USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -168:sc=-0.00984 (180deg=-0.178) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc=0.000501 USER MOD Single : A 45 SER OG : rot -173:sc= -0.64 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.043 -1.840 4.631 1.00 0.00 N ATOM 138 CA SER A 12 -0.577 -2.211 5.898 1.00 0.00 C ATOM 139 C SER A 12 -1.321 -1.025 6.506 1.00 0.00 C ATOM 140 O SER A 12 -0.920 0.126 6.337 1.00 0.00 O ATOM 141 CB SER A 12 0.483 -2.720 6.879 1.00 0.00 C ATOM 142 OG SER A 12 0.679 -4.116 6.737 1.00 0.00 O ATOM 0 HA SER A 12 -1.295 -3.008 5.704 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.424 -2.198 6.706 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.176 -2.494 7.900 1.00 0.00 H new ATOM 0 HG SER A 12 1.361 -4.417 7.373 1.00 0.00 H new ATOM 148 N ALA A 13 -2.407 -1.317 7.214 1.00 0.00 N ATOM 149 CA ALA A 13 -3.207 -0.276 7.849 1.00 0.00 C ATOM 150 C ALA A 13 -2.320 0.816 8.437 1.00 0.00 C ATOM 151 O ALA A 13 -2.498 1.998 8.145 1.00 0.00 O ATOM 152 CB ALA A 13 -4.093 -0.878 8.930 1.00 0.00 C ATOM 0 H ALA A 13 -2.753 -2.265 7.362 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.840 0.178 7.086 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.685 -0.090 9.396 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.759 -1.617 8.485 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.471 -1.359 9.685 1.00 0.00 H new ATOM 158 N SER A 14 -1.364 0.411 9.268 1.00 0.00 N ATOM 159 CA SER A 14 -0.452 1.356 9.902 1.00 0.00 C ATOM 160 C SER A 14 0.300 2.171 8.853 1.00 0.00 C ATOM 161 O SER A 14 0.407 3.393 8.961 1.00 0.00 O ATOM 162 CB SER A 14 0.542 0.617 10.798 1.00 0.00 C ATOM 163 OG SER A 14 -0.129 -0.232 11.712 1.00 0.00 O ATOM 0 H SER A 14 -1.201 -0.565 9.518 1.00 0.00 H new ATOM 0 HA SER A 14 -1.043 2.038 10.514 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.223 0.029 10.183 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.149 1.338 11.345 1.00 0.00 H new ATOM 0 HG SER A 14 0.529 -0.694 12.272 1.00 0.00 H new ATOM 169 N GLU A 15 0.818 1.485 7.839 1.00 0.00 N ATOM 170 CA GLU A 15 1.561 2.146 6.772 1.00 0.00 C ATOM 171 C GLU A 15 0.701 3.201 6.084 1.00 0.00 C ATOM 172 O GLU A 15 1.135 4.335 5.881 1.00 0.00 O ATOM 173 CB GLU A 15 2.044 1.118 5.746 1.00 0.00 C ATOM 174 CG GLU A 15 3.411 0.536 6.065 1.00 0.00 C ATOM 175 CD GLU A 15 4.543 1.338 5.453 1.00 0.00 C ATOM 176 OE1 GLU A 15 4.287 2.084 4.485 1.00 0.00 O ATOM 177 OE2 GLU A 15 5.686 1.220 5.943 1.00 0.00 O ATOM 0 H GLU A 15 0.737 0.474 7.734 1.00 0.00 H new ATOM 0 HA GLU A 15 2.425 2.640 7.217 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.318 0.307 5.687 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.079 1.587 4.763 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.542 0.497 7.146 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.459 -0.490 5.701 1.00 0.00 H new ATOM 184 N ALA A 16 -0.521 2.821 5.726 1.00 0.00 N ATOM 185 CA ALA A 16 -1.443 3.734 5.062 1.00 0.00 C ATOM 186 C ALA A 16 -1.591 5.031 5.849 1.00 0.00 C ATOM 187 O ALA A 16 -1.364 6.120 5.319 1.00 0.00 O ATOM 188 CB ALA A 16 -2.799 3.070 4.872 1.00 0.00 C ATOM 0 H ALA A 16 -0.896 1.886 5.885 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.032 3.979 4.083 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.477 3.764 4.375 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.683 2.175 4.261 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.209 2.795 5.844 1.00 0.00 H new ATOM 194 N CYS A 17 -1.976 4.909 7.114 1.00 0.00 N ATOM 195 CA CYS A 17 -2.158 6.073 7.974 1.00 0.00 C ATOM 196 C CYS A 17 -0.902 6.939 7.988 1.00 0.00 C ATOM 197 O CYS A 17 -0.980 8.166 7.895 1.00 0.00 O ATOM 198 CB CYS A 17 -2.504 5.633 9.398 1.00 0.00 C ATOM 199 SG CYS A 17 -4.256 5.266 9.651 1.00 0.00 S ATOM 0 H CYS A 17 -2.168 4.016 7.567 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.982 6.664 7.574 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.919 4.747 9.646 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.204 6.418 10.092 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.449 4.901 10.884 1.00 0.00 H new ATOM 205 N LEU A 18 0.253 6.296 8.106 1.00 0.00 N ATOM 206 CA LEU A 18 1.527 7.007 8.134 1.00 0.00 C ATOM 207 C LEU A 18 1.636 7.973 6.958 1.00 0.00 C ATOM 208 O LEU A 18 1.999 9.137 7.129 1.00 0.00 O ATOM 209 CB LEU A 18 2.690 6.015 8.103 1.00 0.00 C ATOM 210 CG LEU A 18 3.199 5.536 9.463 1.00 0.00 C ATOM 211 CD1 LEU A 18 3.757 4.126 9.358 1.00 0.00 C ATOM 212 CD2 LEU A 18 4.254 6.490 10.004 1.00 0.00 C ATOM 0 H LEU A 18 0.335 5.282 8.184 1.00 0.00 H new ATOM 0 HA LEU A 18 1.574 7.581 9.059 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.383 5.144 7.525 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.520 6.476 7.568 1.00 0.00 H new ATOM 0 HG LEU A 18 2.360 5.522 10.159 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.114 3.802 10.336 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.974 3.449 9.016 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.583 4.114 8.647 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.605 6.133 10.972 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.093 6.537 9.309 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.821 7.484 10.118 1.00 0.00 H new ATOM 224 N PHE A 19 1.319 7.482 5.765 1.00 0.00 N ATOM 225 CA PHE A 19 1.381 8.301 4.560 1.00 0.00 C ATOM 226 C PHE A 19 0.460 9.513 4.678 1.00 0.00 C ATOM 227 O PHE A 19 0.916 10.655 4.654 1.00 0.00 O ATOM 228 CB PHE A 19 0.996 7.472 3.333 1.00 0.00 C ATOM 229 CG PHE A 19 0.947 8.270 2.061 1.00 0.00 C ATOM 230 CD1 PHE A 19 2.105 8.801 1.516 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.257 8.489 1.412 1.00 0.00 C ATOM 232 CE1 PHE A 19 2.063 9.535 0.345 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.305 9.222 0.241 1.00 0.00 C ATOM 234 CZ PHE A 19 0.857 9.746 -0.292 1.00 0.00 C ATOM 0 H PHE A 19 1.016 6.521 5.606 1.00 0.00 H new ATOM 0 HA PHE A 19 2.406 8.654 4.444 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.712 6.659 3.215 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.021 7.016 3.504 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.051 8.640 2.011 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.168 8.083 1.825 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.973 9.943 -0.071 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.250 9.385 -0.257 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.822 10.320 -1.206 1.00 0.00 H new ATOM 244 N GLU A 20 -0.837 9.253 4.805 1.00 0.00 N ATOM 245 CA GLU A 20 -1.821 10.322 4.925 1.00 0.00 C ATOM 246 C GLU A 20 -1.303 11.441 5.823 1.00 0.00 C ATOM 247 O GLU A 20 -1.166 12.584 5.391 1.00 0.00 O ATOM 248 CB GLU A 20 -3.136 9.773 5.483 1.00 0.00 C ATOM 249 CG GLU A 20 -3.898 8.900 4.501 1.00 0.00 C ATOM 250 CD GLU A 20 -5.145 8.288 5.108 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.137 9.025 5.292 1.00 0.00 O ATOM 252 OE2 GLU A 20 -5.129 7.075 5.399 1.00 0.00 O ATOM 0 H GLU A 20 -1.231 8.312 4.827 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.998 10.731 3.930 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.925 9.194 6.382 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.770 10.608 5.782 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.177 9.496 3.632 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.244 8.104 4.145 1.00 0.00 H new ATOM 259 N GLU A 21 -1.015 11.101 7.076 1.00 0.00 N ATOM 260 CA GLU A 21 -0.513 12.077 8.036 1.00 0.00 C ATOM 261 C GLU A 21 0.781 12.714 7.537 1.00 0.00 C ATOM 262 O GLU A 21 1.096 13.854 7.878 1.00 0.00 O ATOM 263 CB GLU A 21 -0.277 11.416 9.394 1.00 0.00 C ATOM 264 CG GLU A 21 0.818 10.363 9.377 1.00 0.00 C ATOM 265 CD GLU A 21 1.075 9.765 10.747 1.00 0.00 C ATOM 266 OE1 GLU A 21 0.286 8.895 11.172 1.00 0.00 O ATOM 267 OE2 GLU A 21 2.064 10.167 11.394 1.00 0.00 O ATOM 0 H GLU A 21 -1.121 10.158 7.449 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.265 12.859 8.147 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.019 12.185 10.123 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.206 10.956 9.731 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.542 9.568 8.684 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.739 10.808 9.001 1.00 0.00 H new ATOM 274 N ALA A 22 1.526 11.969 6.727 1.00 0.00 N ATOM 275 CA ALA A 22 2.785 12.460 6.180 1.00 0.00 C ATOM 276 C ALA A 22 2.553 13.643 5.246 1.00 0.00 C ATOM 277 O ALA A 22 3.355 14.576 5.198 1.00 0.00 O ATOM 278 CB ALA A 22 3.515 11.343 5.450 1.00 0.00 C ATOM 0 H ALA A 22 1.280 11.023 6.435 1.00 0.00 H new ATOM 0 HA ALA A 22 3.404 12.802 7.009 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.453 11.724 5.047 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.723 10.529 6.145 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.893 10.974 4.634 1.00 0.00 H new ATOM 284 N LEU A 23 1.453 13.597 4.503 1.00 0.00 N ATOM 285 CA LEU A 23 1.115 14.664 3.568 1.00 0.00 C ATOM 286 C LEU A 23 0.695 15.927 4.313 1.00 0.00 C ATOM 287 O LEU A 23 1.219 17.011 4.059 1.00 0.00 O ATOM 288 CB LEU A 23 -0.007 14.213 2.632 1.00 0.00 C ATOM 289 CG LEU A 23 0.000 14.827 1.231 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.266 14.435 0.484 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.235 14.396 0.454 1.00 0.00 C ATOM 0 H LEU A 23 0.779 12.832 4.530 1.00 0.00 H new ATOM 0 HA LEU A 23 2.003 14.891 2.977 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.044 13.129 2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.962 14.445 3.104 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.018 15.912 1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.254 14.880 -0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.137 14.793 1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.315 13.350 0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.213 14.842 -0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.248 13.310 0.364 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.130 14.727 0.981 1.00 0.00 H new ATOM 303 N GLU A 24 -0.252 15.777 5.234 1.00 0.00 N ATOM 304 CA GLU A 24 -0.741 16.907 6.015 1.00 0.00 C ATOM 305 C GLU A 24 0.398 17.569 6.786 1.00 0.00 C ATOM 306 O GLU A 24 0.405 18.784 6.985 1.00 0.00 O ATOM 307 CB GLU A 24 -1.830 16.449 6.988 1.00 0.00 C ATOM 308 CG GLU A 24 -1.288 15.772 8.236 1.00 0.00 C ATOM 309 CD GLU A 24 -2.349 15.575 9.301 1.00 0.00 C ATOM 310 OE1 GLU A 24 -3.478 15.177 8.946 1.00 0.00 O ATOM 311 OE2 GLU A 24 -2.050 15.820 10.488 1.00 0.00 O ATOM 0 H GLU A 24 -0.695 14.886 5.457 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.163 17.638 5.325 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.427 17.312 7.283 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.499 15.760 6.473 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.866 14.804 7.965 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.475 16.371 8.645 1.00 0.00 H new ATOM 318 N LYS A 25 1.360 16.760 7.220 1.00 0.00 N ATOM 319 CA LYS A 25 2.505 17.265 7.968 1.00 0.00 C ATOM 320 C LYS A 25 3.572 17.814 7.026 1.00 0.00 C ATOM 321 O LYS A 25 3.878 19.005 7.047 1.00 0.00 O ATOM 322 CB LYS A 25 3.099 16.156 8.839 1.00 0.00 C ATOM 323 CG LYS A 25 4.013 16.670 9.938 1.00 0.00 C ATOM 324 CD LYS A 25 5.008 15.609 10.378 1.00 0.00 C ATOM 325 CE LYS A 25 5.924 16.125 11.477 1.00 0.00 C ATOM 326 NZ LYS A 25 6.767 17.259 11.010 1.00 0.00 N ATOM 0 H LYS A 25 1.369 15.752 7.066 1.00 0.00 H new ATOM 0 HA LYS A 25 2.160 18.077 8.609 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.287 15.586 9.290 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.658 15.468 8.205 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.551 17.549 9.584 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.414 16.985 10.793 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.471 14.730 10.734 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.606 15.293 9.523 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.324 16.445 12.329 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.565 15.315 11.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.512 17.449 11.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.203 17.015 10.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.176 18.107 10.895 1.00 0.00 H new ATOM 340 N TYR A 26 4.132 16.937 6.201 1.00 0.00 N ATOM 341 CA TYR A 26 5.165 17.333 5.251 1.00 0.00 C ATOM 342 C TYR A 26 4.548 17.914 3.984 1.00 0.00 C ATOM 343 O TYR A 26 4.702 19.099 3.690 1.00 0.00 O ATOM 344 CB TYR A 26 6.049 16.136 4.897 1.00 0.00 C ATOM 345 CG TYR A 26 7.240 15.970 5.815 1.00 0.00 C ATOM 346 CD1 TYR A 26 8.025 17.060 6.171 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.580 14.723 6.326 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.113 16.914 7.009 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.666 14.568 7.165 1.00 0.00 C ATOM 350 CZ TYR A 26 9.430 15.665 7.503 1.00 0.00 C ATOM 351 OH TYR A 26 10.514 15.515 8.337 1.00 0.00 O ATOM 0 H TYR A 26 3.888 15.947 6.171 1.00 0.00 H new ATOM 0 HA TYR A 26 5.777 18.103 5.721 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.447 15.228 4.929 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.403 16.247 3.872 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.780 18.039 5.786 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.985 13.861 6.063 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.712 17.772 7.276 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.916 13.592 7.555 1.00 0.00 H new ATOM 0 HH TYR A 26 10.599 14.574 8.597 1.00 0.00 H new ATOM 361 N GLY A 27 3.842 17.071 3.236 1.00 0.00 N ATOM 362 CA GLY A 27 3.209 17.518 2.009 1.00 0.00 C ATOM 363 C GLY A 27 3.692 16.749 0.795 1.00 0.00 C ATOM 364 O GLY A 27 4.012 15.564 0.887 1.00 0.00 O ATOM 0 H GLY A 27 3.697 16.086 3.458 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.128 17.407 2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.409 18.580 1.866 1.00 0.00 H new ATOM 368 N LYS A 28 3.744 17.425 -0.349 1.00 0.00 N ATOM 369 CA LYS A 28 4.190 16.799 -1.588 1.00 0.00 C ATOM 370 C LYS A 28 5.707 16.637 -1.600 1.00 0.00 C ATOM 371 O LYS A 28 6.371 16.994 -2.572 1.00 0.00 O ATOM 372 CB LYS A 28 3.748 17.633 -2.792 1.00 0.00 C ATOM 373 CG LYS A 28 2.377 17.252 -3.324 1.00 0.00 C ATOM 374 CD LYS A 28 2.381 15.858 -3.929 1.00 0.00 C ATOM 375 CE LYS A 28 1.359 15.732 -5.047 1.00 0.00 C ATOM 376 NZ LYS A 28 1.696 14.625 -5.985 1.00 0.00 N ATOM 0 H LYS A 28 3.483 18.406 -0.443 1.00 0.00 H new ATOM 0 HA LYS A 28 3.735 15.810 -1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.740 18.686 -2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.482 17.522 -3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.647 17.297 -2.516 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.064 17.975 -4.077 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.374 15.631 -4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.165 15.123 -3.153 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.372 15.557 -4.619 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.306 16.671 -5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.975 14.572 -6.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.627 14.804 -6.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.722 13.725 -5.465 1.00 0.00 H new ATOM 390 N ASP A 29 6.248 16.095 -0.514 1.00 0.00 N ATOM 391 CA ASP A 29 7.686 15.882 -0.400 1.00 0.00 C ATOM 392 C ASP A 29 7.994 14.431 -0.041 1.00 0.00 C ATOM 393 O ASP A 29 8.442 14.136 1.067 1.00 0.00 O ATOM 394 CB ASP A 29 8.280 16.818 0.653 1.00 0.00 C ATOM 395 CG ASP A 29 8.732 18.140 0.064 1.00 0.00 C ATOM 396 OD1 ASP A 29 7.876 19.032 -0.117 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.940 18.282 -0.216 1.00 0.00 O ATOM 0 H ASP A 29 5.712 15.795 0.300 1.00 0.00 H new ATOM 0 HA ASP A 29 8.139 16.102 -1.367 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.538 17.004 1.429 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.128 16.329 1.133 1.00 0.00 H new ATOM 402 N PHE A 30 7.749 13.528 -0.986 1.00 0.00 N ATOM 403 CA PHE A 30 7.999 12.109 -0.768 1.00 0.00 C ATOM 404 C PHE A 30 9.371 11.888 -0.138 1.00 0.00 C ATOM 405 O PHE A 30 9.561 10.963 0.652 1.00 0.00 O ATOM 406 CB PHE A 30 7.904 11.344 -2.092 1.00 0.00 C ATOM 407 CG PHE A 30 6.826 11.856 -3.003 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.550 12.097 -2.522 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.089 12.097 -4.342 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.555 12.568 -3.359 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.100 12.568 -5.184 1.00 0.00 C ATOM 412 CZ PHE A 30 4.831 12.804 -4.692 1.00 0.00 C ATOM 0 H PHE A 30 7.378 13.754 -1.909 1.00 0.00 H new ATOM 0 HA PHE A 30 7.240 11.733 -0.082 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.863 11.404 -2.607 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.721 10.290 -1.881 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.329 11.915 -1.481 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.079 11.914 -4.732 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.564 12.751 -2.971 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.319 12.751 -6.226 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.056 13.172 -5.348 1.00 0.00 H new ATOM 422 N ASN A 31 10.324 12.741 -0.494 1.00 0.00 N ATOM 423 CA ASN A 31 11.679 12.640 0.035 1.00 0.00 C ATOM 424 C ASN A 31 11.683 12.795 1.553 1.00 0.00 C ATOM 425 O ASN A 31 12.097 11.891 2.279 1.00 0.00 O ATOM 426 CB ASN A 31 12.579 13.703 -0.600 1.00 0.00 C ATOM 427 CG ASN A 31 14.025 13.254 -0.696 1.00 0.00 C ATOM 428 OD1 ASN A 31 14.853 13.609 0.143 1.00 0.00 O ATOM 429 ND2 ASN A 31 14.333 12.470 -1.722 1.00 0.00 N ATOM 0 H ASN A 31 10.183 13.511 -1.148 1.00 0.00 H new ATOM 0 HA ASN A 31 12.066 11.652 -0.213 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.208 13.941 -1.597 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.524 14.620 -0.013 1.00 0.00 H new ATOM 0 HD21 ASN A 31 15.290 12.136 -1.840 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.613 12.201 -2.393 1.00 0.00 H new ATOM 436 N ASP A 32 11.219 13.947 2.026 1.00 0.00 N ATOM 437 CA ASP A 32 11.167 14.221 3.457 1.00 0.00 C ATOM 438 C ASP A 32 10.524 13.060 4.209 1.00 0.00 C ATOM 439 O ASP A 32 10.971 12.688 5.295 1.00 0.00 O ATOM 440 CB ASP A 32 10.389 15.511 3.723 1.00 0.00 C ATOM 441 CG ASP A 32 11.136 16.744 3.256 1.00 0.00 C ATOM 442 OD1 ASP A 32 12.004 16.612 2.367 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.851 17.842 3.777 1.00 0.00 O ATOM 0 H ASP A 32 10.873 14.706 1.439 1.00 0.00 H new ATOM 0 HA ASP A 32 12.189 14.342 3.817 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.425 15.461 3.218 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.186 15.596 4.790 1.00 0.00 H new ATOM 448 N ILE A 33 9.474 12.492 3.626 1.00 0.00 N ATOM 449 CA ILE A 33 8.770 11.374 4.241 1.00 0.00 C ATOM 450 C ILE A 33 9.619 10.107 4.211 1.00 0.00 C ATOM 451 O ILE A 33 10.051 9.613 5.252 1.00 0.00 O ATOM 452 CB ILE A 33 7.429 11.097 3.538 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.583 12.371 3.485 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.676 9.984 4.251 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.562 12.372 2.368 1.00 0.00 C ATOM 0 H ILE A 33 9.092 12.788 2.728 1.00 0.00 H new ATOM 0 HA ILE A 33 8.576 11.654 5.276 1.00 0.00 H new ATOM 0 HB ILE A 33 7.632 10.775 2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.068 12.495 4.437 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.242 13.231 3.365 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.730 9.800 3.742 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.276 9.074 4.241 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.481 10.279 5.282 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.999 13.305 2.391 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.072 12.279 1.409 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.879 11.533 2.499 1.00 0.00 H new ATOM 467 N ARG A 34 9.854 9.588 3.011 1.00 0.00 N ATOM 468 CA ARG A 34 10.652 8.378 2.844 1.00 0.00 C ATOM 469 C ARG A 34 11.939 8.461 3.658 1.00 0.00 C ATOM 470 O ARG A 34 12.551 7.441 3.973 1.00 0.00 O ATOM 471 CB ARG A 34 10.981 8.159 1.367 1.00 0.00 C ATOM 472 CG ARG A 34 11.898 6.973 1.118 1.00 0.00 C ATOM 473 CD ARG A 34 12.464 6.993 -0.294 1.00 0.00 C ATOM 474 NE ARG A 34 13.126 5.737 -0.636 1.00 0.00 N ATOM 475 CZ ARG A 34 14.071 5.634 -1.563 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.465 6.706 -2.237 1.00 0.00 N ATOM 477 NH2 ARG A 34 14.626 4.455 -1.818 1.00 0.00 N ATOM 0 H ARG A 34 9.504 9.986 2.140 1.00 0.00 H new ATOM 0 HA ARG A 34 10.067 7.533 3.207 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.053 8.013 0.814 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.450 9.060 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.715 6.986 1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.347 6.046 1.277 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.660 7.184 -1.004 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.174 7.815 -0.388 1.00 0.00 H new ATOM 0 HE ARG A 34 12.847 4.893 -0.136 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.042 7.614 -2.044 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.191 6.623 -2.948 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.326 3.628 -1.302 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.352 4.376 -2.530 1.00 0.00 H new ATOM 491 N GLN A 35 12.345 9.681 3.993 1.00 0.00 N ATOM 492 CA GLN A 35 13.561 9.897 4.768 1.00 0.00 C ATOM 493 C GLN A 35 13.403 9.364 6.188 1.00 0.00 C ATOM 494 O GLN A 35 14.096 8.429 6.591 1.00 0.00 O ATOM 495 CB GLN A 35 13.911 11.385 4.806 1.00 0.00 C ATOM 496 CG GLN A 35 15.169 11.695 5.601 1.00 0.00 C ATOM 497 CD GLN A 35 15.602 13.142 5.469 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.520 13.460 4.713 1.00 0.00 O ATOM 499 NE2 GLN A 35 14.941 14.027 6.205 1.00 0.00 N ATOM 0 H GLN A 35 11.849 10.536 3.740 1.00 0.00 H new ATOM 0 HA GLN A 35 14.371 9.353 4.283 1.00 0.00 H new ATOM 0 HB2 GLN A 35 14.038 11.746 3.785 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.074 11.935 5.237 1.00 0.00 H new ATOM 0 HG2 GLN A 35 14.995 11.466 6.652 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.977 11.046 5.263 1.00 0.00 H new ATOM 0 HE21 GLN A 35 14.187 13.718 6.818 1.00 0.00 H new ATOM 0 HE22 GLN A 35 15.187 15.016 6.157 1.00 0.00 H new ATOM 508 N ASP A 36 12.487 9.963 6.941 1.00 0.00 N ATOM 509 CA ASP A 36 12.238 9.547 8.317 1.00 0.00 C ATOM 510 C ASP A 36 10.955 8.729 8.412 1.00 0.00 C ATOM 511 O ASP A 36 10.975 7.569 8.828 1.00 0.00 O ATOM 512 CB ASP A 36 12.148 10.768 9.233 1.00 0.00 C ATOM 513 CG ASP A 36 13.507 11.218 9.734 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.348 11.607 8.898 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.728 11.179 10.962 1.00 0.00 O ATOM 0 H ASP A 36 11.905 10.738 6.622 1.00 0.00 H new ATOM 0 HA ASP A 36 13.071 8.922 8.639 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.673 11.588 8.695 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.510 10.533 10.085 1.00 0.00 H new ATOM 520 N PHE A 37 9.840 9.339 8.026 1.00 0.00 N ATOM 521 CA PHE A 37 8.546 8.667 8.070 1.00 0.00 C ATOM 522 C PHE A 37 8.687 7.191 7.713 1.00 0.00 C ATOM 523 O PHE A 37 8.404 6.312 8.529 1.00 0.00 O ATOM 524 CB PHE A 37 7.564 9.344 7.112 1.00 0.00 C ATOM 525 CG PHE A 37 6.792 10.470 7.741 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.446 11.594 8.218 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.413 10.403 7.853 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.740 12.631 8.796 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.700 11.437 8.431 1.00 0.00 C ATOM 530 CZ PHE A 37 5.365 12.553 8.904 1.00 0.00 C ATOM 0 H PHE A 37 9.806 10.298 7.679 1.00 0.00 H new ATOM 0 HA PHE A 37 8.160 8.741 9.087 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.113 9.727 6.252 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.863 8.599 6.736 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.521 11.660 8.137 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.889 9.533 7.485 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.262 13.502 9.163 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.625 11.373 8.513 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.811 13.362 9.357 1.00 0.00 H new ATOM 540 N LEU A 38 9.126 6.924 6.489 1.00 0.00 N ATOM 541 CA LEU A 38 9.305 5.554 6.020 1.00 0.00 C ATOM 542 C LEU A 38 10.636 5.396 5.292 1.00 0.00 C ATOM 543 O LEU A 38 10.746 5.633 4.089 1.00 0.00 O ATOM 544 CB LEU A 38 8.154 5.155 5.095 1.00 0.00 C ATOM 545 CG LEU A 38 6.749 5.517 5.577 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.793 5.628 4.401 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.247 4.486 6.579 1.00 0.00 C ATOM 0 H LEU A 38 9.365 7.639 5.802 1.00 0.00 H new ATOM 0 HA LEU A 38 9.308 4.897 6.890 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.315 5.624 4.124 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.196 4.077 4.939 1.00 0.00 H new ATOM 0 HG LEU A 38 6.795 6.486 6.074 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.798 5.886 4.764 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.143 6.403 3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.751 4.674 3.875 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.246 4.759 6.912 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.217 3.504 6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.919 4.456 7.437 1.00 0.00 H new ATOM 559 N PRO A 39 11.673 4.985 6.037 1.00 0.00 N ATOM 560 CA PRO A 39 13.015 4.783 5.483 1.00 0.00 C ATOM 561 C PRO A 39 13.082 3.580 4.549 1.00 0.00 C ATOM 562 O PRO A 39 13.658 3.657 3.463 1.00 0.00 O ATOM 563 CB PRO A 39 13.879 4.545 6.723 1.00 0.00 C ATOM 564 CG PRO A 39 12.935 4.016 7.747 1.00 0.00 C ATOM 565 CD PRO A 39 11.615 4.684 7.478 1.00 0.00 C ATOM 0 HA PRO A 39 13.337 5.631 4.878 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.679 3.834 6.517 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.351 5.468 7.059 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.846 2.932 7.673 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.287 4.239 8.754 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.777 4.030 7.719 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.494 5.589 8.073 1.00 0.00 H new ATOM 573 N TRP A 40 12.489 2.471 4.977 1.00 0.00 N ATOM 574 CA TRP A 40 12.481 1.252 4.177 1.00 0.00 C ATOM 575 C TRP A 40 11.734 1.466 2.865 1.00 0.00 C ATOM 576 O TRP A 40 12.224 1.104 1.794 1.00 0.00 O ATOM 577 CB TRP A 40 11.840 0.107 4.962 1.00 0.00 C ATOM 578 CG TRP A 40 10.447 0.409 5.423 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.294 0.249 4.708 1.00 0.00 C ATOM 580 CD2 TRP A 40 10.059 0.926 6.701 1.00 0.00 C ATOM 581 NE1 TRP A 40 8.214 0.636 5.464 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.657 1.054 6.691 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.760 1.292 7.853 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.945 1.532 7.788 1.00 0.00 C ATOM 585 CZ3 TRP A 40 10.053 1.767 8.941 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.657 1.884 8.903 1.00 0.00 C ATOM 0 H TRP A 40 12.008 2.391 5.873 1.00 0.00 H new ATOM 0 HA TRP A 40 13.514 0.992 3.946 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.823 -0.787 4.338 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.460 -0.121 5.829 1.00 0.00 H new ATOM 0 HD1 TRP A 40 9.239 -0.127 3.697 1.00 0.00 H new ATOM 0 HE1 TRP A 40 7.240 0.615 5.161 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.836 1.205 7.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.869 1.622 7.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.585 2.053 9.836 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.133 2.259 9.770 1.00 0.00 H new ATOM 597 N LYS A 41 10.547 2.054 2.954 1.00 0.00 N ATOM 598 CA LYS A 41 9.732 2.318 1.775 1.00 0.00 C ATOM 599 C LYS A 41 10.523 3.104 0.732 1.00 0.00 C ATOM 600 O LYS A 41 11.486 3.796 1.062 1.00 0.00 O ATOM 601 CB LYS A 41 8.470 3.093 2.163 1.00 0.00 C ATOM 602 CG LYS A 41 7.355 2.209 2.694 1.00 0.00 C ATOM 603 CD LYS A 41 6.631 1.488 1.569 1.00 0.00 C ATOM 604 CE LYS A 41 5.843 0.295 2.088 1.00 0.00 C ATOM 605 NZ LYS A 41 4.859 -0.197 1.086 1.00 0.00 N ATOM 0 H LYS A 41 10.127 2.358 3.833 1.00 0.00 H new ATOM 0 HA LYS A 41 9.443 1.360 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.727 3.834 2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.107 3.639 1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.769 1.478 3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.644 2.816 3.255 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.956 2.181 1.067 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.354 1.152 0.826 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.531 -0.510 2.347 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.321 0.575 3.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.342 -1.010 1.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.187 0.563 0.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.359 -0.488 0.222 1.00 0.00 H new ATOM 619 N SER A 42 10.107 2.992 -0.525 1.00 0.00 N ATOM 620 CA SER A 42 10.778 3.690 -1.616 1.00 0.00 C ATOM 621 C SER A 42 10.122 5.042 -1.880 1.00 0.00 C ATOM 622 O SER A 42 9.034 5.327 -1.378 1.00 0.00 O ATOM 623 CB SER A 42 10.749 2.840 -2.888 1.00 0.00 C ATOM 624 OG SER A 42 11.887 1.997 -2.963 1.00 0.00 O ATOM 0 H SER A 42 9.309 2.425 -0.813 1.00 0.00 H new ATOM 0 HA SER A 42 11.814 3.859 -1.324 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.842 2.235 -2.905 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.715 3.489 -3.763 1.00 0.00 H new ATOM 0 HG SER A 42 11.845 1.463 -3.783 1.00 0.00 H new ATOM 630 N LEU A 43 10.792 5.872 -2.673 1.00 0.00 N ATOM 631 CA LEU A 43 10.276 7.196 -3.004 1.00 0.00 C ATOM 632 C LEU A 43 8.978 7.089 -3.800 1.00 0.00 C ATOM 633 O LEU A 43 7.928 7.561 -3.362 1.00 0.00 O ATOM 634 CB LEU A 43 11.314 7.984 -3.805 1.00 0.00 C ATOM 635 CG LEU A 43 11.215 9.507 -3.717 1.00 0.00 C ATOM 636 CD1 LEU A 43 9.989 10.006 -4.468 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.171 9.956 -2.264 1.00 0.00 C ATOM 0 H LEU A 43 11.693 5.652 -3.098 1.00 0.00 H new ATOM 0 HA LEU A 43 10.069 7.723 -2.072 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.307 7.684 -3.469 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.231 7.695 -4.853 1.00 0.00 H new ATOM 0 HG LEU A 43 12.102 9.937 -4.182 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.935 11.092 -4.395 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.062 9.716 -5.516 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.092 9.567 -4.032 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.101 11.043 -2.221 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.303 9.516 -1.773 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.078 9.631 -1.755 1.00 0.00 H new ATOM 649 N THR A 44 9.056 6.467 -4.971 1.00 0.00 N ATOM 650 CA THR A 44 7.889 6.297 -5.827 1.00 0.00 C ATOM 651 C THR A 44 6.864 5.371 -5.183 1.00 0.00 C ATOM 652 O THR A 44 5.677 5.689 -5.120 1.00 0.00 O ATOM 653 CB THR A 44 8.280 5.732 -7.205 1.00 0.00 C ATOM 654 OG1 THR A 44 9.523 6.302 -7.635 1.00 0.00 O ATOM 655 CG2 THR A 44 7.201 6.025 -8.236 1.00 0.00 C ATOM 0 H THR A 44 9.917 6.072 -5.349 1.00 0.00 H new ATOM 0 HA THR A 44 7.449 7.285 -5.960 1.00 0.00 H new ATOM 0 HB THR A 44 8.389 4.651 -7.111 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.765 5.936 -8.511 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.500 5.616 -9.201 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.263 5.566 -7.922 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.066 7.103 -8.325 1.00 0.00 H new ATOM 663 N SER A 45 7.331 4.222 -4.704 1.00 0.00 N ATOM 664 CA SER A 45 6.454 3.247 -4.067 1.00 0.00 C ATOM 665 C SER A 45 5.417 3.941 -3.188 1.00 0.00 C ATOM 666 O SER A 45 4.242 3.576 -3.190 1.00 0.00 O ATOM 667 CB SER A 45 7.273 2.264 -3.228 1.00 0.00 C ATOM 668 OG SER A 45 8.063 1.425 -4.053 1.00 0.00 O ATOM 0 H SER A 45 8.311 3.944 -4.745 1.00 0.00 H new ATOM 0 HA SER A 45 5.932 2.698 -4.851 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.916 2.815 -2.542 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.604 1.655 -2.619 1.00 0.00 H new ATOM 0 HG SER A 45 8.492 0.736 -3.504 1.00 0.00 H new ATOM 674 N ILE A 46 5.863 4.944 -2.438 1.00 0.00 N ATOM 675 CA ILE A 46 4.976 5.689 -1.555 1.00 0.00 C ATOM 676 C ILE A 46 3.978 6.521 -2.354 1.00 0.00 C ATOM 677 O ILE A 46 2.823 6.674 -1.955 1.00 0.00 O ATOM 678 CB ILE A 46 5.767 6.620 -0.615 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.593 5.796 0.374 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.821 7.554 0.124 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.736 6.569 0.995 1.00 0.00 C ATOM 0 H ILE A 46 6.833 5.259 -2.425 1.00 0.00 H new ATOM 0 HA ILE A 46 4.437 4.955 -0.956 1.00 0.00 H new ATOM 0 HB ILE A 46 6.448 7.225 -1.213 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.939 5.431 1.166 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.992 4.921 -0.139 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.394 8.205 0.784 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.272 8.160 -0.596 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.118 6.967 0.715 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.279 5.924 1.686 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.412 6.912 0.211 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.342 7.429 1.536 1.00 0.00 H new ATOM 693 N ILE A 47 4.431 7.055 -3.483 1.00 0.00 N ATOM 694 CA ILE A 47 3.578 7.868 -4.340 1.00 0.00 C ATOM 695 C ILE A 47 2.422 7.048 -4.903 1.00 0.00 C ATOM 696 O ILE A 47 1.260 7.431 -4.782 1.00 0.00 O ATOM 697 CB ILE A 47 4.373 8.483 -5.507 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.510 9.356 -4.973 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.453 9.294 -6.405 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.584 9.643 -5.999 1.00 0.00 C ATOM 0 H ILE A 47 5.385 6.939 -3.826 1.00 0.00 H new ATOM 0 HA ILE A 47 3.182 8.671 -3.719 1.00 0.00 H new ATOM 0 HB ILE A 47 4.806 7.676 -6.098 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.097 10.300 -4.618 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.963 8.863 -4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.030 9.722 -7.225 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.675 8.646 -6.808 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.994 10.096 -5.827 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.358 10.267 -5.551 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.025 8.705 -6.337 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.145 10.164 -6.849 1.00 0.00 H new ATOM 712 N GLU A 48 2.752 5.917 -5.518 1.00 0.00 N ATOM 713 CA GLU A 48 1.741 5.041 -6.100 1.00 0.00 C ATOM 714 C GLU A 48 0.462 5.058 -5.266 1.00 0.00 C ATOM 715 O GLU A 48 -0.622 5.336 -5.778 1.00 0.00 O ATOM 716 CB GLU A 48 2.273 3.611 -6.208 1.00 0.00 C ATOM 717 CG GLU A 48 3.035 3.341 -7.495 1.00 0.00 C ATOM 718 CD GLU A 48 3.447 1.889 -7.635 1.00 0.00 C ATOM 719 OE1 GLU A 48 4.538 1.531 -7.143 1.00 0.00 O ATOM 720 OE2 GLU A 48 2.679 1.109 -8.237 1.00 0.00 O ATOM 0 H GLU A 48 3.711 5.586 -5.626 1.00 0.00 H new ATOM 0 HA GLU A 48 1.509 5.410 -7.099 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.927 3.411 -5.359 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.437 2.915 -6.138 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.415 3.622 -8.346 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.924 3.972 -7.526 1.00 0.00 H new ATOM 727 N TYR A 49 0.598 4.757 -3.980 1.00 0.00 N ATOM 728 CA TYR A 49 -0.545 4.734 -3.075 1.00 0.00 C ATOM 729 C TYR A 49 -1.390 5.994 -3.233 1.00 0.00 C ATOM 730 O TYR A 49 -2.606 5.921 -3.418 1.00 0.00 O ATOM 731 CB TYR A 49 -0.072 4.603 -1.626 1.00 0.00 C ATOM 732 CG TYR A 49 -1.122 4.039 -0.696 1.00 0.00 C ATOM 733 CD1 TYR A 49 -1.485 2.699 -0.755 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.752 4.847 0.244 1.00 0.00 C ATOM 735 CE1 TYR A 49 -2.445 2.181 0.093 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.711 4.336 1.096 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.055 3.002 1.017 1.00 0.00 C ATOM 738 OH TYR A 49 -4.011 2.490 1.864 1.00 0.00 O ATOM 0 H TYR A 49 1.489 4.525 -3.540 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.160 3.871 -3.329 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.809 3.962 -1.597 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.235 5.584 -1.262 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.009 2.051 -1.476 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -1.487 5.892 0.309 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -2.716 1.137 0.032 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.190 4.978 1.821 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.340 3.200 2.453 1.00 0.00 H new ATOM 748 N TYR A 50 -0.738 7.149 -3.161 1.00 0.00 N ATOM 749 CA TYR A 50 -1.429 8.427 -3.295 1.00 0.00 C ATOM 750 C TYR A 50 -2.586 8.320 -4.283 1.00 0.00 C ATOM 751 O TYR A 50 -3.712 8.717 -3.984 1.00 0.00 O ATOM 752 CB TYR A 50 -0.453 9.513 -3.751 1.00 0.00 C ATOM 753 CG TYR A 50 -1.097 10.869 -3.931 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.402 11.665 -2.835 1.00 0.00 C ATOM 755 CD2 TYR A 50 -1.402 11.353 -5.197 1.00 0.00 C ATOM 756 CE1 TYR A 50 -1.991 12.905 -2.994 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.989 12.592 -5.366 1.00 0.00 C ATOM 758 CZ TYR A 50 -2.282 13.364 -4.262 1.00 0.00 C ATOM 759 OH TYR A 50 -2.869 14.597 -4.426 1.00 0.00 O ATOM 0 H TYR A 50 0.268 7.227 -3.011 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.832 8.697 -2.319 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.352 9.596 -3.021 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.002 9.208 -4.693 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.175 11.309 -1.841 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -1.176 10.750 -6.064 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.222 13.511 -2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -2.217 12.954 -6.358 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.006 14.770 -5.381 1.00 0.00 H new