USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 302 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 12 SER OG : rot -130:sc= 0.174 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -22:sc= 1.13 USER MOD Single : A 19 MET CE :methyl -171:sc= -6.35! (180deg=-6.84!) USER MOD Single : A 20 ASN : amide:sc= -0.799 X(o=-0.8,f=-0.5) USER MOD Single : A 22 ASN : amide:sc= -0.0537 K(o=-0.054,f=-6.2!) USER MOD Single : A 31 ASN : amide:sc= -1.8 K(o=-1.8,f=-0.56) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -54:sc= 0.0521 USER MOD Single : A 40 HIS : no HD1:sc= -1.15 K(o=-1.1,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.401 -9.350 6.955 1.00 0.00 N ATOM 109 CA GLU A 7 5.274 -8.403 8.051 1.00 0.00 C ATOM 110 C GLU A 7 5.915 -7.075 7.683 1.00 0.00 C ATOM 111 O GLU A 7 5.378 -6.013 7.989 1.00 0.00 O ATOM 112 CB GLU A 7 5.905 -8.971 9.327 1.00 0.00 C ATOM 113 CG GLU A 7 4.887 -9.506 10.322 1.00 0.00 C ATOM 114 CD GLU A 7 5.258 -9.197 11.759 1.00 0.00 C ATOM 115 OE1 GLU A 7 5.125 -8.025 12.167 1.00 0.00 O ATOM 116 OE2 GLU A 7 5.685 -10.127 12.475 1.00 0.00 O ATOM 0 HA GLU A 7 4.214 -8.232 8.239 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.593 -9.772 9.057 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.496 -8.192 9.808 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.910 -9.076 10.103 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.796 -10.585 10.198 1.00 0.00 H new ATOM 123 N LEU A 8 7.059 -7.145 7.012 1.00 0.00 N ATOM 124 CA LEU A 8 7.764 -5.943 6.586 1.00 0.00 C ATOM 125 C LEU A 8 7.151 -5.389 5.309 1.00 0.00 C ATOM 126 O LEU A 8 6.995 -4.178 5.159 1.00 0.00 O ATOM 127 CB LEU A 8 9.249 -6.225 6.384 1.00 0.00 C ATOM 128 CG LEU A 8 10.091 -6.099 7.651 1.00 0.00 C ATOM 129 CD1 LEU A 8 10.064 -7.395 8.442 1.00 0.00 C ATOM 130 CD2 LEU A 8 11.516 -5.706 7.302 1.00 0.00 C ATOM 0 H LEU A 8 7.517 -8.019 6.752 1.00 0.00 H new ATOM 0 HA LEU A 8 7.663 -5.196 7.373 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.364 -7.232 5.984 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.638 -5.537 5.633 1.00 0.00 H new ATOM 0 HG LEU A 8 9.664 -5.314 8.275 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.670 -7.285 9.341 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.037 -7.629 8.723 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.466 -8.203 7.830 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.104 -5.620 8.216 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.956 -6.467 6.658 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.512 -4.748 6.782 1.00 0.00 H new ATOM 142 N LEU A 9 6.788 -6.285 4.397 1.00 0.00 N ATOM 143 CA LEU A 9 6.170 -5.882 3.142 1.00 0.00 C ATOM 144 C LEU A 9 4.843 -5.196 3.422 1.00 0.00 C ATOM 145 O LEU A 9 4.522 -4.160 2.834 1.00 0.00 O ATOM 146 CB LEU A 9 5.960 -7.097 2.236 1.00 0.00 C ATOM 147 CG LEU A 9 5.216 -6.816 0.928 1.00 0.00 C ATOM 148 CD1 LEU A 9 6.124 -6.095 -0.057 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.692 -8.111 0.325 1.00 0.00 C ATOM 0 H LEU A 9 6.911 -7.292 4.504 1.00 0.00 H new ATOM 0 HA LEU A 9 6.831 -5.183 2.630 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.934 -7.524 1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.408 -7.854 2.793 1.00 0.00 H new ATOM 0 HG LEU A 9 4.365 -6.170 1.146 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.579 -5.903 -0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.451 -5.149 0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.994 -6.716 -0.271 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.166 -7.893 -0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.527 -8.781 0.120 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.007 -8.588 1.026 1.00 0.00 H new ATOM 161 N ILE A 10 4.085 -5.770 4.346 1.00 0.00 N ATOM 162 CA ILE A 10 2.806 -5.207 4.725 1.00 0.00 C ATOM 163 C ILE A 10 3.022 -3.969 5.586 1.00 0.00 C ATOM 164 O ILE A 10 2.268 -3.000 5.501 1.00 0.00 O ATOM 165 CB ILE A 10 1.937 -6.242 5.461 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.676 -7.424 4.535 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.621 -5.631 5.923 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.401 -8.709 5.267 1.00 0.00 C ATOM 0 H ILE A 10 4.337 -6.624 4.844 1.00 0.00 H new ATOM 0 HA ILE A 10 2.273 -4.919 3.819 1.00 0.00 H new ATOM 0 HB ILE A 10 2.471 -6.580 6.349 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.827 -7.192 3.893 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.539 -7.563 3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.030 -6.388 6.439 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.823 -4.803 6.602 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.067 -5.265 5.059 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.224 -9.508 4.546 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.259 -8.965 5.889 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.520 -8.587 5.897 1.00 0.00 H new ATOM 180 N GLU A 11 4.077 -4.000 6.390 1.00 0.00 N ATOM 181 CA GLU A 11 4.417 -2.868 7.238 1.00 0.00 C ATOM 182 C GLU A 11 4.738 -1.655 6.376 1.00 0.00 C ATOM 183 O GLU A 11 4.524 -0.520 6.788 1.00 0.00 O ATOM 184 CB GLU A 11 5.608 -3.210 8.136 1.00 0.00 C ATOM 185 CG GLU A 11 5.209 -3.692 9.522 1.00 0.00 C ATOM 186 CD GLU A 11 4.784 -2.557 10.433 1.00 0.00 C ATOM 187 OE1 GLU A 11 5.295 -1.431 10.258 1.00 0.00 O ATOM 188 OE2 GLU A 11 3.939 -2.794 11.322 1.00 0.00 O ATOM 0 H GLU A 11 4.710 -4.796 6.472 1.00 0.00 H new ATOM 0 HA GLU A 11 3.563 -2.636 7.874 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.208 -3.981 7.652 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.242 -2.329 8.236 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.391 -4.407 9.433 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.048 -4.222 9.974 1.00 0.00 H new ATOM 195 N SER A 12 5.236 -1.903 5.165 1.00 0.00 N ATOM 196 CA SER A 12 5.560 -0.823 4.246 1.00 0.00 C ATOM 197 C SER A 12 4.276 -0.224 3.697 1.00 0.00 C ATOM 198 O SER A 12 4.104 0.995 3.674 1.00 0.00 O ATOM 199 CB SER A 12 6.439 -1.334 3.102 1.00 0.00 C ATOM 200 OG SER A 12 7.280 -0.307 2.607 1.00 0.00 O ATOM 0 H SER A 12 5.422 -2.838 4.803 1.00 0.00 H new ATOM 0 HA SER A 12 6.116 -0.055 4.783 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.046 -2.169 3.451 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.809 -1.713 2.297 1.00 0.00 H new ATOM 0 HG SER A 12 7.199 -0.260 1.632 1.00 0.00 H new ATOM 206 N TYR A 13 3.365 -1.096 3.276 1.00 0.00 N ATOM 207 CA TYR A 13 2.081 -0.658 2.752 1.00 0.00 C ATOM 208 C TYR A 13 1.292 0.054 3.841 1.00 0.00 C ATOM 209 O TYR A 13 0.639 1.067 3.595 1.00 0.00 O ATOM 210 CB TYR A 13 1.282 -1.854 2.232 1.00 0.00 C ATOM 211 CG TYR A 13 -0.026 -1.471 1.578 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.049 -0.834 0.344 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.239 -1.747 2.197 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.243 -0.482 -0.255 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.438 -1.399 1.604 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.435 -0.767 0.378 1.00 0.00 C ATOM 217 OH TYR A 13 -3.626 -0.419 -0.216 1.00 0.00 O ATOM 0 H TYR A 13 3.494 -2.108 3.288 1.00 0.00 H new ATOM 0 HA TYR A 13 2.258 0.032 1.927 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.891 -2.402 1.513 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.079 -2.532 3.061 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.882 -0.610 -0.156 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.245 -2.241 3.157 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.243 0.014 -1.214 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.372 -1.621 2.098 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.371 -0.691 0.360 1.00 0.00 H new ATOM 227 N PHE A 14 1.368 -0.489 5.052 1.00 0.00 N ATOM 228 CA PHE A 14 0.670 0.084 6.196 1.00 0.00 C ATOM 229 C PHE A 14 1.319 1.402 6.611 1.00 0.00 C ATOM 230 O PHE A 14 0.637 2.408 6.814 1.00 0.00 O ATOM 231 CB PHE A 14 0.681 -0.906 7.366 1.00 0.00 C ATOM 232 CG PHE A 14 -0.227 -2.109 7.199 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.740 -2.470 5.956 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.557 -2.887 8.298 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.558 -3.575 5.820 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.375 -3.995 8.166 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.876 -4.339 6.926 1.00 0.00 C ATOM 0 H PHE A 14 1.908 -1.328 5.266 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.363 0.283 5.912 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.702 -1.258 7.514 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.392 -0.375 8.273 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.495 -1.878 5.086 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.170 -2.624 9.271 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.949 -3.841 4.849 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.622 -4.591 9.032 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.515 -5.203 6.821 1.00 0.00 H new ATOM 247 N LYS A 15 2.643 1.390 6.723 1.00 0.00 N ATOM 248 CA LYS A 15 3.390 2.582 7.101 1.00 0.00 C ATOM 249 C LYS A 15 3.186 3.689 6.076 1.00 0.00 C ATOM 250 O LYS A 15 2.973 4.848 6.430 1.00 0.00 O ATOM 251 CB LYS A 15 4.882 2.264 7.223 1.00 0.00 C ATOM 252 CG LYS A 15 5.269 1.654 8.563 1.00 0.00 C ATOM 253 CD LYS A 15 6.779 1.556 8.714 1.00 0.00 C ATOM 254 CE LYS A 15 7.336 0.349 7.976 1.00 0.00 C ATOM 255 NZ LYS A 15 8.809 0.446 7.788 1.00 0.00 N ATOM 0 H LYS A 15 3.221 0.566 6.557 1.00 0.00 H new ATOM 0 HA LYS A 15 3.018 2.921 8.068 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.165 1.577 6.426 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.453 3.180 7.072 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.860 2.260 9.372 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.828 0.661 8.653 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.244 2.464 8.331 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.036 1.488 9.771 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.100 -0.558 8.533 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.851 0.262 7.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.150 -0.395 7.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.033 1.298 7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.274 0.504 8.716 1.00 0.00 H new ATOM 269 N ALA A 16 3.262 3.320 4.802 1.00 0.00 N ATOM 270 CA ALA A 16 3.098 4.277 3.717 1.00 0.00 C ATOM 271 C ALA A 16 1.730 4.945 3.755 1.00 0.00 C ATOM 272 O ALA A 16 1.606 6.131 3.459 1.00 0.00 O ATOM 273 CB ALA A 16 3.322 3.599 2.374 1.00 0.00 C ATOM 0 H ALA A 16 3.437 2.363 4.496 1.00 0.00 H new ATOM 0 HA ALA A 16 3.848 5.057 3.849 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.196 4.328 1.573 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.332 3.190 2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.599 2.793 2.248 1.00 0.00 H new ATOM 279 N THR A 17 0.705 4.185 4.118 1.00 0.00 N ATOM 280 CA THR A 17 -0.644 4.729 4.189 1.00 0.00 C ATOM 281 C THR A 17 -0.756 5.736 5.330 1.00 0.00 C ATOM 282 O THR A 17 -1.510 6.704 5.246 1.00 0.00 O ATOM 283 CB THR A 17 -1.669 3.610 4.371 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.466 2.935 5.599 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.627 2.577 3.266 1.00 0.00 C ATOM 0 H THR A 17 0.781 3.198 4.366 1.00 0.00 H new ATOM 0 HA THR A 17 -0.853 5.241 3.250 1.00 0.00 H new ATOM 0 HB THR A 17 -2.641 4.103 4.350 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.543 3.072 5.899 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.379 1.811 3.455 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.832 3.058 2.310 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.640 2.116 3.236 1.00 0.00 H new ATOM 293 N GLU A 18 0.001 5.497 6.397 1.00 0.00 N ATOM 294 CA GLU A 18 -0.013 6.381 7.558 1.00 0.00 C ATOM 295 C GLU A 18 0.758 7.671 7.287 1.00 0.00 C ATOM 296 O GLU A 18 0.304 8.761 7.635 1.00 0.00 O ATOM 297 CB GLU A 18 0.573 5.658 8.777 1.00 0.00 C ATOM 298 CG GLU A 18 -0.472 5.276 9.814 1.00 0.00 C ATOM 299 CD GLU A 18 0.040 5.414 11.235 1.00 0.00 C ATOM 300 OE1 GLU A 18 0.398 6.543 11.630 1.00 0.00 O ATOM 301 OE2 GLU A 18 0.082 4.392 11.952 1.00 0.00 O ATOM 0 H GLU A 18 0.631 4.699 6.482 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.049 6.650 7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.088 4.758 8.443 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.321 6.298 9.245 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.353 5.905 9.686 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.788 4.247 9.644 1.00 0.00 H new ATOM 308 N MET A 19 1.926 7.538 6.676 1.00 0.00 N ATOM 309 CA MET A 19 2.767 8.687 6.368 1.00 0.00 C ATOM 310 C MET A 19 2.367 9.360 5.051 1.00 0.00 C ATOM 311 O MET A 19 2.797 10.477 4.765 1.00 0.00 O ATOM 312 CB MET A 19 4.228 8.250 6.302 1.00 0.00 C ATOM 313 CG MET A 19 4.553 7.347 5.123 1.00 0.00 C ATOM 314 SD MET A 19 6.315 7.004 4.975 1.00 0.00 S ATOM 315 CE MET A 19 6.313 5.214 5.019 1.00 0.00 C ATOM 0 H MET A 19 2.315 6.642 6.382 1.00 0.00 H new ATOM 0 HA MET A 19 2.630 9.419 7.164 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.859 9.137 6.251 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.483 7.730 7.225 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.012 6.407 5.231 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.200 7.815 4.204 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.338 4.851 5.098 1.00 0.00 H new ATOM 0 HE2 MET A 19 5.739 4.872 5.880 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.861 4.828 4.105 1.00 0.00 H new ATOM 325 N ASN A 20 1.561 8.670 4.245 1.00 0.00 N ATOM 326 CA ASN A 20 1.121 9.190 2.948 1.00 0.00 C ATOM 327 C ASN A 20 2.251 9.086 1.930 1.00 0.00 C ATOM 328 O ASN A 20 2.438 9.971 1.095 1.00 0.00 O ATOM 329 CB ASN A 20 0.641 10.642 3.058 1.00 0.00 C ATOM 330 CG ASN A 20 -0.228 10.877 4.278 1.00 0.00 C ATOM 331 OD1 ASN A 20 -1.379 10.444 4.328 1.00 0.00 O ATOM 332 ND2 ASN A 20 0.320 11.570 5.270 1.00 0.00 N ATOM 0 H ASN A 20 1.197 7.744 4.468 1.00 0.00 H new ATOM 0 HA ASN A 20 0.279 8.584 2.614 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.505 11.305 3.099 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.080 10.905 2.161 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.217 11.762 6.116 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.278 11.910 5.186 1.00 0.00 H new ATOM 339 N LEU A 21 3.001 7.990 2.013 1.00 0.00 N ATOM 340 CA LEU A 21 4.122 7.742 1.112 1.00 0.00 C ATOM 341 C LEU A 21 3.652 7.750 -0.343 1.00 0.00 C ATOM 342 O LEU A 21 2.475 7.518 -0.621 1.00 0.00 O ATOM 343 CB LEU A 21 4.766 6.395 1.455 1.00 0.00 C ATOM 344 CG LEU A 21 6.247 6.251 1.092 1.00 0.00 C ATOM 345 CD1 LEU A 21 6.883 5.135 1.909 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.420 5.991 -0.402 1.00 0.00 C ATOM 0 H LEU A 21 2.850 7.253 2.702 1.00 0.00 H new ATOM 0 HA LEU A 21 4.860 8.535 1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.656 6.223 2.526 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.209 5.608 0.947 1.00 0.00 H new ATOM 0 HG LEU A 21 6.751 7.188 1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.936 5.043 1.642 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.797 5.367 2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.372 4.195 1.701 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.481 5.893 -0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.902 5.071 -0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.001 6.823 -0.967 1.00 0.00 H new ATOM 358 N ASN A 22 4.575 8.028 -1.268 1.00 0.00 N ATOM 359 CA ASN A 22 4.262 8.078 -2.703 1.00 0.00 C ATOM 360 C ASN A 22 3.351 6.925 -3.138 1.00 0.00 C ATOM 361 O ASN A 22 3.520 5.786 -2.703 1.00 0.00 O ATOM 362 CB ASN A 22 5.552 8.053 -3.523 1.00 0.00 C ATOM 363 CG ASN A 22 5.371 8.652 -4.904 1.00 0.00 C ATOM 364 OD1 ASN A 22 4.408 8.343 -5.605 1.00 0.00 O ATOM 365 ND2 ASN A 22 6.298 9.515 -5.302 1.00 0.00 N ATOM 0 H ASN A 22 5.552 8.223 -1.049 1.00 0.00 H new ATOM 0 HA ASN A 22 3.726 9.009 -2.884 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.328 8.602 -2.991 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.898 7.024 -3.619 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.228 9.951 -6.222 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.080 9.743 -4.688 1.00 0.00 H new ATOM 372 N ARG A 23 2.383 7.241 -3.992 1.00 0.00 N ATOM 373 CA ARG A 23 1.434 6.248 -4.484 1.00 0.00 C ATOM 374 C ARG A 23 2.141 5.096 -5.186 1.00 0.00 C ATOM 375 O ARG A 23 1.643 3.971 -5.202 1.00 0.00 O ATOM 376 CB ARG A 23 0.433 6.902 -5.439 1.00 0.00 C ATOM 377 CG ARG A 23 -0.895 6.168 -5.527 1.00 0.00 C ATOM 378 CD ARG A 23 -2.059 7.136 -5.677 1.00 0.00 C ATOM 379 NE ARG A 23 -2.353 7.834 -4.427 1.00 0.00 N ATOM 380 CZ ARG A 23 -3.393 8.653 -4.254 1.00 0.00 C ATOM 381 NH1 ARG A 23 -4.245 8.884 -5.247 1.00 0.00 N ATOM 382 NH2 ARG A 23 -3.579 9.244 -3.082 1.00 0.00 N ATOM 0 H ARG A 23 2.235 8.181 -4.359 1.00 0.00 H new ATOM 0 HA ARG A 23 0.903 5.843 -3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.251 7.927 -5.115 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.875 6.956 -6.434 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.878 5.484 -6.375 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.037 5.563 -4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.827 7.865 -6.454 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.944 6.591 -6.005 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.724 7.686 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.108 8.434 -6.152 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.036 9.511 -5.104 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.928 9.072 -2.315 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.373 9.870 -2.947 1.00 0.00 H new ATOM 396 N ASP A 24 3.298 5.378 -5.771 1.00 0.00 N ATOM 397 CA ASP A 24 4.053 4.352 -6.475 1.00 0.00 C ATOM 398 C ASP A 24 4.525 3.264 -5.516 1.00 0.00 C ATOM 399 O ASP A 24 4.504 2.080 -5.850 1.00 0.00 O ATOM 400 CB ASP A 24 5.247 4.969 -7.205 1.00 0.00 C ATOM 401 CG ASP A 24 4.866 5.543 -8.555 1.00 0.00 C ATOM 402 OD1 ASP A 24 4.174 6.583 -8.584 1.00 0.00 O ATOM 403 OD2 ASP A 24 5.258 4.953 -9.583 1.00 0.00 O ATOM 0 H ASP A 24 3.731 6.302 -5.772 1.00 0.00 H new ATOM 0 HA ASP A 24 3.391 3.895 -7.211 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.679 5.756 -6.588 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.018 4.210 -7.340 1.00 0.00 H new ATOM 408 N PHE A 25 4.933 3.669 -4.320 1.00 0.00 N ATOM 409 CA PHE A 25 5.387 2.722 -3.314 1.00 0.00 C ATOM 410 C PHE A 25 4.191 1.982 -2.742 1.00 0.00 C ATOM 411 O PHE A 25 4.220 0.767 -2.557 1.00 0.00 O ATOM 412 CB PHE A 25 6.146 3.442 -2.199 1.00 0.00 C ATOM 413 CG PHE A 25 7.125 2.563 -1.475 1.00 0.00 C ATOM 414 CD1 PHE A 25 8.053 1.812 -2.177 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.115 2.486 -0.091 1.00 0.00 C ATOM 416 CE1 PHE A 25 8.955 1.002 -1.514 1.00 0.00 C ATOM 417 CE2 PHE A 25 8.014 1.677 0.578 1.00 0.00 C ATOM 418 CZ PHE A 25 8.935 0.934 -0.134 1.00 0.00 C ATOM 0 H PHE A 25 4.958 4.645 -4.025 1.00 0.00 H new ATOM 0 HA PHE A 25 6.066 2.008 -3.780 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.679 4.293 -2.624 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.429 3.841 -1.482 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.072 1.860 -3.256 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.397 3.065 0.471 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.675 0.423 -2.074 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.996 1.626 1.657 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.638 0.301 0.387 1.00 0.00 H new ATOM 428 N ILE A 26 3.125 2.732 -2.487 1.00 0.00 N ATOM 429 CA ILE A 26 1.894 2.166 -1.961 1.00 0.00 C ATOM 430 C ILE A 26 1.337 1.131 -2.935 1.00 0.00 C ATOM 431 O ILE A 26 0.903 0.052 -2.532 1.00 0.00 O ATOM 432 CB ILE A 26 0.848 3.278 -1.707 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.357 4.242 -0.633 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.502 2.693 -1.297 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.403 5.379 -0.335 1.00 0.00 C ATOM 0 H ILE A 26 3.092 3.740 -2.638 1.00 0.00 H new ATOM 0 HA ILE A 26 2.114 1.678 -1.012 1.00 0.00 H new ATOM 0 HB ILE A 26 0.704 3.824 -2.640 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.542 3.684 0.285 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.313 4.656 -0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.212 3.502 -1.127 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.874 2.045 -2.090 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.385 2.114 -0.381 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.831 6.021 0.435 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.237 5.961 -1.241 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.547 4.975 0.016 1.00 0.00 H new ATOM 447 N GLU A 27 1.360 1.469 -4.219 1.00 0.00 N ATOM 448 CA GLU A 27 0.868 0.568 -5.250 1.00 0.00 C ATOM 449 C GLU A 27 1.866 -0.557 -5.487 1.00 0.00 C ATOM 450 O GLU A 27 1.486 -1.693 -5.760 1.00 0.00 O ATOM 451 CB GLU A 27 0.613 1.335 -6.549 1.00 0.00 C ATOM 452 CG GLU A 27 -0.648 0.896 -7.275 1.00 0.00 C ATOM 453 CD GLU A 27 -1.291 2.024 -8.059 1.00 0.00 C ATOM 454 OE1 GLU A 27 -0.877 2.257 -9.213 1.00 0.00 O ATOM 455 OE2 GLU A 27 -2.210 2.675 -7.516 1.00 0.00 O ATOM 0 H GLU A 27 1.714 2.359 -4.569 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.073 0.134 -4.913 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.542 2.399 -6.325 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.468 1.205 -7.212 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.406 0.078 -7.954 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.364 0.508 -6.550 1.00 0.00 H new ATOM 462 N LEU A 28 3.146 -0.229 -5.367 1.00 0.00 N ATOM 463 CA LEU A 28 4.208 -1.206 -5.555 1.00 0.00 C ATOM 464 C LEU A 28 4.136 -2.272 -4.464 1.00 0.00 C ATOM 465 O LEU A 28 4.184 -3.471 -4.746 1.00 0.00 O ATOM 466 CB LEU A 28 5.571 -0.491 -5.551 1.00 0.00 C ATOM 467 CG LEU A 28 6.800 -1.363 -5.265 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.036 -0.770 -5.921 1.00 0.00 C ATOM 469 CD2 LEU A 28 7.010 -1.503 -3.766 1.00 0.00 C ATOM 0 H LEU A 28 3.474 0.710 -5.139 1.00 0.00 H new ATOM 0 HA LEU A 28 4.085 -1.704 -6.517 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.709 -0.014 -6.521 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.537 0.305 -4.807 1.00 0.00 H new ATOM 0 HG LEU A 28 6.628 -2.354 -5.686 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.899 -1.401 -5.708 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.884 -0.714 -6.999 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.212 0.231 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.886 -2.124 -3.578 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.163 -0.517 -3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.132 -1.968 -3.317 1.00 0.00 H new ATOM 481 N ILE A 29 4.004 -1.828 -3.220 1.00 0.00 N ATOM 482 CA ILE A 29 3.911 -2.746 -2.098 1.00 0.00 C ATOM 483 C ILE A 29 2.600 -3.521 -2.163 1.00 0.00 C ATOM 484 O ILE A 29 2.531 -4.679 -1.758 1.00 0.00 O ATOM 485 CB ILE A 29 4.011 -2.005 -0.749 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.265 -1.131 -0.713 1.00 0.00 C ATOM 487 CG2 ILE A 29 4.026 -2.997 0.402 1.00 0.00 C ATOM 488 CD1 ILE A 29 5.104 0.126 0.116 1.00 0.00 C ATOM 0 H ILE A 29 3.959 -0.841 -2.966 1.00 0.00 H new ATOM 0 HA ILE A 29 4.750 -3.439 -2.166 1.00 0.00 H new ATOM 0 HB ILE A 29 3.137 -1.363 -0.642 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.094 -1.716 -0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.533 -0.852 -1.732 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.097 -2.457 1.346 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.108 -3.585 0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.884 -3.661 0.298 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.033 0.696 0.096 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.297 0.732 -0.295 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.867 -0.145 1.145 1.00 0.00 H new ATOM 500 N GLU A 30 1.565 -2.875 -2.693 1.00 0.00 N ATOM 501 CA GLU A 30 0.260 -3.507 -2.830 1.00 0.00 C ATOM 502 C GLU A 30 0.262 -4.475 -4.007 1.00 0.00 C ATOM 503 O GLU A 30 -0.411 -5.504 -3.978 1.00 0.00 O ATOM 504 CB GLU A 30 -0.828 -2.449 -3.024 1.00 0.00 C ATOM 505 CG GLU A 30 -2.224 -2.944 -2.682 1.00 0.00 C ATOM 506 CD GLU A 30 -3.068 -3.213 -3.913 1.00 0.00 C ATOM 507 OE1 GLU A 30 -2.487 -3.367 -5.009 1.00 0.00 O ATOM 508 OE2 GLU A 30 -4.309 -3.270 -3.782 1.00 0.00 O ATOM 0 H GLU A 30 1.607 -1.915 -3.034 1.00 0.00 H new ATOM 0 HA GLU A 30 0.049 -4.063 -1.917 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.596 -1.583 -2.404 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.815 -2.112 -4.060 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.147 -3.858 -2.093 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.725 -2.204 -2.058 1.00 0.00 H new ATOM 515 N ASN A 31 1.026 -4.134 -5.040 1.00 0.00 N ATOM 516 CA ASN A 31 1.126 -4.969 -6.232 1.00 0.00 C ATOM 517 C ASN A 31 1.833 -6.284 -5.922 1.00 0.00 C ATOM 518 O ASN A 31 1.551 -7.310 -6.539 1.00 0.00 O ATOM 519 CB ASN A 31 1.866 -4.221 -7.345 1.00 0.00 C ATOM 520 CG ASN A 31 0.945 -3.356 -8.191 1.00 0.00 C ATOM 521 OD1 ASN A 31 1.127 -3.248 -9.405 1.00 0.00 O ATOM 522 ND2 ASN A 31 -0.047 -2.734 -7.562 1.00 0.00 N ATOM 0 H ASN A 31 1.586 -3.283 -5.075 1.00 0.00 H new ATOM 0 HA ASN A 31 0.115 -5.197 -6.570 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.640 -3.594 -6.902 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.370 -4.943 -7.988 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.691 -2.142 -8.086 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.164 -2.849 -6.555 1.00 0.00 H new ATOM 529 N GLU A 32 2.739 -6.251 -4.951 1.00 0.00 N ATOM 530 CA GLU A 32 3.466 -7.450 -4.554 1.00 0.00 C ATOM 531 C GLU A 32 2.594 -8.290 -3.636 1.00 0.00 C ATOM 532 O GLU A 32 2.474 -9.503 -3.803 1.00 0.00 O ATOM 533 CB GLU A 32 4.775 -7.082 -3.853 1.00 0.00 C ATOM 534 CG GLU A 32 5.676 -8.276 -3.583 1.00 0.00 C ATOM 535 CD GLU A 32 6.838 -8.361 -4.553 1.00 0.00 C ATOM 536 OE1 GLU A 32 7.387 -7.300 -4.917 1.00 0.00 O ATOM 537 OE2 GLU A 32 7.199 -9.489 -4.948 1.00 0.00 O ATOM 0 H GLU A 32 2.986 -5.412 -4.427 1.00 0.00 H new ATOM 0 HA GLU A 32 3.711 -8.026 -5.446 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.315 -6.361 -4.466 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.546 -6.589 -2.908 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.061 -8.213 -2.565 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.088 -9.192 -3.645 1.00 0.00 H new ATOM 544 N ILE A 33 1.965 -7.619 -2.681 1.00 0.00 N ATOM 545 CA ILE A 33 1.071 -8.274 -1.743 1.00 0.00 C ATOM 546 C ILE A 33 -0.135 -8.838 -2.490 1.00 0.00 C ATOM 547 O ILE A 33 -0.688 -9.870 -2.109 1.00 0.00 O ATOM 548 CB ILE A 33 0.609 -7.280 -0.650 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.821 -6.742 0.113 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.375 -7.923 0.322 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.548 -5.444 0.840 1.00 0.00 C ATOM 0 H ILE A 33 2.060 -6.614 -2.537 1.00 0.00 H new ATOM 0 HA ILE A 33 1.605 -9.091 -1.258 1.00 0.00 H new ATOM 0 HB ILE A 33 0.094 -6.457 -1.147 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.149 -7.491 0.834 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.643 -6.592 -0.586 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.675 -7.192 1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.255 -8.264 -0.223 1.00 0.00 H new ATOM 0 HG23 ILE A 33 0.100 -8.773 0.812 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.450 -5.121 1.359 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.249 -4.680 0.122 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.747 -5.594 1.564 1.00 0.00 H new ATOM 563 N LYS A 34 -0.531 -8.159 -3.564 1.00 0.00 N ATOM 564 CA LYS A 34 -1.661 -8.598 -4.370 1.00 0.00 C ATOM 565 C LYS A 34 -1.301 -9.864 -5.138 1.00 0.00 C ATOM 566 O LYS A 34 -2.049 -10.842 -5.128 1.00 0.00 O ATOM 567 CB LYS A 34 -2.084 -7.492 -5.338 1.00 0.00 C ATOM 568 CG LYS A 34 -3.192 -6.603 -4.790 1.00 0.00 C ATOM 569 CD LYS A 34 -4.495 -6.786 -5.553 1.00 0.00 C ATOM 570 CE LYS A 34 -5.659 -6.128 -4.829 1.00 0.00 C ATOM 571 NZ LYS A 34 -6.956 -6.388 -5.511 1.00 0.00 N ATOM 0 H LYS A 34 -0.085 -7.303 -3.894 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.498 -8.818 -3.707 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.217 -6.875 -5.575 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.419 -7.944 -6.272 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.353 -6.831 -3.736 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.882 -5.560 -4.846 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.397 -6.359 -6.551 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.698 -7.849 -5.680 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.706 -6.500 -3.805 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.489 -5.053 -4.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.724 -5.922 -4.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.921 -6.011 -6.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.131 -7.413 -5.545 1.00 0.00 H new ATOM 585 N ARG A 35 -0.141 -9.847 -5.787 1.00 0.00 N ATOM 586 CA ARG A 35 0.325 -11.004 -6.539 1.00 0.00 C ATOM 587 C ARG A 35 0.703 -12.144 -5.593 1.00 0.00 C ATOM 588 O ARG A 35 0.712 -13.312 -5.984 1.00 0.00 O ATOM 589 CB ARG A 35 1.526 -10.626 -7.408 1.00 0.00 C ATOM 590 CG ARG A 35 1.596 -11.400 -8.715 1.00 0.00 C ATOM 591 CD ARG A 35 3.034 -11.662 -9.131 1.00 0.00 C ATOM 592 NE ARG A 35 3.598 -10.545 -9.887 1.00 0.00 N ATOM 593 CZ ARG A 35 3.224 -10.214 -11.124 1.00 0.00 C ATOM 594 NH1 ARG A 35 2.284 -10.908 -11.755 1.00 0.00 N ATOM 595 NH2 ARG A 35 3.793 -9.182 -11.731 1.00 0.00 N ATOM 0 H ARG A 35 0.491 -9.047 -5.807 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.486 -11.341 -7.185 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.484 -9.559 -7.628 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.442 -10.799 -6.843 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.069 -12.348 -8.606 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.086 -10.840 -9.499 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.641 -11.842 -8.244 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.077 -12.568 -9.736 1.00 0.00 H new ATOM 0 HE ARG A 35 4.323 -9.983 -9.441 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.841 -11.703 -11.294 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.005 -10.647 -12.701 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.515 -8.643 -11.252 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.509 -8.927 -12.677 1.00 0.00 H new ATOM 609 N ARG A 36 1.015 -11.797 -4.342 1.00 0.00 N ATOM 610 CA ARG A 36 1.392 -12.784 -3.338 1.00 0.00 C ATOM 611 C ARG A 36 0.166 -13.427 -2.676 1.00 0.00 C ATOM 612 O ARG A 36 0.310 -14.192 -1.722 1.00 0.00 O ATOM 613 CB ARG A 36 2.266 -12.122 -2.271 1.00 0.00 C ATOM 614 CG ARG A 36 3.740 -12.071 -2.636 1.00 0.00 C ATOM 615 CD ARG A 36 4.624 -12.226 -1.409 1.00 0.00 C ATOM 616 NE ARG A 36 4.714 -13.619 -0.972 1.00 0.00 N ATOM 617 CZ ARG A 36 5.172 -13.998 0.221 1.00 0.00 C ATOM 618 NH1 ARG A 36 5.585 -13.098 1.107 1.00 0.00 N ATOM 619 NH2 ARG A 36 5.216 -15.287 0.531 1.00 0.00 N ATOM 0 H ARG A 36 1.013 -10.835 -4.003 1.00 0.00 H new ATOM 0 HA ARG A 36 1.948 -13.575 -3.841 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.908 -11.107 -2.099 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.152 -12.664 -1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.966 -12.862 -3.351 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.961 -11.124 -3.128 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.623 -11.851 -1.632 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.228 -11.616 -0.597 1.00 0.00 H new ATOM 0 HE ARG A 36 4.408 -14.345 -1.620 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.554 -12.105 0.877 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.933 -13.400 2.017 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.900 -15.985 -0.143 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.566 -15.581 1.443 1.00 0.00 H new ATOM 633 N SER A 37 -1.036 -13.119 -3.171 1.00 0.00 N ATOM 634 CA SER A 37 -2.256 -13.679 -2.600 1.00 0.00 C ATOM 635 C SER A 37 -2.401 -13.264 -1.140 1.00 0.00 C ATOM 636 O SER A 37 -2.904 -14.021 -0.312 1.00 0.00 O ATOM 637 CB SER A 37 -2.246 -15.205 -2.711 1.00 0.00 C ATOM 638 OG SER A 37 -3.556 -15.733 -2.594 1.00 0.00 O ATOM 0 H SER A 37 -1.186 -12.490 -3.960 1.00 0.00 H new ATOM 0 HA SER A 37 -3.106 -13.291 -3.161 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.815 -15.500 -3.668 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.610 -15.625 -1.932 1.00 0.00 H new ATOM 0 HG SER A 37 -3.966 -15.409 -1.765 1.00 0.00 H new ATOM 644 N LEU A 38 -1.945 -12.054 -0.838 1.00 0.00 N ATOM 645 CA LEU A 38 -2.006 -11.522 0.517 1.00 0.00 C ATOM 646 C LEU A 38 -2.774 -10.199 0.546 1.00 0.00 C ATOM 647 O LEU A 38 -2.560 -9.367 1.428 1.00 0.00 O ATOM 648 CB LEU A 38 -0.588 -11.330 1.050 1.00 0.00 C ATOM 649 CG LEU A 38 -0.450 -11.401 2.568 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.583 -12.839 3.045 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.883 -10.816 3.000 1.00 0.00 C ATOM 0 H LEU A 38 -1.527 -11.420 -1.518 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.537 -12.230 1.153 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.056 -12.090 0.607 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.218 -10.362 0.712 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.249 -10.814 3.021 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.482 -12.873 4.130 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.560 -13.228 2.759 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.198 -13.447 2.589 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.970 -10.872 4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.694 -11.381 2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.943 -9.774 2.684 1.00 0.00 H new ATOM 663 N GLY A 39 -3.676 -10.016 -0.422 1.00 0.00 N ATOM 664 CA GLY A 39 -4.467 -8.798 -0.486 1.00 0.00 C ATOM 665 C GLY A 39 -5.506 -8.711 0.619 1.00 0.00 C ATOM 666 O GLY A 39 -6.144 -7.676 0.790 1.00 0.00 O ATOM 0 H GLY A 39 -3.871 -10.691 -1.161 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.803 -7.936 -0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.967 -8.745 -1.453 1.00 0.00 H new ATOM 670 N HIS A 40 -5.673 -9.786 1.384 1.00 0.00 N ATOM 671 CA HIS A 40 -6.627 -9.781 2.481 1.00 0.00 C ATOM 672 C HIS A 40 -5.990 -9.138 3.713 1.00 0.00 C ATOM 673 O HIS A 40 -6.667 -8.496 4.515 1.00 0.00 O ATOM 674 CB HIS A 40 -7.109 -11.208 2.790 1.00 0.00 C ATOM 675 CG HIS A 40 -6.092 -12.078 3.475 1.00 0.00 C ATOM 676 ND1 HIS A 40 -6.404 -12.908 4.531 1.00 0.00 N ATOM 677 CD2 HIS A 40 -4.765 -12.243 3.249 1.00 0.00 C ATOM 678 CE1 HIS A 40 -5.316 -13.544 4.926 1.00 0.00 C ATOM 679 NE2 HIS A 40 -4.309 -13.159 4.165 1.00 0.00 N ATOM 0 H HIS A 40 -5.164 -10.662 1.264 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.499 -9.194 2.191 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.999 -11.149 3.417 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.408 -11.686 1.857 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.177 -11.747 2.491 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.260 -14.258 5.734 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.347 -13.489 4.244 1.00 0.00 H new ATOM 688 N ILE A 41 -4.673 -9.306 3.838 1.00 0.00 N ATOM 689 CA ILE A 41 -3.927 -8.735 4.947 1.00 0.00 C ATOM 690 C ILE A 41 -4.045 -7.208 4.928 1.00 0.00 C ATOM 691 O ILE A 41 -4.079 -6.557 5.972 1.00 0.00 O ATOM 692 CB ILE A 41 -2.434 -9.181 4.890 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.816 -9.159 6.287 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.608 -8.336 3.915 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.509 -10.094 7.251 1.00 0.00 C ATOM 0 H ILE A 41 -4.104 -9.836 3.179 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.350 -9.101 5.882 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.417 -10.203 4.513 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.763 -9.432 6.217 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.857 -8.143 6.681 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.576 -8.687 3.913 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.024 -8.427 2.912 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.635 -7.292 4.226 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.026 -10.035 8.226 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.556 -9.807 7.347 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.446 -11.116 6.876 1.00 0.00 H new