USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 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 79:sc= 1.25 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 31:sc= -0.408 USER MOD Single : A 19 MET CE :methyl -123:sc= -9.76! (180deg=-14.9!) USER MOD Single : A 20 ASN : amide:sc= -0.243 X(o=-0.24,f=-0.25) USER MOD Single : A 22 ASN : amide:sc= -0.29 K(o=-0.29,f=-4.8!) USER MOD Single : A 31 ASN : amide:sc= -0.511 K(o=-0.51,f=-1.5) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -47:sc= 0.324 USER MOD Single : A 40 HIS :FLIP no HD1:sc= -0.64 F(o=-1.5,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.696 -9.318 6.872 1.00 0.00 N ATOM 109 CA GLU A 7 5.731 -8.370 7.974 1.00 0.00 C ATOM 110 C GLU A 7 6.432 -7.089 7.546 1.00 0.00 C ATOM 111 O GLU A 7 6.040 -5.994 7.939 1.00 0.00 O ATOM 112 CB GLU A 7 6.429 -8.987 9.191 1.00 0.00 C ATOM 113 CG GLU A 7 5.486 -9.290 10.343 1.00 0.00 C ATOM 114 CD GLU A 7 6.220 -9.702 11.603 1.00 0.00 C ATOM 115 OE1 GLU A 7 7.337 -10.250 11.487 1.00 0.00 O ATOM 116 OE2 GLU A 7 5.679 -9.478 12.706 1.00 0.00 O ATOM 0 HA GLU A 7 4.707 -8.126 8.255 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.925 -9.908 8.886 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.206 -8.306 9.538 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.879 -8.409 10.552 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.802 -10.086 10.048 1.00 0.00 H new ATOM 123 N LEU A 8 7.464 -7.238 6.725 1.00 0.00 N ATOM 124 CA LEU A 8 8.217 -6.095 6.225 1.00 0.00 C ATOM 125 C LEU A 8 7.502 -5.463 5.039 1.00 0.00 C ATOM 126 O LEU A 8 7.535 -4.247 4.850 1.00 0.00 O ATOM 127 CB LEU A 8 9.626 -6.521 5.827 1.00 0.00 C ATOM 128 CG LEU A 8 10.643 -6.521 6.969 1.00 0.00 C ATOM 129 CD1 LEU A 8 11.003 -5.098 7.363 1.00 0.00 C ATOM 130 CD2 LEU A 8 10.110 -7.291 8.170 1.00 0.00 C ATOM 0 H LEU A 8 7.799 -8.141 6.391 1.00 0.00 H new ATOM 0 HA LEU A 8 8.288 -5.354 7.021 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.580 -7.523 5.400 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.983 -5.855 5.041 1.00 0.00 H new ATOM 0 HG LEU A 8 11.546 -7.021 6.620 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.728 -5.118 8.177 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.434 -4.581 6.506 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.105 -4.573 7.689 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.851 -7.277 8.969 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.189 -6.826 8.521 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.908 -8.322 7.881 1.00 0.00 H new ATOM 142 N LEU A 9 6.852 -6.305 4.243 1.00 0.00 N ATOM 143 CA LEU A 9 6.117 -5.846 3.072 1.00 0.00 C ATOM 144 C LEU A 9 4.804 -5.190 3.477 1.00 0.00 C ATOM 145 O LEU A 9 4.449 -4.120 2.977 1.00 0.00 O ATOM 146 CB LEU A 9 5.853 -7.025 2.127 1.00 0.00 C ATOM 147 CG LEU A 9 4.974 -6.714 0.912 1.00 0.00 C ATOM 148 CD1 LEU A 9 5.718 -5.825 -0.071 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.529 -8.004 0.238 1.00 0.00 C ATOM 0 H LEU A 9 6.820 -7.314 4.389 1.00 0.00 H new ATOM 0 HA LEU A 9 6.722 -5.101 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.811 -7.405 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.384 -7.827 2.697 1.00 0.00 H new ATOM 0 HG LEU A 9 4.088 -6.179 1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.078 -5.615 -0.928 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.989 -4.889 0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.621 -6.333 -0.409 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.905 -7.768 -0.624 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.405 -8.564 -0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.958 -8.606 0.945 1.00 0.00 H new ATOM 161 N ILE A 10 4.084 -5.833 4.384 1.00 0.00 N ATOM 162 CA ILE A 10 2.812 -5.302 4.842 1.00 0.00 C ATOM 163 C ILE A 10 3.018 -4.039 5.667 1.00 0.00 C ATOM 164 O ILE A 10 2.246 -3.086 5.553 1.00 0.00 O ATOM 165 CB ILE A 10 2.016 -6.359 5.633 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.699 -7.532 4.712 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.727 -5.777 6.202 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.226 -8.756 5.445 1.00 0.00 C ATOM 0 H ILE A 10 4.357 -6.717 4.814 1.00 0.00 H new ATOM 0 HA ILE A 10 2.224 -5.038 3.963 1.00 0.00 H new ATOM 0 HB ILE A 10 2.623 -6.696 6.473 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.934 -7.227 3.998 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.590 -7.784 4.137 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.191 -6.550 6.753 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.965 -4.952 6.873 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.101 -5.413 5.387 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.019 -9.551 4.729 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.999 -9.085 6.140 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.317 -8.520 5.998 1.00 0.00 H new ATOM 180 N GLU A 11 4.075 -4.015 6.473 1.00 0.00 N ATOM 181 CA GLU A 11 4.373 -2.835 7.274 1.00 0.00 C ATOM 182 C GLU A 11 4.620 -1.639 6.360 1.00 0.00 C ATOM 183 O GLU A 11 4.357 -0.502 6.732 1.00 0.00 O ATOM 184 CB GLU A 11 5.593 -3.069 8.169 1.00 0.00 C ATOM 185 CG GLU A 11 5.243 -3.527 9.578 1.00 0.00 C ATOM 186 CD GLU A 11 4.283 -4.702 9.598 1.00 0.00 C ATOM 187 OE1 GLU A 11 3.146 -4.548 9.104 1.00 0.00 O ATOM 188 OE2 GLU A 11 4.669 -5.775 10.108 1.00 0.00 O ATOM 0 H GLU A 11 4.731 -4.788 6.588 1.00 0.00 H new ATOM 0 HA GLU A 11 3.516 -2.632 7.916 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.236 -3.816 7.703 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.170 -2.146 8.230 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.158 -3.803 10.102 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.801 -2.694 10.126 1.00 0.00 H new ATOM 195 N SER A 12 5.108 -1.913 5.149 1.00 0.00 N ATOM 196 CA SER A 12 5.369 -0.857 4.182 1.00 0.00 C ATOM 197 C SER A 12 4.055 -0.255 3.707 1.00 0.00 C ATOM 198 O SER A 12 3.889 0.964 3.677 1.00 0.00 O ATOM 199 CB SER A 12 6.159 -1.405 2.993 1.00 0.00 C ATOM 200 OG SER A 12 7.290 -2.141 3.426 1.00 0.00 O ATOM 0 H SER A 12 5.328 -2.853 4.820 1.00 0.00 H new ATOM 0 HA SER A 12 5.963 -0.080 4.662 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.515 -2.044 2.389 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.480 -0.581 2.355 1.00 0.00 H new ATOM 0 HG SER A 12 7.009 -3.036 3.711 1.00 0.00 H new ATOM 206 N TYR A 13 3.116 -1.125 3.349 1.00 0.00 N ATOM 207 CA TYR A 13 1.805 -0.685 2.891 1.00 0.00 C ATOM 208 C TYR A 13 1.064 0.027 4.013 1.00 0.00 C ATOM 209 O TYR A 13 0.337 0.993 3.783 1.00 0.00 O ATOM 210 CB TYR A 13 0.981 -1.879 2.409 1.00 0.00 C ATOM 211 CG TYR A 13 -0.323 -1.486 1.753 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.346 -0.966 0.466 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.531 -1.630 2.425 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.536 -0.600 -0.134 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.725 -1.269 1.831 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.722 -0.754 0.553 1.00 0.00 C ATOM 217 OH TYR A 13 -3.908 -0.390 -0.042 1.00 0.00 O ATOM 0 H TYR A 13 3.239 -2.137 3.368 1.00 0.00 H new ATOM 0 HA TYR A 13 1.947 0.008 2.062 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.574 -2.458 1.701 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.770 -2.531 3.257 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.581 -0.846 -0.075 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.536 -2.031 3.428 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.537 -0.196 -1.135 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.656 -1.390 2.365 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.650 -0.563 0.575 1.00 0.00 H new ATOM 227 N PHE A 14 1.258 -0.465 5.230 1.00 0.00 N ATOM 228 CA PHE A 14 0.614 0.112 6.404 1.00 0.00 C ATOM 229 C PHE A 14 1.280 1.428 6.786 1.00 0.00 C ATOM 230 O PHE A 14 0.611 2.408 7.118 1.00 0.00 O ATOM 231 CB PHE A 14 0.671 -0.877 7.576 1.00 0.00 C ATOM 232 CG PHE A 14 -0.187 -2.117 7.416 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.797 -2.434 6.206 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.375 -2.975 8.490 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.571 -3.572 6.076 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.148 -4.116 8.364 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.746 -4.415 7.155 1.00 0.00 C ATOM 0 H PHE A 14 1.858 -1.265 5.431 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.430 0.313 6.165 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.706 -1.187 7.719 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.365 -0.358 8.484 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.664 -1.781 5.356 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.089 -2.749 9.439 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.039 -3.802 5.130 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.284 -4.773 9.211 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.349 -5.306 7.054 1.00 0.00 H new ATOM 247 N LYS A 15 2.605 1.446 6.723 1.00 0.00 N ATOM 248 CA LYS A 15 3.370 2.639 7.045 1.00 0.00 C ATOM 249 C LYS A 15 3.108 3.726 6.010 1.00 0.00 C ATOM 250 O LYS A 15 2.754 4.854 6.351 1.00 0.00 O ATOM 251 CB LYS A 15 4.867 2.316 7.090 1.00 0.00 C ATOM 252 CG LYS A 15 5.350 1.807 8.446 1.00 0.00 C ATOM 253 CD LYS A 15 6.517 0.824 8.327 1.00 0.00 C ATOM 254 CE LYS A 15 7.606 1.318 7.383 1.00 0.00 C ATOM 255 NZ LYS A 15 8.944 1.335 8.037 1.00 0.00 N ATOM 0 H LYS A 15 3.172 0.643 6.450 1.00 0.00 H new ATOM 0 HA LYS A 15 3.056 2.997 8.026 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.090 1.566 6.331 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.430 3.212 6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.655 2.654 9.060 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.522 1.321 8.963 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.947 0.655 9.314 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.143 -0.137 7.973 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.641 0.677 6.502 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.358 2.322 7.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.656 1.677 7.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.919 1.967 8.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.192 0.373 8.344 1.00 0.00 H new ATOM 269 N ALA A 16 3.284 3.371 4.741 1.00 0.00 N ATOM 270 CA ALA A 16 3.072 4.307 3.646 1.00 0.00 C ATOM 271 C ALA A 16 1.646 4.837 3.632 1.00 0.00 C ATOM 272 O ALA A 16 1.406 5.971 3.224 1.00 0.00 O ATOM 273 CB ALA A 16 3.413 3.652 2.316 1.00 0.00 C ATOM 0 H ALA A 16 3.574 2.438 4.447 1.00 0.00 H new ATOM 0 HA ALA A 16 3.737 5.157 3.800 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.249 4.364 1.507 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.458 3.342 2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.776 2.780 2.166 1.00 0.00 H new ATOM 279 N THR A 17 0.700 4.024 4.085 1.00 0.00 N ATOM 280 CA THR A 17 -0.691 4.450 4.125 1.00 0.00 C ATOM 281 C THR A 17 -0.886 5.484 5.228 1.00 0.00 C ATOM 282 O THR A 17 -1.710 6.390 5.107 1.00 0.00 O ATOM 283 CB THR A 17 -1.621 3.256 4.343 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.090 2.371 5.312 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.875 2.457 3.082 1.00 0.00 C ATOM 0 H THR A 17 0.868 3.077 4.426 1.00 0.00 H new ATOM 0 HA THR A 17 -0.942 4.902 3.166 1.00 0.00 H new ATOM 0 HB THR A 17 -2.564 3.686 4.679 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.563 2.878 5.965 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.542 1.625 3.307 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.336 3.099 2.331 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.930 2.071 2.699 1.00 0.00 H new ATOM 293 N GLU A 18 -0.111 5.344 6.301 1.00 0.00 N ATOM 294 CA GLU A 18 -0.184 6.268 7.426 1.00 0.00 C ATOM 295 C GLU A 18 0.523 7.580 7.105 1.00 0.00 C ATOM 296 O GLU A 18 -0.043 8.660 7.269 1.00 0.00 O ATOM 297 CB GLU A 18 0.433 5.631 8.674 1.00 0.00 C ATOM 298 CG GLU A 18 -0.578 4.921 9.559 1.00 0.00 C ATOM 299 CD GLU A 18 0.065 4.244 10.752 1.00 0.00 C ATOM 300 OE1 GLU A 18 0.574 3.114 10.592 1.00 0.00 O ATOM 301 OE2 GLU A 18 0.062 4.843 11.848 1.00 0.00 O ATOM 0 H GLU A 18 0.575 4.598 6.413 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.235 6.485 7.618 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.198 4.918 8.367 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.933 6.404 9.257 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.317 5.641 9.910 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.113 4.177 8.969 1.00 0.00 H new ATOM 308 N MET A 19 1.764 7.476 6.648 1.00 0.00 N ATOM 309 CA MET A 19 2.557 8.649 6.303 1.00 0.00 C ATOM 310 C MET A 19 2.156 9.232 4.949 1.00 0.00 C ATOM 311 O MET A 19 2.512 10.365 4.627 1.00 0.00 O ATOM 312 CB MET A 19 4.042 8.295 6.290 1.00 0.00 C ATOM 313 CG MET A 19 4.398 7.093 5.423 1.00 0.00 C ATOM 314 SD MET A 19 5.469 5.913 6.274 1.00 0.00 S ATOM 315 CE MET A 19 6.006 4.897 4.903 1.00 0.00 C ATOM 0 H MET A 19 2.245 6.588 6.507 1.00 0.00 H new ATOM 0 HA MET A 19 2.365 9.406 7.063 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.606 9.160 5.939 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.364 8.098 7.312 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.482 6.589 5.114 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.893 7.439 4.516 1.00 0.00 H new ATOM 0 HE1 MET A 19 5.747 3.856 5.098 1.00 0.00 H new ATOM 0 HE2 MET A 19 5.513 5.229 3.989 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.086 4.986 4.785 1.00 0.00 H new ATOM 325 N ASN A 20 1.424 8.454 4.156 1.00 0.00 N ATOM 326 CA ASN A 20 0.984 8.889 2.829 1.00 0.00 C ATOM 327 C ASN A 20 2.156 8.890 1.855 1.00 0.00 C ATOM 328 O ASN A 20 2.323 9.815 1.060 1.00 0.00 O ATOM 329 CB ASN A 20 0.341 10.281 2.885 1.00 0.00 C ATOM 330 CG ASN A 20 -0.620 10.431 4.049 1.00 0.00 C ATOM 331 OD1 ASN A 20 -0.375 11.206 4.974 1.00 0.00 O ATOM 332 ND2 ASN A 20 -1.721 9.690 4.007 1.00 0.00 N ATOM 0 H ASN A 20 1.121 7.514 4.409 1.00 0.00 H new ATOM 0 HA ASN A 20 0.232 8.183 2.478 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.123 11.036 2.964 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.191 10.470 1.952 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.405 9.750 4.761 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.883 9.061 3.220 1.00 0.00 H new ATOM 339 N LEU A 21 2.968 7.839 1.927 1.00 0.00 N ATOM 340 CA LEU A 21 4.131 7.701 1.057 1.00 0.00 C ATOM 341 C LEU A 21 3.704 7.713 -0.410 1.00 0.00 C ATOM 342 O LEU A 21 2.541 7.459 -0.723 1.00 0.00 O ATOM 343 CB LEU A 21 4.875 6.401 1.383 1.00 0.00 C ATOM 344 CG LEU A 21 6.372 6.401 1.058 1.00 0.00 C ATOM 345 CD1 LEU A 21 7.113 5.417 1.952 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.610 6.077 -0.414 1.00 0.00 C ATOM 0 H LEU A 21 2.841 7.068 2.582 1.00 0.00 H new ATOM 0 HA LEU A 21 4.800 8.544 1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.751 6.188 2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.402 5.585 0.837 1.00 0.00 H new ATOM 0 HG LEU A 21 6.761 7.401 1.250 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.175 5.431 1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.978 5.701 2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.717 4.414 1.795 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.680 6.083 -0.619 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.203 5.092 -0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.117 6.825 -1.035 1.00 0.00 H new ATOM 358 N ASN A 22 4.649 8.022 -1.305 1.00 0.00 N ATOM 359 CA ASN A 22 4.382 8.081 -2.751 1.00 0.00 C ATOM 360 C ASN A 22 3.474 6.939 -3.222 1.00 0.00 C ATOM 361 O ASN A 22 3.620 5.796 -2.791 1.00 0.00 O ATOM 362 CB ASN A 22 5.698 8.046 -3.529 1.00 0.00 C ATOM 363 CG ASN A 22 5.528 8.484 -4.971 1.00 0.00 C ATOM 364 OD1 ASN A 22 4.429 8.834 -5.401 1.00 0.00 O ATOM 365 ND2 ASN A 22 6.619 8.464 -5.728 1.00 0.00 N ATOM 0 H ASN A 22 5.614 8.237 -1.053 1.00 0.00 H new ATOM 0 HA ASN A 22 3.860 9.018 -2.944 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.424 8.694 -3.038 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.105 7.035 -3.505 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.566 8.746 -6.707 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.510 8.167 -5.331 1.00 0.00 H new ATOM 372 N ARG A 23 2.531 7.272 -4.097 1.00 0.00 N ATOM 373 CA ARG A 23 1.582 6.294 -4.625 1.00 0.00 C ATOM 374 C ARG A 23 2.289 5.102 -5.260 1.00 0.00 C ATOM 375 O ARG A 23 1.768 3.988 -5.253 1.00 0.00 O ATOM 376 CB ARG A 23 0.659 6.956 -5.650 1.00 0.00 C ATOM 377 CG ARG A 23 -0.560 6.119 -6.003 1.00 0.00 C ATOM 378 CD ARG A 23 -1.730 6.988 -6.446 1.00 0.00 C ATOM 379 NE ARG A 23 -2.331 6.504 -7.689 1.00 0.00 N ATOM 380 CZ ARG A 23 -3.399 7.055 -8.265 1.00 0.00 C ATOM 381 NH1 ARG A 23 -3.993 8.111 -7.720 1.00 0.00 N ATOM 382 NH2 ARG A 23 -3.875 6.547 -9.394 1.00 0.00 N ATOM 0 H ARG A 23 2.402 8.217 -4.458 1.00 0.00 H new ATOM 0 HA ARG A 23 0.992 5.924 -3.786 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.328 7.918 -5.260 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.226 7.159 -6.559 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.304 5.420 -6.799 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.855 5.524 -5.139 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.486 7.007 -5.661 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.388 8.014 -6.584 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.906 5.695 -8.143 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.632 8.508 -6.852 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.810 8.525 -8.169 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.424 5.737 -9.819 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.692 6.966 -9.837 1.00 0.00 H new ATOM 396 N ASP A 24 3.470 5.338 -5.815 1.00 0.00 N ATOM 397 CA ASP A 24 4.224 4.270 -6.458 1.00 0.00 C ATOM 398 C ASP A 24 4.675 3.227 -5.441 1.00 0.00 C ATOM 399 O ASP A 24 4.734 2.036 -5.747 1.00 0.00 O ATOM 400 CB ASP A 24 5.435 4.840 -7.200 1.00 0.00 C ATOM 401 CG ASP A 24 5.080 5.345 -8.585 1.00 0.00 C ATOM 402 OD1 ASP A 24 4.076 4.866 -9.152 1.00 0.00 O ATOM 403 OD2 ASP A 24 5.805 6.221 -9.100 1.00 0.00 O ATOM 0 H ASP A 24 3.924 6.251 -5.833 1.00 0.00 H new ATOM 0 HA ASP A 24 3.566 3.783 -7.178 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.863 5.656 -6.618 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.202 4.070 -7.283 1.00 0.00 H new ATOM 408 N PHE A 25 4.977 3.677 -4.229 1.00 0.00 N ATOM 409 CA PHE A 25 5.405 2.778 -3.168 1.00 0.00 C ATOM 410 C PHE A 25 4.203 2.016 -2.632 1.00 0.00 C ATOM 411 O PHE A 25 4.251 0.802 -2.447 1.00 0.00 O ATOM 412 CB PHE A 25 6.079 3.563 -2.042 1.00 0.00 C ATOM 413 CG PHE A 25 7.050 2.749 -1.236 1.00 0.00 C ATOM 414 CD1 PHE A 25 7.973 1.927 -1.861 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.039 2.809 0.148 1.00 0.00 C ATOM 416 CE1 PHE A 25 8.868 1.178 -1.120 1.00 0.00 C ATOM 417 CE2 PHE A 25 7.933 2.063 0.895 1.00 0.00 C ATOM 418 CZ PHE A 25 8.847 1.246 0.259 1.00 0.00 C ATOM 0 H PHE A 25 4.933 4.659 -3.958 1.00 0.00 H new ATOM 0 HA PHE A 25 6.128 2.070 -3.572 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.603 4.418 -2.470 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.311 3.959 -1.377 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.994 1.871 -2.939 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.325 3.445 0.649 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.583 0.540 -1.619 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.916 2.119 1.973 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.545 0.661 0.840 1.00 0.00 H new ATOM 428 N ILE A 26 3.117 2.745 -2.406 1.00 0.00 N ATOM 429 CA ILE A 26 1.885 2.151 -1.914 1.00 0.00 C ATOM 430 C ILE A 26 1.359 1.128 -2.920 1.00 0.00 C ATOM 431 O ILE A 26 0.924 0.039 -2.543 1.00 0.00 O ATOM 432 CB ILE A 26 0.818 3.241 -1.645 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.289 4.161 -0.512 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.539 2.622 -1.302 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.276 5.215 -0.108 1.00 0.00 C ATOM 0 H ILE A 26 3.067 3.753 -2.557 1.00 0.00 H new ATOM 0 HA ILE A 26 2.097 1.644 -0.973 1.00 0.00 H new ATOM 0 HB ILE A 26 0.692 3.827 -2.555 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.531 3.552 0.359 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.210 4.657 -0.820 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.265 3.415 -1.119 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.878 2.005 -2.134 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.442 2.005 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.686 5.824 0.698 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.051 5.851 -0.964 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.638 4.729 0.233 1.00 0.00 H new ATOM 447 N GLU A 27 1.414 1.481 -4.199 1.00 0.00 N ATOM 448 CA GLU A 27 0.952 0.586 -5.251 1.00 0.00 C ATOM 449 C GLU A 27 1.945 -0.552 -5.448 1.00 0.00 C ATOM 450 O GLU A 27 1.564 -1.679 -5.763 1.00 0.00 O ATOM 451 CB GLU A 27 0.764 1.353 -6.561 1.00 0.00 C ATOM 452 CG GLU A 27 -0.427 0.880 -7.380 1.00 0.00 C ATOM 453 CD GLU A 27 -0.128 0.828 -8.866 1.00 0.00 C ATOM 454 OE1 GLU A 27 0.676 -0.033 -9.280 1.00 0.00 O ATOM 455 OE2 GLU A 27 -0.699 1.648 -9.614 1.00 0.00 O ATOM 0 H GLU A 27 1.772 2.377 -4.531 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.009 0.167 -4.952 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.642 2.413 -6.337 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.668 1.256 -7.162 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.728 -0.110 -7.039 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.271 1.547 -7.206 1.00 0.00 H new ATOM 462 N LEU A 28 3.221 -0.245 -5.252 1.00 0.00 N ATOM 463 CA LEU A 28 4.280 -1.232 -5.395 1.00 0.00 C ATOM 464 C LEU A 28 4.165 -2.287 -4.297 1.00 0.00 C ATOM 465 O LEU A 28 4.226 -3.487 -4.567 1.00 0.00 O ATOM 466 CB LEU A 28 5.647 -0.522 -5.357 1.00 0.00 C ATOM 467 CG LEU A 28 6.861 -1.384 -4.994 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.125 -0.800 -5.604 1.00 0.00 C ATOM 469 CD2 LEU A 28 7.001 -1.486 -3.483 1.00 0.00 C ATOM 0 H LEU A 28 3.547 0.686 -4.992 1.00 0.00 H new ATOM 0 HA LEU A 28 4.185 -1.742 -6.353 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.826 -0.077 -6.336 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.585 0.297 -4.641 1.00 0.00 H new ATOM 0 HG LEU A 28 6.711 -2.385 -5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.979 -1.423 -5.338 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.024 -0.767 -6.689 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.280 0.210 -5.224 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.867 -2.101 -3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.133 -0.489 -3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.103 -1.941 -3.064 1.00 0.00 H new ATOM 481 N ILE A 29 3.979 -1.831 -3.065 1.00 0.00 N ATOM 482 CA ILE A 29 3.835 -2.739 -1.940 1.00 0.00 C ATOM 483 C ILE A 29 2.516 -3.493 -2.043 1.00 0.00 C ATOM 484 O ILE A 29 2.415 -4.650 -1.638 1.00 0.00 O ATOM 485 CB ILE A 29 3.898 -1.988 -0.595 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.162 -1.131 -0.523 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.859 -2.966 0.567 1.00 0.00 C ATOM 488 CD1 ILE A 29 4.995 0.122 0.307 1.00 0.00 C ATOM 0 H ILE A 29 3.925 -0.842 -2.822 1.00 0.00 H new ATOM 0 HA ILE A 29 4.665 -3.444 -1.975 1.00 0.00 H new ATOM 0 HB ILE A 29 3.028 -1.335 -0.526 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.973 -1.728 -0.106 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.460 -0.851 -1.534 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.904 -2.416 1.507 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.934 -3.541 0.527 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.711 -3.643 0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.931 0.681 0.314 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.206 0.740 -0.122 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.728 -0.151 1.328 1.00 0.00 H new ATOM 500 N GLU A 30 1.509 -2.829 -2.601 1.00 0.00 N ATOM 501 CA GLU A 30 0.198 -3.437 -2.774 1.00 0.00 C ATOM 502 C GLU A 30 0.216 -4.408 -3.946 1.00 0.00 C ATOM 503 O GLU A 30 -0.477 -5.425 -3.936 1.00 0.00 O ATOM 504 CB GLU A 30 -0.865 -2.360 -3.004 1.00 0.00 C ATOM 505 CG GLU A 30 -2.284 -2.842 -2.748 1.00 0.00 C ATOM 506 CD GLU A 30 -3.279 -2.280 -3.744 1.00 0.00 C ATOM 507 OE1 GLU A 30 -3.258 -2.717 -4.914 1.00 0.00 O ATOM 508 OE2 GLU A 30 -4.078 -1.404 -3.354 1.00 0.00 O ATOM 0 H GLU A 30 1.577 -1.870 -2.941 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.049 -3.985 -1.865 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.656 -1.510 -2.354 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.791 -2.002 -4.031 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.307 -3.931 -2.792 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.584 -2.557 -1.740 1.00 0.00 H new ATOM 515 N ASN A 31 1.017 -4.084 -4.956 1.00 0.00 N ATOM 516 CA ASN A 31 1.134 -4.921 -6.142 1.00 0.00 C ATOM 517 C ASN A 31 1.850 -6.229 -5.823 1.00 0.00 C ATOM 518 O ASN A 31 1.601 -7.253 -6.460 1.00 0.00 O ATOM 519 CB ASN A 31 1.879 -4.168 -7.246 1.00 0.00 C ATOM 520 CG ASN A 31 0.957 -3.290 -8.070 1.00 0.00 C ATOM 521 OD1 ASN A 31 -0.177 -3.020 -7.677 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.444 -2.840 -9.220 1.00 0.00 N ATOM 0 H ASN A 31 1.596 -3.245 -4.975 1.00 0.00 H new ATOM 0 HA ASN A 31 0.129 -5.161 -6.488 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.659 -3.552 -6.799 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.374 -4.885 -7.901 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.871 -2.244 -9.818 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.391 -3.090 -9.506 1.00 0.00 H new ATOM 529 N GLU A 32 2.726 -6.196 -4.824 1.00 0.00 N ATOM 530 CA GLU A 32 3.458 -7.388 -4.418 1.00 0.00 C ATOM 531 C GLU A 32 2.575 -8.244 -3.528 1.00 0.00 C ATOM 532 O GLU A 32 2.455 -9.454 -3.720 1.00 0.00 O ATOM 533 CB GLU A 32 4.744 -7.008 -3.683 1.00 0.00 C ATOM 534 CG GLU A 32 5.572 -8.207 -3.245 1.00 0.00 C ATOM 535 CD GLU A 32 6.341 -8.834 -4.392 1.00 0.00 C ATOM 536 OE1 GLU A 32 6.939 -8.079 -5.189 1.00 0.00 O ATOM 537 OE2 GLU A 32 6.348 -10.078 -4.493 1.00 0.00 O ATOM 0 H GLU A 32 2.945 -5.359 -4.283 1.00 0.00 H new ATOM 0 HA GLU A 32 3.732 -7.955 -5.307 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.350 -6.376 -4.332 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.489 -6.413 -2.806 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.272 -7.897 -2.469 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.915 -8.955 -2.801 1.00 0.00 H new ATOM 544 N ILE A 33 1.937 -7.592 -2.565 1.00 0.00 N ATOM 545 CA ILE A 33 1.035 -8.267 -1.651 1.00 0.00 C ATOM 546 C ILE A 33 -0.164 -8.816 -2.422 1.00 0.00 C ATOM 547 O ILE A 33 -0.711 -9.861 -2.076 1.00 0.00 O ATOM 548 CB ILE A 33 0.556 -7.298 -0.545 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.754 -6.741 0.225 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.413 -7.979 0.417 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.450 -5.460 0.970 1.00 0.00 C ATOM 0 H ILE A 33 2.031 -6.590 -2.399 1.00 0.00 H new ATOM 0 HA ILE A 33 1.568 -9.092 -1.178 1.00 0.00 H new ATOM 0 HB ILE A 33 0.026 -6.478 -1.030 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.100 -7.492 0.935 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.572 -6.561 -0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.728 -7.268 1.180 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.286 -8.331 -0.134 1.00 0.00 H new ATOM 0 HG23 ILE A 33 0.081 -8.826 0.893 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.345 -5.122 1.493 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.133 -4.694 0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.653 -5.639 1.692 1.00 0.00 H new ATOM 563 N LYS A 34 -0.557 -8.105 -3.477 1.00 0.00 N ATOM 564 CA LYS A 34 -1.679 -8.527 -4.302 1.00 0.00 C ATOM 565 C LYS A 34 -1.312 -9.777 -5.091 1.00 0.00 C ATOM 566 O LYS A 34 -2.080 -10.738 -5.144 1.00 0.00 O ATOM 567 CB LYS A 34 -2.093 -7.401 -5.248 1.00 0.00 C ATOM 568 CG LYS A 34 -3.116 -6.455 -4.643 1.00 0.00 C ATOM 569 CD LYS A 34 -4.537 -6.891 -4.963 1.00 0.00 C ATOM 570 CE LYS A 34 -5.549 -6.139 -4.115 1.00 0.00 C ATOM 571 NZ LYS A 34 -6.869 -6.827 -4.084 1.00 0.00 N ATOM 0 H LYS A 34 -0.114 -7.237 -3.777 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.523 -8.762 -3.653 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.208 -6.833 -5.535 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.504 -7.834 -6.160 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.981 -6.415 -3.562 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.950 -5.447 -5.022 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.744 -6.718 -6.019 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.639 -7.962 -4.790 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.168 -6.039 -3.099 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.675 -5.130 -4.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.531 -6.282 -3.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.245 -6.900 -5.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.754 -7.780 -3.684 1.00 0.00 H new ATOM 585 N ARG A 35 -0.121 -9.768 -5.682 1.00 0.00 N ATOM 586 CA ARG A 35 0.360 -10.914 -6.444 1.00 0.00 C ATOM 587 C ARG A 35 0.698 -12.075 -5.508 1.00 0.00 C ATOM 588 O ARG A 35 0.691 -13.236 -5.916 1.00 0.00 O ATOM 589 CB ARG A 35 1.593 -10.527 -7.266 1.00 0.00 C ATOM 590 CG ARG A 35 2.143 -11.667 -8.113 1.00 0.00 C ATOM 591 CD ARG A 35 1.940 -11.417 -9.601 1.00 0.00 C ATOM 592 NE ARG A 35 3.167 -10.960 -10.253 1.00 0.00 N ATOM 593 CZ ARG A 35 4.158 -11.769 -10.632 1.00 0.00 C ATOM 594 NH1 ARG A 35 4.076 -13.080 -10.430 1.00 0.00 N ATOM 595 NH2 ARG A 35 5.235 -11.264 -11.217 1.00 0.00 N ATOM 0 H ARG A 35 0.527 -8.981 -5.648 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.431 -11.232 -7.124 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.337 -9.692 -7.918 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.374 -10.177 -6.591 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.206 -11.792 -7.907 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.652 -12.598 -7.831 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.596 -12.334 -10.079 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.157 -10.672 -9.740 1.00 0.00 H new ATOM 0 HE ARG A 35 3.272 -9.961 -10.429 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.250 -13.476 -9.982 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.839 -13.690 -10.723 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.305 -10.259 -11.376 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.994 -11.880 -11.508 1.00 0.00 H new ATOM 609 N ARG A 36 0.991 -11.750 -4.246 1.00 0.00 N ATOM 610 CA ARG A 36 1.329 -12.757 -3.248 1.00 0.00 C ATOM 611 C ARG A 36 0.078 -13.379 -2.614 1.00 0.00 C ATOM 612 O ARG A 36 0.186 -14.147 -1.658 1.00 0.00 O ATOM 613 CB ARG A 36 2.203 -12.128 -2.158 1.00 0.00 C ATOM 614 CG ARG A 36 3.683 -12.108 -2.502 1.00 0.00 C ATOM 615 CD ARG A 36 4.545 -11.999 -1.255 1.00 0.00 C ATOM 616 NE ARG A 36 5.762 -12.802 -1.358 1.00 0.00 N ATOM 617 CZ ARG A 36 5.799 -14.127 -1.216 1.00 0.00 C ATOM 618 NH1 ARG A 36 4.688 -14.811 -0.962 1.00 0.00 N ATOM 619 NH2 ARG A 36 6.951 -14.772 -1.328 1.00 0.00 N ATOM 0 H ARG A 36 1.000 -10.793 -3.895 1.00 0.00 H new ATOM 0 HA ARG A 36 1.875 -13.554 -3.752 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.866 -11.107 -1.978 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.062 -12.679 -1.228 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.943 -13.016 -3.047 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.892 -11.268 -3.164 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.812 -10.955 -1.089 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.970 -12.322 -0.387 1.00 0.00 H new ATOM 0 HE ARG A 36 6.639 -12.318 -1.551 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.797 -14.322 -0.874 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.726 -15.825 -0.855 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.808 -14.255 -1.523 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.981 -15.786 -1.220 1.00 0.00 H new ATOM 633 N SER A 37 -1.108 -13.048 -3.136 1.00 0.00 N ATOM 634 CA SER A 37 -2.354 -13.584 -2.594 1.00 0.00 C ATOM 635 C SER A 37 -2.499 -13.213 -1.122 1.00 0.00 C ATOM 636 O SER A 37 -3.025 -13.988 -0.322 1.00 0.00 O ATOM 637 CB SER A 37 -2.394 -15.105 -2.756 1.00 0.00 C ATOM 638 OG SER A 37 -3.691 -15.612 -2.495 1.00 0.00 O ATOM 0 H SER A 37 -1.228 -12.416 -3.927 1.00 0.00 H new ATOM 0 HA SER A 37 -3.185 -13.148 -3.149 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.092 -15.374 -3.768 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.677 -15.565 -2.076 1.00 0.00 H new ATOM 0 HG SER A 37 -4.036 -15.218 -1.666 1.00 0.00 H new ATOM 644 N LEU A 38 -2.015 -12.027 -0.776 1.00 0.00 N ATOM 645 CA LEU A 38 -2.072 -11.543 0.597 1.00 0.00 C ATOM 646 C LEU A 38 -2.807 -10.205 0.690 1.00 0.00 C ATOM 647 O LEU A 38 -2.714 -9.514 1.703 1.00 0.00 O ATOM 648 CB LEU A 38 -0.650 -11.402 1.139 1.00 0.00 C ATOM 649 CG LEU A 38 -0.518 -11.532 2.652 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.719 -12.978 3.077 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.838 -11.027 3.106 1.00 0.00 C ATOM 0 H LEU A 38 -1.576 -11.380 -1.431 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.628 -12.265 1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.022 -12.159 0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.258 -10.431 0.838 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.289 -10.924 3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.622 -13.056 4.160 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.713 -13.311 2.777 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.033 -13.606 2.599 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.919 -11.125 4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.623 -11.613 2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.948 -9.979 2.828 1.00 0.00 H new ATOM 663 N GLY A 39 -3.545 -9.837 -0.365 1.00 0.00 N ATOM 664 CA GLY A 39 -4.277 -8.582 -0.346 1.00 0.00 C ATOM 665 C GLY A 39 -5.276 -8.521 0.798 1.00 0.00 C ATOM 666 O GLY A 39 -5.638 -7.443 1.259 1.00 0.00 O ATOM 0 H GLY A 39 -3.645 -10.382 -1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.574 -7.754 -0.257 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.802 -8.455 -1.293 1.00 0.00 H new ATOM 670 N HIS A 40 -5.715 -9.681 1.270 1.00 0.00 N ATOM 671 CA HIS A 40 -6.658 -9.733 2.379 1.00 0.00 C ATOM 672 C HIS A 40 -6.036 -9.125 3.636 1.00 0.00 C ATOM 673 O HIS A 40 -6.741 -8.621 4.509 1.00 0.00 O ATOM 674 CB HIS A 40 -7.083 -11.176 2.651 1.00 0.00 C ATOM 675 CG HIS A 40 -5.941 -12.085 2.983 1.00 0.00 C ATOM 676 ND1 HIS A 40 -5.342 -12.359 4.167 1.00 0.00 N flip ATOM 677 CD2 HIS A 40 -5.278 -12.838 2.037 1.00 0.00 C flip ATOM 678 CE1 HIS A 40 -4.340 -13.264 3.915 1.00 0.00 C flip ATOM 679 NE2 HIS A 40 -4.322 -13.536 2.624 1.00 0.00 N flip ATOM 0 H HIS A 40 -5.436 -10.592 0.905 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.540 -9.153 2.108 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.796 -11.187 3.475 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.603 -11.564 1.775 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.505 -12.855 0.981 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.674 -13.685 4.654 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.679 -14.176 2.158 1.00 0.00 H new ATOM 688 N ILE A 41 -4.705 -9.176 3.716 1.00 0.00 N ATOM 689 CA ILE A 41 -3.977 -8.635 4.856 1.00 0.00 C ATOM 690 C ILE A 41 -4.011 -7.099 4.845 1.00 0.00 C ATOM 691 O ILE A 41 -3.970 -6.456 5.893 1.00 0.00 O ATOM 692 CB ILE A 41 -2.509 -9.160 4.858 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.934 -9.177 6.275 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.606 -8.355 3.922 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.756 -9.999 7.241 1.00 0.00 C ATOM 0 H ILE A 41 -4.110 -9.590 2.998 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.464 -8.973 5.771 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.539 -10.183 4.482 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.919 -9.573 6.244 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.866 -8.154 6.645 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.594 -8.758 3.957 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.987 -8.421 2.903 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.592 -7.312 4.238 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.294 -9.970 8.228 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.765 -9.590 7.300 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.803 -11.031 6.893 1.00 0.00 H new