4.292 1.00 0.00 O ATOM 251 CB PHE A 20 7.404 0.646 1.288 1.00 0.00 C ATOM 252 CG PHE A 20 7.425 1.086 -0.148 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.244 1.316 -0.833 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.628 1.268 -0.812 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.260 1.721 -2.155 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.650 1.673 -2.133 1.00 0.00 C ATOM 257 CZ PHE A 20 7.465 1.899 -2.806 1.00 0.00 C ATOM 0 H PHE A 20 8.031 2.959 1.869 1.00 0.00 H new ATOM 0 HA PHE A 20 5.568 1.685 1.696 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.423 0.646 1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.044 -0.381 1.340 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.299 1.177 -0.329 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.558 1.091 -0.292 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.332 1.898 -2.678 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.594 1.813 -2.639 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.481 2.214 -3.839 1.00 0.00 H new ATOM 267 N LYS A 21 5.030 0.498 3.787 1.00 0.00 N ATOM 268 CA LYS A 21 4.663 -0.172 5.029 1.00 0.00 C ATOM 269 C LYS A 21 3.842 -1.426 4.749 1.00 0.00 C ATOM 270 O LYS A 21 2.773 -1.356 4.141 1.00 0.00 O ATOM 271 CB LYS A 21 3.872 0.778 5.931 1.00 0.00 C ATOM 272 CG LYS A 21 3.281 0.103 7.156 1.00 0.00 C ATOM 273 CD LYS A 21 4.223 0.185 8.346 1.00 0.00 C ATOM 274 CE LYS A 21 5.163 -1.009 8.396 1.00 0.00 C ATOM 275 NZ LYS A 21 6.297 -0.784 9.334 1.00 0.00 N ATOM 0 H LYS A 21 4.247 0.681 3.159 1.00 0.00 H new ATOM 0 HA LYS A 21 5.581 -0.466 5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.526 1.588 6.253 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.067 1.230 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.331 0.574 7.409 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.069 -0.942 6.930 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.805 1.105 8.288 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.643 0.232 9.268 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.608 -1.895 8.703 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.552 -1.207 7.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.914 -1.621 9.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.842 0.047 9.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.928 -0.620 10.292 1.00 0.00 H new ATOM 289 N ILE A 22 4.346 -2.571 5.197 1.00 0.00 N ATOM 290 CA ILE A 22 3.657 -3.839 4.996 1.00 0.00 C ATOM 291 C ILE A 22 2.261 -3.810 5.609 1.00 0.00 C ATOM 292 O ILE A 22 2.101 -3.561 6.804 1.00 0.00 O ATOM 293 CB ILE A 22 4.448 -5.012 5.605 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.771 -6.342 5.266 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.570 -4.843 7.112 1.00 0.00 C ATOM 296 CD1 ILE A 22 3.787 -6.669 3.789 1.00 0.00 C ATOM 0 H ILE A 22 5.229 -2.646 5.702 1.00 0.00 H new ATOM 0 HA ILE A 22 3.575 -3.986 3.919 1.00 0.00 H new ATOM 0 HB ILE A 22 5.451 -5.016 5.177 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.268 -7.143 5.813 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.738 -6.313 5.612 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.131 -5.680 7.528 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.091 -3.911 7.333 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.575 -4.817 7.557 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.290 -7.625 3.623 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.264 -5.888 3.238 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.818 -6.730 3.441 1.00 0.00 H new ATOM 308 N HIS A 23 1.252 -4.066 4.782 1.00 0.00 N ATOM 309 CA HIS A 23 -0.132 -4.071 5.243 1.00 0.00 C ATOM 310 C HIS A 23 -0.934 -5.163 4.542 1.00 0.00 C ATOM 311 O HIS A 23 -0.518 -5.688 3.508 1.00 0.00 O ATOM 312 CB HIS A 23 -0.779 -2.708 4.995 1.00 0.00 C ATOM 313 CG HIS A 23 -1.990 -2.457 5.841 1.00 0.00 C ATOM 314 ND1 HIS A 23 -1.949 -2.410 7.218 1.00 0.00 N ATOM 315 CD2 HIS A 23 -3.280 -2.238 5.496 1.00 0.00 C ATOM 316 CE1 HIS A 23 -3.162 -2.174 7.685 1.00 0.00 C ATOM 317 NE2 HIS A 23 -3.988 -2.065 6.660 1.00 0.00 N ATOM 0 H HIS A 23 1.367 -4.273 3.790 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.132 -4.275 6.314 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.044 -1.926 5.186 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.058 -2.633 3.944 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.678 -2.205 4.493 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.432 -2.085 8.727 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.989 -1.882 6.723 1.00 0.00 H new ATOM 325 N THR A 24 -2.086 -5.503 5.112 1.00 0.00 N ATOM 326 CA THR A 24 -2.945 -6.534 4.544 1.00 0.00 C ATOM 327 C THR A 24 -3.878 -5.952 3.488 1.00 0.00 C ATOM 328 O THR A 24 -4.523 -4.927 3.712 1.00 0.00 O ATOM 329 CB THR A 24 -3.788 -7.226 5.632 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.962 -7.559 6.753 1.00 0.00 O ATOM 331 CG2 THR A 24 -4.446 -8.485 5.088 1.00 0.00 C ATOM 0 H THR A 24 -2.445 -5.079 5.967 1.00 0.00 H new ATOM 0 HA THR A 24 -2.289 -7.271 4.080 1.00 0.00 H new ATOM 0 HB THR A 24 -4.569 -6.536 5.949 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.505 -7.997 7.441 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.036 -8.956 5.874 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.097 -8.224 4.253 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.678 -9.178 4.746 1.00 0.00 H new ATOM 339 N TYR A 25 -3.945 -6.611 2.337 1.00 0.00 N ATOM 340 CA TYR A 25 -4.799 -6.158 1.245 1.00 0.00 C ATOM 341 C TYR A 25 -6.009 -7.072 1.083 1.00 0.00 C ATOM 342 O TYR A 25 -5.947 -8.262 1.388 1.00 0.00 O ATOM 343 CB TYR A 25 -4.006 -6.106 -0.062 1.00 0.00 C ATOM 344 CG TYR A 25 -2.682 -5.387 0.060 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.613 -5.968 0.730 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.501 -4.125 -0.493 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.401 -5.314 0.845 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.293 -3.464 -0.384 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.246 -4.062 0.286 1.00 0.00 C ATOM 350 OH TYR A 25 0.959 -3.407 0.398 1.00 0.00 O ATOM 0 H TYR A 25 -3.418 -7.461 2.136 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.154 -5.156 1.487 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.826 -7.124 -0.409 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.609 -5.612 -0.823 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.731 -6.948 1.169 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.319 -3.653 -1.017 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.420 -5.780 1.369 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.169 -2.484 -0.821 1.00 0.00 H new ATOM 0 HH TYR A 25 1.421 -3.708 1.208 1.00 0.00 H new ATOM 360 N GLY A 26 -7.111 -6.505 0.601 1.00 0.00 N ATOM 361 CA GLY A 26 -8.321 -7.283 0.406 1.00 0.00 C ATOM 362 C GLY A 26 -8.769 -7.304 -1.042 1.00 0.00 C ATOM 363 O GLY A 26 -9.847 -7.808 -1.358 1.00 0.00 O ATOM 0 H GLY A 26 -7.187 -5.521 0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.151 -8.305 0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.118 -6.870 1.024 1.00 0.00 H new ATOM 367 N SER A 27 -7.941 -6.754 -1.925 1.00 0.00 N ATOM 368 CA SER A 27 -8.261 -6.707 -3.347 1.00 0.00 C ATOM 369 C SER A 27 -7.060 -7.129 -4.188 1.00 0.00 C ATOM 370 O SER A 27 -5.917 -7.124 -3.731 1.00 0.00 O ATOM 371 CB SER A 27 -8.707 -5.299 -3.744 1.00 0.00 C ATOM 372 OG SER A 27 -7.629 -4.556 -4.285 1.00 0.00 O ATOM 0 H SER A 27 -7.044 -6.335 -1.681 1.00 0.00 H new ATOM 0 HA SER A 27 -9.077 -7.405 -3.534 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.513 -5.362 -4.476 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.108 -4.782 -2.872 1.00 0.00 H new ATOM 0 HG SER A 27 -7.941 -3.660 -4.532 1.00 0.00 H new ATOM 378 N PRO A 28 -7.324 -7.504 -5.448 1.00 0.00 N ATOM 379 CA PRO A 28 -6.279 -7.935 -6.381 1.00 0.00 C ATOM 380 C PRO A 28 -5.373 -6.786 -6.809 1.00 0.00 C ATOM 381 O PRO A 28 -5.714 -6.013 -7.706 1.00 0.00 O ATOM 382 CB PRO A 28 -7.071 -8.467 -7.579 1.00 0.00 C ATOM 383 CG PRO A 28 -8.375 -7.749 -7.520 1.00 0.00 C ATOM 384 CD PRO A 28 -8.664 -7.535 -6.060 1.00 0.00 C ATOM 0 HA PRO A 28 -5.611 -8.671 -5.933 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.552 -8.268 -8.517 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.210 -9.546 -7.514 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.321 -6.798 -8.051 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.164 -8.334 -7.992 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.205 -6.604 -5.890 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.275 -8.339 -5.649 1.00 0.00 H new ATOM 392 N THR A 29 -4.217 -6.678 -6.163 1.00 0.00 N ATOM 393 CA THR A 29 -3.262 -5.622 -6.476 1.00 0.00 C ATOM 394 C THR A 29 -2.132 -6.145 -7.355 1.00 0.00 C ATOM 395 O THR A 29 -1.881 -7.349 -7.409 1.00 0.00 O ATOM 396 CB THR A 29 -2.660 -5.011 -5.196 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.544 -5.223 -4.090 1.00 0.00 O ATOM 398 CG2 THR A 29 -2.409 -3.521 -5.374 1.00 0.00 C ATOM 0 H THR A 29 -3.919 -7.309 -5.419 1.00 0.00 H new ATOM 0 HA THR A 29 -3.811 -4.850 -7.015 1.00 0.00 H new ATOM 0 HB THR A 29 -1.707 -5.502 -4.998 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.154 -4.833 -3.280 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.984 -3.112 -4.458 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.713 -3.365 -6.198 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.350 -3.017 -5.594 1.00 0.00 H new ATOM 406 N PHE A 30 -1.454 -5.233 -8.043 1.00 0.00 N ATOM 407 CA PHE A 30 -0.350 -5.604 -8.922 1.00 0.00 C ATOM 408 C PHE A 30 0.865 -4.715 -8.673 1.00 0.00 C ATOM 409 O PHE A 30 0.740 -3.499 -8.526 1.00 0.00 O ATOM 410 CB PHE A 30 -0.779 -5.501 -10.387 1.00 0.00 C ATOM 411 CG PHE A 30 -2.051 -6.239 -10.692 1.00 0.00 C ATOM 412 CD1 PHE A 30 -3.277 -5.728 -10.297 1.00 0.00 C ATOM 413 CD2 PHE A 30 -2.021 -7.445 -11.374 1.00 0.00 C ATOM 414 CE1 PHE A 30 -4.448 -6.406 -10.575 1.00 0.00 C ATOM 415 CE2 PHE A 30 -3.190 -8.127 -11.656 1.00 0.00 C ATOM 416 CZ PHE A 30 -4.405 -7.606 -11.257 1.00 0.00 C ATOM 0 H PHE A 30 -1.649 -4.232 -8.009 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.075 -6.636 -8.703 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.907 -4.450 -10.647 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.019 -5.891 -11.019 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.317 -4.789 -9.766 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.074 -7.857 -11.689 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.397 -5.998 -10.259 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.153 -9.066 -12.188 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.320 -8.136 -11.478 1.00 0.00 H new ATOM 426 N CYS A 31 2.042 -5.331 -8.625 1.00 0.00 N ATOM 427 CA CYS A 31 3.280 -4.598 -8.393 1.00 0.00 C ATOM 428 C CYS A 31 3.464 -3.497 -9.433 1.00 0.00 C ATOM 429 O CYS A 31 3.386 -3.746 -10.637 1.00 0.00 O ATOM 430 CB CYS A 31 4.476 -5.552 -8.427 1.00 0.00 C ATOM 431 SG CYS A 31 6.069 -4.763 -8.029 1.00 0.00 S ATOM 0 H CYS A 31 2.164 -6.337 -8.744 1.00 0.00 H new ATOM 0 HA CYS A 31 3.220 -4.136 -7.408 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.299 -6.364 -7.722 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.542 -5.999 -9.419 1.00 0.00 H new ATOM 0 HG CYS A 31 6.860 -5.636 -7.479 1.00 0.00 H new ATOM 436 N ASP A 32 3.709 -2.280 -8.961 1.00 0.00 N ATOM 437 CA ASP A 32 3.906 -1.140 -9.850 1.00 0.00 C ATOM 438 C ASP A 32 5.272 -1.208 -10.526 1.00 0.00 C ATOM 439 O ASP A 32 5.498 -0.573 -11.556 1.00 0.00 O ATOM 440 CB ASP A 32 3.772 0.170 -9.072 1.00 0.00 C ATOM 441 CG ASP A 32 3.449 1.347 -9.971 1.00 0.00 C ATOM 442 OD1 ASP A 32 4.269 1.656 -10.861 1.00 0.00 O ATOM 443 OD2 ASP A 32 2.377 1.959 -9.785 1.00 0.00 O ATOM 0 H ASP A 32 3.776 -2.057 -7.968 1.00 0.00 H new ATOM 0 HA ASP A 32 3.137 -1.175 -10.622 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.989 0.065 -8.321 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.701 0.369 -8.538 1.00 0.00 H new ATOM 448 N HIS A 33 6.180 -1.980 -9.938 1.00 0.00 N ATOM 449 CA HIS A 33 7.524 -2.130 -10.483 1.00 0.00 C ATOM 450 C HIS A 33 7.543 -3.161 -11.607 1.00 0.00 C ATOM 451 O HIS A 33 7.793 -2.827 -12.766 1.00 0.00 O ATOM 452 CB HIS A 33 8.501 -2.542 -9.381 1.00 0.00 C ATOM 453 CG HIS A 33 9.893 -2.789 -9.876 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.403 -3.804 -10.612 1.00 0.00 N flip ATOM 455 CD2 HIS A 33 10.945 -1.934 -9.623 1.00 0.00 C flip ATOM 456 CE1 HIS A 33 11.740 -3.546 -10.790 1.00 0.00 C flip ATOM 457 NE2 HIS A 33 12.042 -2.412 -10.184 1.00 0.00 N flip ATOM 0 H HIS A 33 6.009 -2.511 -9.084 1.00 0.00 H new ATOM 0 HA HIS A 33 7.833 -1.168 -10.891 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.528 -1.762 -8.620 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.130 -3.446 -8.898 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.882 -1.017 -9.055 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.432 -4.169 -11.337 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.965 -1.979 -10.154 1.00 0.00 H new ATOM 465 N CYS A 34 7.278 -4.416 -11.258 1.00 0.00 N ATOM 466 CA CYS A 34 7.265 -5.496 -12.236 1.00 0.00 C ATOM 467 C CYS A 34 5.984 -5.465 -13.065 1.00 0.00 C ATOM 468 O CYS A 34 6.027 -5.348 -14.289 1.00 0.00 O ATOM 469 CB CYS A 34 7.398 -6.849 -11.535 1.00 0.00 C ATOM 470 SG CYS A 34 8.532 -6.839 -10.109 1.00 0.00 S ATOM 0 H CYS A 34 7.069 -4.709 -10.304 1.00 0.00 H new ATOM 0 HA CYS A 34 8.114 -5.356 -12.905 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.412 -7.171 -11.199 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.746 -7.588 -12.257 1.00 0.00 H new ATOM 0 HG CYS A 34 9.299 -5.792 -10.172 1.00 0.00 H new ATOM 475 N GLY A 35 4.845 -5.569 -12.388 1.00 0.00 N ATOM 476 CA GLY A 35 3.568 -5.551 -13.077 1.00 0.00 C ATOM 477 C GLY A 35 2.793 -6.841 -12.897 1.00 0.00 C ATOM 478 O GLY A 35 1.928 -7.172 -13.708 1.00 0.00 O ATOM 0 H GLY A 35 4.784 -5.665 -11.374 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.971 -4.718 -12.707 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.735 -5.376 -14.140 1.00 0.00 H new ATOM 482 N SER A 36 3.104 -7.573 -11.833 1.00 0.00 N ATOM 483 CA SER A 36 2.435 -8.838 -11.552 1.00 0.00 C ATOM 484 C SER A 36 1.596 -8.739 -10.282 1.00 0.00 C ATOM 485 O SER A 36 1.935 -8.001 -9.356 1.00 0.00 O ATOM 486 CB SER A 36 3.462 -9.963 -11.411 1.00 0.00 C ATOM 487 OG SER A 36 3.972 -10.349 -12.676 1.00 0.00 O ATOM 0 H SER A 36 3.816 -7.312 -11.150 1.00 0.00 H new ATOM 0 HA SER A 36 1.773 -9.063 -12.388 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.280 -9.635 -10.770 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.001 -10.822 -10.924 1.00 0.00 H new ATOM 0 HG SER A 36 4.628 -11.068 -12.559 1.00 0.00 H new ATOM 493 N LEU A 37 0.498 -9.486 -10.246 1.00 0.00 N ATOM 494 CA LEU A 37 -0.391 -9.483 -9.090 1.00 0.00 C ATOM 495 C LEU A 37 0.360 -9.881 -7.823 1.00 0.00 C ATOM 496 O LEU A 37 1.347 -10.616 -7.879 1.00 0.00 O ATOM 497 CB LEU A 37 -1.564 -10.438 -9.322 1.00 0.00 C ATOM 498 CG LEU A 37 -2.657 -10.431 -8.252 1.00 0.00 C ATOM 499 CD1 LEU A 37 -3.700 -9.368 -8.562 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.306 -11.803 -8.144 1.00 0.00 C ATOM 0 H LEU A 37 0.202 -10.101 -11.004 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.774 -8.471 -8.960 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.021 -10.194 -10.281 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.171 -11.451 -9.405 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.199 -10.192 -7.292 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.470 -9.378 -7.790 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.224 -8.388 -8.588 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.155 -9.576 -9.531 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.081 -11.780 -7.378 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.751 -12.072 -9.102 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.552 -12.542 -7.874 1.00 0.00 H new ATOM 512 N LEU A 38 -0.114 -9.394 -6.682 1.00 0.00 N ATOM 513 CA LEU A 38 0.511 -9.700 -5.401 1.00 0.00 C ATOM 514 C LEU A 38 -0.260 -10.793 -4.666 1.00 0.00 C ATOM 515 O LEU A 38 -1.275 -10.525 -4.023 1.00 0.00 O ATOM 516 CB LEU A 38 0.586 -8.442 -4.534 1.00 0.00 C ATOM 517 CG LEU A 38 1.242 -7.221 -5.179 1.00 0.00 C ATOM 518 CD1 LEU A 38 1.019 -5.982 -4.325 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.728 -7.464 -5.393 1.00 0.00 C ATOM 0 H LEU A 38 -0.930 -8.785 -6.618 1.00 0.00 H new ATOM 0 HA LEU A 38 1.521 -10.061 -5.595 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.426 -8.170 -4.235 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.133 -8.685 -3.623 1.00 0.00 H new ATOM 0 HG LEU A 38 0.779 -7.055 -6.152 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.493 -5.123 -4.800 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.050 -5.797 -4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.455 -6.137 -3.338 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.178 -6.584 -5.853 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.207 -7.657 -4.433 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.865 -8.325 -6.047 1.00 0.00 H new ATOM 531 N TYR A 39 0.231 -12.023 -4.764 1.00 0.00 N ATOM 532 CA TYR A 39 -0.412 -13.156 -4.109 1.00 0.00 C ATOM 533 C TYR A 39 -0.262 -13.066 -2.594 1.00 0.00 C ATOM 534 O TYR A 39 0.242 -12.076 -2.066 1.00 0.00 O ATOM 535 CB TYR A 39 0.186 -14.471 -4.615 1.00 0.00 C ATOM 536 CG TYR A 39 0.843 -14.355 -5.972 1.00 0.00 C ATOM 537 CD1 TYR A 39 2.181 -14.002 -6.090 1.00 0.00 C ATOM 538 CD2 TYR A 39 0.124 -14.599 -7.136 1.00 0.00 C ATOM 539 CE1 TYR A 39 2.785 -13.894 -7.327 1.00 0.00 C ATOM 540 CE2 TYR A 39 0.720 -14.495 -8.378 1.00 0.00 C ATOM 541 CZ TYR A 39 2.051 -14.142 -8.469 1.00 0.00 C ATOM 542 OH TYR A 39 2.649 -14.037 -9.703 1.00 0.00 O ATOM 0 H TYR A 39 1.072 -12.261 -5.290 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.474 -13.130 -4.353 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.922 -14.827 -3.894 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.601 -15.223 -4.665 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.759 -13.809 -5.199 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.918 -14.875 -7.069 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.826 -13.617 -7.400 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.147 -14.689 -9.273 1.00 0.00 H new ATOM 0 HH TYR A 39 1.995 -14.245 -10.402 1.00 0.00 H new ATOM 552 N GLY A 40 -0.704 -14.111 -1.899 1.00 0.00 N ATOM 553 CA GLY A 40 -0.610 -14.131 -0.451 1.00 0.00 C ATOM 554 C GLY A 40 -1.907 -13.722 0.220 1.00 0.00 C ATOM 555 O GLY A 40 -2.719 -13.006 -0.367 1.00 0.00 O ATOM 0 H GLY A 40 -1.125 -14.943 -2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.334 -15.133 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.188 -13.460 -0.132 1.00 0.00 H new ATOM 559 N LEU A 41 -2.103 -14.179 1.452 1.00 0.00 N ATOM 560 CA LEU A 41 -3.311 -13.858 2.203 1.00 0.00 C ATOM 561 C LEU A 41 -3.084 -12.654 3.112 1.00 0.00 C ATOM 562 O LEU A 41 -3.897 -11.730 3.151 1.00 0.00 O ATOM 563 CB LEU A 41 -3.754 -15.063 3.035 1.00 0.00 C ATOM 564 CG LEU A 41 -5.260 -15.216 3.246 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.972 -15.383 1.912 1.00 0.00 C ATOM 566 CD2 LEU A 41 -5.554 -16.397 4.160 1.00 0.00 C ATOM 0 H LEU A 41 -1.441 -14.773 1.952 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.096 -13.608 1.490 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.381 -15.968 2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.275 -15.000 4.012 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.634 -14.310 3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.043 -15.491 2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.790 -14.507 1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.594 -16.272 1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.631 -16.490 4.299 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.166 -17.311 3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.076 -16.237 5.127 1.00 0.00 H new ATOM 578 N ILE A 42 -1.972 -12.671 3.840 1.00 0.00 N ATOM 579 CA ILE A 42 -1.636 -11.579 4.746 1.00 0.00 C ATOM 580 C ILE A 42 -0.236 -11.044 4.466 1.00 0.00 C ATOM 581 O ILE A 42 0.706 -11.812 4.269 1.00 0.00 O ATOM 582 CB ILE A 42 -1.719 -12.023 6.218 1.00 0.00 C ATOM 583 CG1 ILE A 42 -1.646 -10.808 7.145 1.00 0.00 C ATOM 584 CG2 ILE A 42 -0.605 -13.008 6.538 1.00 0.00 C ATOM 585 CD1 ILE A 42 -0.233 -10.416 7.517 1.00 0.00 C ATOM 0 H ILE A 42 -1.289 -13.428 3.820 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.366 -10.789 4.572 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.675 -12.522 6.378 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -2.134 -9.962 6.661 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.207 -11.021 8.055 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.677 -13.312 7.582 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.699 -13.885 5.897 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.361 -12.534 6.364 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.258 -9.548 8.175 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.252 -11.247 8.030 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.326 -10.171 6.614 1.00 0.00 H new ATOM 597 N HIS A 43 -0.106 -9.721 4.452 1.00 0.00 N ATOM 598 CA HIS A 43 1.180 -9.082 4.198 1.00 0.00 C ATOM 599 C HIS A 43 1.696 -9.431 2.806 1.00 0.00 C ATOM 600 O HIS A 43 2.831 -9.880 2.649 1.00 0.00 O ATOM 601 CB HIS A 43 2.201 -9.506 5.254 1.00 0.00 C ATOM 602 CG HIS A 43 2.150 -8.681 6.503 1.00 0.00 C ATOM 603 ND1 HIS A 43 1.243 -7.768 6.924 1.00 0.00 N flip ATOM 604 CD2 HIS A 43 3.114 -8.744 7.487 1.00 0.00 C flip ATOM 605 CE1 HIS A 43 1.671 -7.302 8.143 1.00 0.00 C flip ATOM 606 NE2 HIS A 43 2.801 -7.907 8.460 1.00 0.00 N flip ATOM 0 H HIS A 43 -0.875 -9.071 4.614 1.00 0.00 H new ATOM 0 HA HIS A 43 1.038 -8.003 4.253 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.032 -10.551 5.512 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.202 -9.441 4.826 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.988 -9.378 7.466 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.165 -6.561 8.745 1.00 0.00 H new ATOM 0 HE2 HIS A 43 3.341 -7.754 9.312 1.00 0.00 H new ATOM 614 N GLN A 44 0.854 -9.223 1.799 1.00 0.00 N ATOM 615 CA GLN A 44 1.225 -9.518 0.420 1.00 0.00 C ATOM 616 C GLN A 44 2.368 -8.619 -0.041 1.00 0.00 C ATOM 617 O GLN A 44 3.475 -9.089 -0.299 1.00 0.00 O ATOM 618 CB GLN A 44 0.018 -9.342 -0.504 1.00 0.00 C ATOM 619 CG GLN A 44 -1.194 -10.158 -0.083 1.00 0.00 C ATOM 620 CD GLN A 44 -2.497 -9.566 -0.584 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.509 -8.756 -1.511 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.604 -9.970 0.028 1.00 0.00 N ATOM 0 H GLN A 44 -0.089 -8.852 1.912 1.00 0.00 H new ATOM 0 HA GLN A 44 1.561 -10.554 0.375 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.256 -8.288 -0.533 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.302 -9.625 -1.517 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.092 -11.175 -0.461 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.223 -10.224 1.005 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.548 -10.643 0.792 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.511 -9.607 -0.266 1.00 0.00 H new ATOM 631 N GLY A 45 2.091 -7.322 -0.141 1.00 0.00 N ATOM 632 CA GLY A 45 3.106 -6.378 -0.571 1.00 0.00 C ATOM 633 C GLY A 45 3.180 -5.158 0.326 1.00 0.00 C ATOM 634 O GLY A 45 2.504 -5.093 1.353 1.00 0.00 O ATOM 0 H GLY A 45 1.182 -6.909 0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.076 -6.874 -0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.894 -6.062 -1.592 1.00 0.00 H new ATOM 638 N MET A 46 4.003 -4.190 -0.062 1.00 0.00 N ATOM 639 CA MET A 46 4.162 -2.966 0.715 1.00 0.00 C ATOM 640 C MET A 46 3.447 -1.798 0.043 1.00 0.00 C ATOM 641 O MET A 46 3.497 -1.645 -1.177 1.00 0.00 O ATOM 642 CB MET A 46 5.646 -2.637 0.890 1.00 0.00 C ATOM 643 CG MET A 46 6.514 -3.860 1.139 1.00 0.00 C ATOM 644 SD MET A 46 7.994 -3.479 2.096 1.00 0.00 S ATOM 645 CE MET A 46 7.271 -3.033 3.674 1.00 0.00 C ATOM 0 H MET A 46 4.570 -4.229 -0.909 1.00 0.00 H new ATOM 0 HA MET A 46 3.714 -3.128 1.696 1.00 0.00 H new ATOM 0 HB2 MET A 46 6.004 -2.123 -0.002 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.760 -1.944 1.724 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.930 -4.614 1.666 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.806 -4.294 0.183 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.917 -3.379 4.481 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.166 -1.950 3.733 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.290 -3.498 3.769 1.00 0.00 H new ATOM 655 N LYS A 47 2.780 -0.977 0.847 1.00 0.00 N ATOM 656 CA LYS A 47 2.055 0.178 0.332 1.00 0.00 C ATOM 657 C LYS A 47 2.605 1.473 0.920 1.00 0.00 C ATOM 658 O LYS A 47 2.654 1.642 2.138 1.00 0.00 O ATOM 659 CB LYS A 47 0.563 0.054 0.651 1.00 0.00 C ATOM 660 CG LYS A 47 -0.326 0.871 -0.269 1.00 0.00 C ATOM 661 CD LYS A 47 -0.216 0.404 -1.711 1.00 0.00 C ATOM 662 CE LYS A 47 -1.534 0.569 -2.452 1.00 0.00 C ATOM 663 NZ LYS A 47 -1.889 2.003 -2.640 1.00 0.00 N ATOM 0 H LYS A 47 2.727 -1.091 1.859 1.00 0.00 H new ATOM 0 HA LYS A 47 2.188 0.206 -0.749 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.272 -0.995 0.586 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.393 0.369 1.681 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.362 0.793 0.061 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.049 1.923 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.563 0.972 -2.220 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.087 -0.643 -1.734 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.468 0.081 -3.424 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.328 0.068 -1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.881 2.078 -2.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.763 2.512 -1.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.272 2.421 -3.365 1.00 0.00 H new ATOM 677 N CYS A 48 3.017 2.386 0.046 1.00 0.00 N ATOM 678 CA CYS A 48 3.563 3.667 0.478 1.00 0.00 C ATOM 679 C CYS A 48 2.475 4.543 1.091 1.00 0.00 C ATOM 680 O CYS A 48 1.284 4.301 0.894 1.00 0.00 O ATOM 681 CB CYS A 48 4.213 4.392 -0.702 1.00 0.00 C ATOM 682 SG CYS A 48 5.466 5.624 -0.220 1.00 0.00 S ATOM 0 H CYS A 48 2.983 2.262 -0.966 1.00 0.00 H new ATOM 0 HA CYS A 48 4.320 3.473 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.677 3.654 -1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.435 4.889 -1.282 1.00 0.00 H new ATOM 0 HG CYS A 48 6.506 5.510 -0.991 1.00 0.00 H new ATOM 687 N ASP A 49 2.893 5.561 1.835 1.00 0.00 N ATOM 688 CA ASP A 49 1.954 6.475 2.477 1.00 0.00 C ATOM 689 C ASP A 49 1.930 7.821 1.759 1.00 0.00 C ATOM 690 O ASP A 49 1.083 8.671 2.038 1.00 0.00 O ATOM 691 CB ASP A 49 2.327 6.673 3.947 1.00 0.00 C ATOM 692 CG ASP A 49 1.761 5.586 4.839 1.00 0.00 C ATOM 693 OD1 ASP A 49 0.664 5.074 4.529 1.00 0.00 O ATOM 694 OD2 ASP A 49 2.414 5.247 5.847 1.00 0.00 O ATOM 0 H ASP A 49 3.875 5.774 2.009 1.00 0.00 H new ATOM 0 HA ASP A 49 0.958 6.035 2.419 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.413 6.690 4.044 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.961 7.643 4.284 1.00 0.00 H new ATOM 699 N THR A 50 2.866 8.010 0.834 1.00 0.00 N ATOM 700 CA THR A 50 2.953 9.253 0.078 1.00 0.00 C ATOM 701 C THR A 50 2.586 9.034 -1.385 1.00 0.00 C ATOM 702 O THR A 50 1.864 9.833 -1.982 1.00 0.00 O ATOM 703 CB THR A 50 4.367 9.859 0.155 1.00 0.00 C ATOM 704 OG1 THR A 50 4.559 10.793 -0.913 1.00 0.00 O ATOM 705 CG2 THR A 50 5.427 8.771 0.082 1.00 0.00 C ATOM 0 H THR A 50 3.575 7.318 0.591 1.00 0.00 H new ATOM 0 HA THR A 50 2.243 9.947 0.528 1.00 0.00 H new ATOM 0 HB THR A 50 4.465 10.375 1.110 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.460 11.175 -0.856 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.417 9.223 0.138 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.296 8.079 0.914 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.328 8.230 -0.859 1.00 0.00 H new ATOM 713 N CYS A 51 3.087 7.945 -1.959 1.00 0.00 N ATOM 714 CA CYS A 51 2.812 7.620 -3.354 1.00 0.00 C ATOM 715 C CYS A 51 1.893 6.406 -3.458 1.00 0.00 C ATOM 716 O CYS A 51 1.576 5.946 -4.555 1.00 0.00 O ATOM 717 CB CYS A 51 4.118 7.349 -4.103 1.00 0.00 C ATOM 718 SG CYS A 51 4.870 5.733 -3.728 1.00 0.00 S ATOM 0 H CYS A 51 3.686 7.273 -1.480 1.00 0.00 H new ATOM 0 HA CYS A 51 2.310 8.474 -3.808 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.929 7.409 -5.175 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.833 8.135 -3.861 1.00 0.00 H new ATOM 0 HG CYS A 51 5.242 5.706 -2.483 1.00 0.00 H new ATOM 723 N ASP A 52 1.467 5.893 -2.309 1.00 0.00 N ATOM 724 CA ASP A 52 0.583 4.734 -2.270 1.00 0.00 C ATOM 725 C ASP A 52 0.891 3.777 -3.417 1.00 0.00 C ATOM 726 O ASP A 52 0.002 3.402 -4.181 1.00 0.00 O ATOM 727 CB ASP A 52 -0.879 5.179 -2.339 1.00 0.00 C ATOM 728 CG ASP A 52 -1.352 5.816 -1.047 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.927 6.953 -0.755 1.00 0.00 O ATOM 730 OD2 ASP A 52 -2.147 5.177 -0.327 1.00 0.00 O ATOM 0 H ASP A 52 1.720 6.262 -1.392 1.00 0.00 H new ATOM 0 HA ASP A 52 0.752 4.211 -1.329 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.001 5.889 -3.157 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.507 4.318 -2.568 1.00 0.00 H new ATOM 735 N MET A 53 2.156 3.386 -3.531 1.00 0.00 N ATOM 736 CA MET A 53 2.581 2.472 -4.585 1.00 0.00 C ATOM 737 C MET A 53 2.722 1.051 -4.048 1.00 0.00 C ATOM 738 O MET A 53 3.471 0.806 -3.104 1.00 0.00 O ATOM 739 CB MET A 53 3.908 2.936 -5.188 1.00 0.00 C ATOM 740 CG MET A 53 4.258 2.241 -6.494 1.00 0.00 C ATOM 741 SD MET A 53 5.754 2.904 -7.253 1.00 0.00 S ATOM 742 CE MET A 53 6.966 1.697 -6.721 1.00 0.00 C ATOM 0 H MET A 53 2.904 3.688 -2.907 1.00 0.00 H new ATOM 0 HA MET A 53 1.817 2.474 -5.363 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.864 4.012 -5.359 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.706 2.760 -4.467 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.390 1.175 -6.310 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.426 2.343 -7.190 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.966 2.122 -6.809 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.778 1.426 -5.682 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.893 0.808 -7.347 1.00 0.00 H new ATOM 752 N ASN A 54 1.996 0.118 -4.657 1.00 0.00 N ATOM 753 CA ASN A 54 2.040 -1.278 -4.239 1.00 0.00 C ATOM 754 C ASN A 54 3.175 -2.020 -4.939 1.00 0.00 C ATOM 755 O ASN A 54 3.307 -1.964 -6.161 1.00 0.00 O ATOM 756 CB ASN A 54 0.706 -1.965 -4.539 1.00 0.00 C ATOM 757 CG ASN A 54 0.056 -1.436 -5.803 1.00 0.00 C ATOM 758 OD1 ASN A 54 -1.225 -1.100 -5.713 1.00 0.00 O flip ATOM 759 ND2 ASN A 54 0.699 -1.332 -6.848 1.00 0.00 N flip ATOM 0 H ASN A 54 1.371 0.304 -5.441 1.00 0.00 H new ATOM 0 HA ASN A 54 2.221 -1.304 -3.164 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.867 -3.038 -4.638 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.029 -1.821 -3.697 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.682 -1.602 -6.871 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.248 -0.975 -7.691 1.00 0.00 H new ATOM 766 N VAL A 55 3.993 -2.714 -4.154 1.00 0.00 N ATOM 767 CA VAL A 55 5.116 -3.469 -4.698 1.00 0.00 C ATOM 768 C VAL A 55 5.439 -4.677 -3.826 1.00 0.00 C ATOM 769 O VAL A 55 4.881 -4.841 -2.741 1.00 0.00 O ATOM 770 CB VAL A 55 6.375 -2.589 -4.824 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.276 -1.688 -6.045 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.579 -1.768 -3.560 1.00 0.00 C ATOM 0 H VAL A 55 3.899 -2.769 -3.140 1.00 0.00 H new ATOM 0 HA VAL A 55 4.819 -3.809 -5.690 1.00 0.00 H new ATOM 0 HB VAL A 55 7.241 -3.239 -4.951 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.174 -1.074 -6.118 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.181 -2.300 -6.942 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.402 -1.043 -5.952 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.472 -1.152 -3.666 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.713 -1.126 -3.399 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.698 -2.436 -2.707 1.00 0.00 H new ATOM 782 N HIS A 56 6.345 -5.522 -4.309 1.00 0.00 N ATOM 783 CA HIS A 56 6.745 -6.717 -3.573 1.00 0.00 C ATOM 784 C HIS A 56 7.697 -6.361 -2.435 1.00 0.00 C ATOM 785 O HIS A 56 8.477 -5.414 -2.536 1.00 0.00 O ATOM 786 CB HIS A 56 7.409 -7.723 -4.514 1.00 0.00 C ATOM 787 CG HIS A 56 6.533 -8.147 -5.652 1.00 0.00 C ATOM 788 ND1 HIS A 56 6.795 -7.819 -6.966 1.00 0.00 N ATOM 789 CD2 HIS A 56 5.394 -8.878 -5.668 1.00 0.00 C ATOM 790 CE1 HIS A 56 5.854 -8.329 -7.740 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.992 -8.977 -6.978 1.00 0.00 N ATOM 0 H HIS A 56 6.816 -5.402 -5.206 1.00 0.00 H new ATOM 0 HA HIS A 56 5.849 -7.168 -3.146 1.00 0.00 H new ATOM 0 HB2 HIS A 56 8.324 -7.285 -4.914 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.701 -8.604 -3.943 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.894 -9.304 -4.811 1.00 0.00 H new ATOM 0 HE1 HIS A 56 5.799 -8.232 -8.814 1.00 0.00 H new ATOM 0 HE2 HIS A 56 4.163 -9.471 -7.308 1.00 0.00 H new ATOM 799 N LYS A 57 7.627 -7.126 -1.351 1.00 0.00 N ATOM 800 CA LYS A 57 8.482 -6.894 -0.193 1.00 0.00 C ATOM 801 C LYS A 57 9.950 -6.836 -0.604 1.00 0.00 C ATOM 802 O LYS A 57 10.732 -6.074 -0.036 1.00 0.00 O ATOM 803 CB LYS A 57 8.276 -7.995 0.849 1.00 0.00 C ATOM 804 CG LYS A 57 8.478 -7.525 2.279 1.00 0.00 C ATOM 805 CD LYS A 57 7.167 -7.094 2.915 1.00 0.00 C ATOM 806 CE LYS A 57 6.511 -8.239 3.672 1.00 0.00 C ATOM 807 NZ LYS A 57 5.646 -9.067 2.786 1.00 0.00 N ATOM 0 H LYS A 57 6.986 -7.913 -1.250 1.00 0.00 H new ATOM 0 HA LYS A 57 8.207 -5.934 0.244 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.268 -8.397 0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.967 -8.812 0.643 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.922 -8.328 2.867 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.181 -6.692 2.293 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.348 -6.263 3.596 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.489 -6.731 2.143 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.281 -8.868 4.118 1.00 0.00 H new ATOM 0 HE3 LYS A 57 5.914 -7.838 4.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.736 -9.246 3.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.480 -8.562 1.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.117 -9.973 2.589 1.00 0.00 H new ATOM 821 N GLN A 58 10.315 -7.645 -1.593 1.00 0.00 N ATOM 822 CA GLN A 58 11.689 -7.684 -2.079 1.00 0.00 C ATOM 823 C GLN A 58 11.917 -6.625 -3.153 1.00 0.00 C ATOM 824 O GLN A 58 13.046 -6.404 -3.592 1.00 0.00 O ATOM 825 CB GLN A 58 12.016 -9.070 -2.636 1.00 0.00 C ATOM 826 CG GLN A 58 11.272 -9.402 -3.919 1.00 0.00 C ATOM 827 CD GLN A 58 11.755 -10.689 -4.558 1.00 0.00 C ATOM 828 OE1 GLN A 58 12.952 -10.872 -4.783 1.00 0.00 O ATOM 829 NE2 GLN A 58 10.825 -11.590 -4.853 1.00 0.00 N ATOM 0 H GLN A 58 9.679 -8.282 -2.073 1.00 0.00 H new ATOM 0 HA GLN A 58 12.351 -7.472 -1.239 1.00 0.00 H new ATOM 0 HB2 GLN A 58 13.088 -9.134 -2.821 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.777 -9.821 -1.883 1.00 0.00 H new ATOM 0 HG2 GLN A 58 10.206 -9.485 -3.705 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.393 -8.582 -4.627 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.845 -11.396 -4.649 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.091 -12.476 -5.284 1.00 0.00 H new ATOM 838 N CYS A 59 10.838 -5.973 -3.573 1.00 0.00 N ATOM 839 CA CYS A 59 10.919 -4.938 -4.597 1.00 0.00 C ATOM 840 C CYS A 59 11.170 -3.571 -3.968 1.00 0.00 C ATOM 841 O CYS A 59 11.931 -2.762 -4.500 1.00 0.00 O ATOM 842 CB CYS A 59 9.630 -4.904 -5.420 1.00 0.00 C ATOM 843 SG CYS A 59 9.610 -6.071 -6.819 1.00 0.00 S ATOM 0 H CYS A 59 9.896 -6.143 -3.220 1.00 0.00 H new ATOM 0 HA CYS A 59 11.755 -5.176 -5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.787 -5.124 -4.765 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.482 -3.894 -5.801 1.00 0.00 H new ATOM 0 HG CYS A 59 8.455 -6.664 -6.873 1.00 0.00 H new ATOM 848 N VAL A 60 10.526 -3.320 -2.833 1.00 0.00 N ATOM 849 CA VAL A 60 10.681 -2.051 -2.131 1.00 0.00 C ATOM 850 C VAL A 60 12.152 -1.680 -1.984 1.00 0.00 C ATOM 851 O VAL A 60 12.513 -0.504 -2.030 1.00 0.00 O ATOM 852 CB VAL A 60 10.033 -2.100 -0.734 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.525 -1.931 -0.838 1.00 0.00 C ATOM 854 CG2 VAL A 60 10.384 -3.402 -0.030 1.00 0.00 C ATOM 0 H VAL A 60 9.892 -3.978 -2.380 1.00 0.00 H new ATOM 0 HA VAL A 60 10.177 -1.294 -2.731 1.00 0.00 H new ATOM 0 HB VAL A 60 10.427 -1.275 -0.141 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.085 -1.968 0.159 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.298 -0.970 -1.299 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.110 -2.733 -1.448 1.00 0.00 H new ATOM 0 HG21 VAL A 60 9.918 -3.420 0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.020 -4.244 -0.619 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.466 -3.477 0.079 1.00 0.00 H new ATOM 864 N ILE A 61 12.997 -2.690 -1.807 1.00 0.00 N ATOM 865 CA ILE A 61 14.429 -2.470 -1.655 1.00 0.00 C ATOM 866 C ILE A 61 15.074 -2.107 -2.989 1.00 0.00 C ATOM 867 O ILE A 61 16.111 -1.445 -3.028 1.00 0.00 O ATOM 868 CB ILE A 61 15.132 -3.714 -1.080 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.630 -3.449 -0.915 1.00 0.00 C ATOM 870 CG2 ILE A 61 14.897 -4.919 -1.978 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.330 -4.463 -0.037 1.00 0.00 C ATOM 0 H ILE A 61 12.714 -3.669 -1.765 1.00 0.00 H new ATOM 0 HA ILE A 61 14.548 -1.640 -0.958 1.00 0.00 H new ATOM 0 HB ILE A 61 14.710 -3.930 -0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.101 -3.445 -1.898 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.770 -2.455 -0.491 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.400 -5.790 -1.558 1.00 0.00 H new ATOM 0 HG22 ILE A 61 13.827 -5.117 -2.049 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.295 -4.715 -2.972 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.388 -4.213 0.035 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.886 -4.451 0.958 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.221 -5.457 -0.471 1.00 0.00 H new ATOM 883 N ASN A 62 14.452 -2.543 -4.079 1.00 0.00 N ATOM 884 CA ASN A 62 14.965 -2.263 -5.415 1.00 0.00 C ATOM 885 C ASN A 62 14.428 -0.933 -5.936 1.00 0.00 C ATOM 886 O ASN A 62 15.106 -0.227 -6.682 1.00 0.00 O ATOM 887 CB ASN A 62 14.584 -3.391 -6.377 1.00 0.00 C ATOM 888 CG ASN A 62 15.415 -4.641 -6.160 1.00 0.00 C ATOM 889 OD1 ASN A 62 16.565 -4.718 -6.593 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.834 -5.628 -5.488 1.00 0.00 N ATOM 0 H ASN A 62 13.592 -3.092 -4.064 1.00 0.00 H new ATOM 0 HA ASN A 62 16.051 -2.198 -5.354 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.529 -3.633 -6.249 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.710 -3.048 -7.404 1.00 0.00 H new ATOM 0 HD21 ASN A 62 15.343 -6.494 -5.312 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.879 -5.520 -5.148 1.00 0.00 H new ATOM 897 N VAL A 63 13.206 -0.596 -5.535 1.00 0.00 N ATOM 898 CA VAL A 63 12.579 0.650 -5.959 1.00 0.00 C ATOM 899 C VAL A 63 13.414 1.855 -5.542 1.00 0.00 C ATOM 900 O VAL A 63 13.874 1.959 -4.405 1.00 0.00 O ATOM 901 CB VAL A 63 11.162 0.792 -5.373 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.564 2.141 -5.744 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.271 -0.344 -5.851 1.00 0.00 C ATOM 0 H VAL A 63 12.631 -1.169 -4.917 1.00 0.00 H new ATOM 0 HA VAL A 63 12.513 0.618 -7.046 1.00 0.00 H new ATOM 0 HB VAL A 63 11.230 0.737 -4.287 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.563 2.224 -5.321 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.192 2.939 -5.348 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.508 2.228 -6.829 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.274 -0.227 -5.427 1.00 0.00 H new ATOM 0 HG22 VAL A 63 10.207 -0.323 -6.939 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.692 -1.297 -5.530 1.00 0.00 H new ATOM 913 N PRO A 64 13.614 2.790 -6.482 1.00 0.00 N ATOM 914 CA PRO A 64 14.394 4.007 -6.235 1.00 0.00 C ATOM 915 C PRO A 64 13.682 4.969 -5.290 1.00 0.00 C ATOM 916 O PRO A 64 12.522 5.321 -5.505 1.00 0.00 O ATOM 917 CB PRO A 64 14.533 4.628 -7.627 1.00 0.00 C ATOM 918 CG PRO A 64 13.361 4.113 -8.390 1.00 0.00 C ATOM 919 CD PRO A 64 13.095 2.732 -7.859 1.00 0.00 C ATOM 0 HA PRO A 64 15.348 3.790 -5.754 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.526 5.717 -7.577 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.472 4.337 -8.099 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.493 4.758 -8.253 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.573 4.086 -9.459 1.00 0.00 H new ATOM 0 HD2 PRO A 64 12.032 2.492 -7.878 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.604 1.970 -8.449 1.00 0.00 H new ATOM 927 N SER A 65 14.385 5.392 -4.244 1.00 0.00 N ATOM 928 CA SER A 65 13.818 6.312 -3.265 1.00 0.00 C ATOM 929 C SER A 65 12.930 7.350 -3.944 1.00 0.00 C ATOM 930 O SER A 65 11.983 7.861 -3.346 1.00 0.00 O ATOM 931 CB SER A 65 14.934 7.011 -2.485 1.00 0.00 C ATOM 932 OG SER A 65 14.463 8.202 -1.878 1.00 0.00 O ATOM 0 H SER A 65 15.347 5.113 -4.053 1.00 0.00 H new ATOM 0 HA SER A 65 13.206 5.734 -2.572 1.00 0.00 H new ATOM 0 HB2 SER A 65 15.324 6.339 -1.720 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.761 7.244 -3.156 1.00 0.00 H new ATOM 0 HG SER A 65 15.130 8.911 -1.989 1.00 0.00 H new ATOM 938 N LEU A 66 13.243 7.657 -5.198 1.00 0.00 N ATOM 939 CA LEU A 66 12.474 8.634 -5.962 1.00 0.00 C ATOM 940 C LEU A 66 10.984 8.507 -5.664 1.00 0.00 C ATOM 941 O LEU A 66 10.288 7.686 -6.262 1.00 0.00 O ATOM 942 CB LEU A 66 12.724 8.451 -7.460 1.00 0.00 C ATOM 943 CG LEU A 66 14.023 9.049 -8.001 1.00 0.00 C ATOM 944 CD1 LEU A 66 13.822 10.507 -8.384 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.140 8.914 -6.977 1.00 0.00 C ATOM 0 H LEU A 66 14.024 7.244 -5.708 1.00 0.00 H new ATOM 0 HA LEU A 66 12.801 9.630 -5.665 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.719 7.384 -7.681 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.889 8.893 -8.004 1.00 0.00 H new ATOM 0 HG LEU A 66 14.309 8.496 -8.896 1.00 0.00 H new ATOM 0 HD11 LEU A 66 14.758 10.915 -8.767 1.00 0.00 H new ATOM 0 HD12 LEU A 66 13.053 10.578 -9.153 1.00 0.00 H new ATOM 0 HD13 LEU A 66 13.511 11.074 -7.507 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.057 9.345 -7.380 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.862 9.440 -6.064 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.303 7.860 -6.753 1.00 0.00 H new ATOM 957 N CYS A 67 10.499 9.327 -4.737 1.00 0.00 N ATOM 958 CA CYS A 67 9.091 9.308 -4.360 1.00 0.00 C ATOM 959 C CYS A 67 8.538 10.726 -4.252 1.00 0.00 C ATOM 960 O CYS A 67 9.271 11.669 -3.955 1.00 0.00 O ATOM 961 CB CYS A 67 8.907 8.575 -3.030 1.00 0.00 C ATOM 962 SG CYS A 67 7.168 8.254 -2.592 1.00 0.00 S ATOM 0 H CYS A 67 11.061 10.013 -4.233 1.00 0.00 H new ATOM 0 HA CYS A 67 8.540 8.780 -5.138 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.441 7.626 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.368 9.163 -2.236 1.00 0.00 H new ATOM 0 HG CYS A 67 6.678 7.355 -3.393 1.00 0.00 H new