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+ 180:sc= 0 (180deg=0) 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= -0.0111 X(o=-0.011,f=-0.39) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -138:sc= 0 (180deg=-1.24!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.673 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 1.177 -2.159 4.928 1.00 0.00 N ATOM 138 CA SER A 12 0.577 -2.553 6.197 1.00 0.00 C ATOM 139 C SER A 12 -0.407 -1.494 6.686 1.00 0.00 C ATOM 140 O SER A 12 -0.199 -0.298 6.481 1.00 0.00 O ATOM 141 CB SER A 12 1.664 -2.781 7.250 1.00 0.00 C ATOM 142 OG SER A 12 1.096 -3.096 8.510 1.00 0.00 O ATOM 0 HA SER A 12 0.032 -3.484 6.039 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.320 -3.591 6.931 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.281 -1.887 7.339 1.00 0.00 H new ATOM 0 HG SER A 12 1.811 -3.239 9.165 1.00 0.00 H new ATOM 148 N ALA A 13 -1.478 -1.942 7.332 1.00 0.00 N ATOM 149 CA ALA A 13 -2.492 -1.034 7.852 1.00 0.00 C ATOM 150 C ALA A 13 -1.854 0.143 8.581 1.00 0.00 C ATOM 151 O ALA A 13 -2.113 1.301 8.256 1.00 0.00 O ATOM 152 CB ALA A 13 -3.442 -1.779 8.778 1.00 0.00 C ATOM 0 H ALA A 13 -1.666 -2.929 7.508 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.059 -0.640 7.008 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.194 -1.089 9.159 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.932 -2.582 8.227 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.881 -2.201 9.612 1.00 0.00 H new ATOM 158 N SER A 14 -1.018 -0.162 9.570 1.00 0.00 N ATOM 159 CA SER A 14 -0.346 0.872 10.349 1.00 0.00 C ATOM 160 C SER A 14 0.298 1.909 9.433 1.00 0.00 C ATOM 161 O SER A 14 -0.054 3.087 9.470 1.00 0.00 O ATOM 162 CB SER A 14 0.715 0.246 11.256 1.00 0.00 C ATOM 163 OG SER A 14 1.598 1.233 11.762 1.00 0.00 O ATOM 0 H SER A 14 -0.790 -1.116 9.850 1.00 0.00 H new ATOM 0 HA SER A 14 -1.092 1.372 10.966 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.231 -0.273 12.084 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.280 -0.501 10.699 1.00 0.00 H new ATOM 0 HG SER A 14 2.266 0.809 12.340 1.00 0.00 H new ATOM 169 N GLU A 15 1.243 1.460 8.614 1.00 0.00 N ATOM 170 CA GLU A 15 1.938 2.349 7.690 1.00 0.00 C ATOM 171 C GLU A 15 0.945 3.216 6.920 1.00 0.00 C ATOM 172 O GLU A 15 1.129 4.426 6.796 1.00 0.00 O ATOM 173 CB GLU A 15 2.790 1.539 6.711 1.00 0.00 C ATOM 174 CG GLU A 15 3.853 0.689 7.387 1.00 0.00 C ATOM 175 CD GLU A 15 4.483 1.384 8.579 1.00 0.00 C ATOM 176 OE1 GLU A 15 4.739 2.602 8.489 1.00 0.00 O ATOM 177 OE2 GLU A 15 4.719 0.708 9.603 1.00 0.00 O ATOM 0 H GLU A 15 1.545 0.487 8.571 1.00 0.00 H new ATOM 0 HA GLU A 15 2.589 3.001 8.273 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.138 0.892 6.125 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.273 2.222 6.012 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.408 -0.252 7.712 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.629 0.441 6.663 1.00 0.00 H new ATOM 184 N ALA A 16 -0.106 2.587 6.404 1.00 0.00 N ATOM 185 CA ALA A 16 -1.127 3.301 5.649 1.00 0.00 C ATOM 186 C ALA A 16 -1.457 4.639 6.299 1.00 0.00 C ATOM 187 O ALA A 16 -1.523 5.668 5.625 1.00 0.00 O ATOM 188 CB ALA A 16 -2.383 2.449 5.524 1.00 0.00 C ATOM 0 H ALA A 16 -0.272 1.585 6.495 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.734 3.499 4.652 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.138 2.995 4.958 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.143 1.520 5.007 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.769 2.222 6.518 1.00 0.00 H new ATOM 194 N CYS A 17 -1.664 4.619 7.611 1.00 0.00 N ATOM 195 CA CYS A 17 -1.989 5.833 8.352 1.00 0.00 C ATOM 196 C CYS A 17 -0.883 6.873 8.203 1.00 0.00 C ATOM 197 O CYS A 17 -1.144 8.027 7.861 1.00 0.00 O ATOM 198 CB CYS A 17 -2.205 5.509 9.832 1.00 0.00 C ATOM 199 SG CYS A 17 -2.726 6.926 10.828 1.00 0.00 S ATOM 0 H CYS A 17 -1.613 3.776 8.183 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.909 6.246 7.939 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.956 4.724 9.915 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.279 5.109 10.245 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.885 6.553 12.063 1.00 0.00 H new ATOM 205 N LEU A 18 0.352 6.458 8.464 1.00 0.00 N ATOM 206 CA LEU A 18 1.498 7.355 8.361 1.00 0.00 C ATOM 207 C LEU A 18 1.458 8.141 7.055 1.00 0.00 C ATOM 208 O LEU A 18 1.834 9.312 7.011 1.00 0.00 O ATOM 209 CB LEU A 18 2.801 6.559 8.452 1.00 0.00 C ATOM 210 CG LEU A 18 3.373 6.367 9.857 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.431 5.273 9.857 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.953 7.672 10.381 1.00 0.00 C ATOM 0 H LEU A 18 0.585 5.507 8.748 1.00 0.00 H new ATOM 0 HA LEU A 18 1.452 8.062 9.189 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.634 5.576 8.012 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.552 7.059 7.841 1.00 0.00 H new ATOM 0 HG LEU A 18 2.563 6.062 10.519 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.827 5.150 10.865 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.985 4.335 9.526 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.240 5.549 9.180 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.355 7.515 11.382 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.750 8.008 9.718 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.170 8.429 10.419 1.00 0.00 H new ATOM 224 N PHE A 19 0.998 7.489 5.992 1.00 0.00 N ATOM 225 CA PHE A 19 0.907 8.127 4.684 1.00 0.00 C ATOM 226 C PHE A 19 -0.016 9.342 4.734 1.00 0.00 C ATOM 227 O PHE A 19 0.393 10.459 4.418 1.00 0.00 O ATOM 228 CB PHE A 19 0.401 7.131 3.640 1.00 0.00 C ATOM 229 CG PHE A 19 0.252 7.723 2.267 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.354 8.221 1.590 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.989 7.782 1.655 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.220 8.766 0.328 1.00 0.00 C ATOM 233 CE2 PHE A 19 -1.129 8.326 0.392 1.00 0.00 C ATOM 234 CZ PHE A 19 -0.023 8.819 -0.272 1.00 0.00 C ATOM 0 H PHE A 19 0.683 6.519 6.011 1.00 0.00 H new ATOM 0 HA PHE A 19 1.905 8.462 4.402 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.090 6.288 3.590 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.562 6.737 3.963 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.328 8.182 2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.857 7.399 2.170 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.087 9.150 -0.189 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.102 8.365 -0.075 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.130 9.245 -1.259 1.00 0.00 H new ATOM 244 N GLU A 20 -1.263 9.113 5.133 1.00 0.00 N ATOM 245 CA GLU A 20 -2.245 10.188 5.222 1.00 0.00 C ATOM 246 C GLU A 20 -1.655 11.407 5.926 1.00 0.00 C ATOM 247 O GLU A 20 -1.649 12.509 5.379 1.00 0.00 O ATOM 248 CB GLU A 20 -3.491 9.709 5.969 1.00 0.00 C ATOM 249 CG GLU A 20 -4.536 9.074 5.066 1.00 0.00 C ATOM 250 CD GLU A 20 -5.839 8.794 5.787 1.00 0.00 C ATOM 251 OE1 GLU A 20 -5.790 8.365 6.958 1.00 0.00 O ATOM 252 OE2 GLU A 20 -6.910 9.005 5.180 1.00 0.00 O ATOM 0 H GLU A 20 -1.617 8.194 5.399 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.525 10.475 4.208 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.193 8.987 6.729 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.939 10.555 6.490 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.728 9.734 4.220 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.142 8.142 4.661 1.00 0.00 H new ATOM 259 N GLU A 21 -1.160 11.198 7.142 1.00 0.00 N ATOM 260 CA GLU A 21 -0.569 12.280 7.921 1.00 0.00 C ATOM 261 C GLU A 21 0.673 12.834 7.229 1.00 0.00 C ATOM 262 O GLU A 21 0.899 14.043 7.209 1.00 0.00 O ATOM 263 CB GLU A 21 -0.206 11.790 9.325 1.00 0.00 C ATOM 264 CG GLU A 21 0.790 10.643 9.330 1.00 0.00 C ATOM 265 CD GLU A 21 0.983 10.044 10.709 1.00 0.00 C ATOM 266 OE1 GLU A 21 0.090 9.297 11.162 1.00 0.00 O ATOM 267 OE2 GLU A 21 2.026 10.323 11.338 1.00 0.00 O ATOM 0 H GLU A 21 -1.156 10.291 7.608 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.307 13.078 8.001 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.207 12.622 9.895 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.115 11.473 9.837 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.448 9.867 8.645 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.750 10.998 8.955 1.00 0.00 H new ATOM 274 N ALA A 22 1.475 11.939 6.660 1.00 0.00 N ATOM 275 CA ALA A 22 2.693 12.337 5.965 1.00 0.00 C ATOM 276 C ALA A 22 2.412 13.446 4.956 1.00 0.00 C ATOM 277 O ALA A 22 3.151 14.428 4.875 1.00 0.00 O ATOM 278 CB ALA A 22 3.322 11.138 5.272 1.00 0.00 C ATOM 0 H ALA A 22 1.303 10.934 6.667 1.00 0.00 H new ATOM 0 HA ALA A 22 3.394 12.723 6.705 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.231 11.451 4.757 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.568 10.377 6.013 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.619 10.726 4.548 1.00 0.00 H new ATOM 284 N LEU A 23 1.340 13.283 4.188 1.00 0.00 N ATOM 285 CA LEU A 23 0.961 14.270 3.184 1.00 0.00 C ATOM 286 C LEU A 23 0.505 15.569 3.841 1.00 0.00 C ATOM 287 O LEU A 23 0.825 16.659 3.369 1.00 0.00 O ATOM 288 CB LEU A 23 -0.153 13.718 2.293 1.00 0.00 C ATOM 289 CG LEU A 23 -0.179 14.234 0.853 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.094 13.839 0.122 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.403 13.706 0.120 1.00 0.00 C ATOM 0 H LEU A 23 0.718 12.476 4.242 1.00 0.00 H new ATOM 0 HA LEU A 23 1.837 14.483 2.571 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.065 12.632 2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.111 13.950 2.758 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.236 15.322 0.878 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.058 14.214 -0.901 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.956 14.266 0.635 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.183 12.753 0.107 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.405 14.083 -0.903 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.376 12.616 0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.306 14.040 0.632 1.00 0.00 H new ATOM 303 N GLU A 24 -0.243 15.444 4.933 1.00 0.00 N ATOM 304 CA GLU A 24 -0.741 16.607 5.655 1.00 0.00 C ATOM 305 C GLU A 24 0.410 17.403 6.264 1.00 0.00 C ATOM 306 O GLU A 24 0.389 18.635 6.280 1.00 0.00 O ATOM 307 CB GLU A 24 -1.714 16.176 6.754 1.00 0.00 C ATOM 308 CG GLU A 24 -3.069 15.734 6.228 1.00 0.00 C ATOM 309 CD GLU A 24 -4.030 15.354 7.338 1.00 0.00 C ATOM 310 OE1 GLU A 24 -4.180 16.148 8.290 1.00 0.00 O ATOM 311 OE2 GLU A 24 -4.632 14.262 7.254 1.00 0.00 O ATOM 0 H GLU A 24 -0.517 14.548 5.336 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.267 17.245 4.945 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.269 15.358 7.321 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.856 17.005 7.448 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.504 16.538 5.635 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.935 14.882 5.561 1.00 0.00 H new ATOM 318 N LYS A 25 1.415 16.692 6.764 1.00 0.00 N ATOM 319 CA LYS A 25 2.575 17.329 7.375 1.00 0.00 C ATOM 320 C LYS A 25 3.595 17.733 6.313 1.00 0.00 C ATOM 321 O LYS A 25 3.881 18.917 6.133 1.00 0.00 O ATOM 322 CB LYS A 25 3.227 16.386 8.389 1.00 0.00 C ATOM 323 CG LYS A 25 4.144 17.091 9.373 1.00 0.00 C ATOM 324 CD LYS A 25 5.266 16.179 9.841 1.00 0.00 C ATOM 325 CE LYS A 25 4.822 15.298 10.998 1.00 0.00 C ATOM 326 NZ LYS A 25 4.854 16.028 12.295 1.00 0.00 N ATOM 0 H LYS A 25 1.449 15.673 6.758 1.00 0.00 H new ATOM 0 HA LYS A 25 2.235 18.227 7.890 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.446 15.865 8.943 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.798 15.628 7.853 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.567 17.980 8.905 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.566 17.429 10.233 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.597 15.553 9.012 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.121 16.781 10.148 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.812 14.935 10.811 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.469 14.423 11.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.545 15.393 13.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.823 16.353 12.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.217 16.848 12.247 1.00 0.00 H new ATOM 340 N TYR A 26 4.136 16.743 5.613 1.00 0.00 N ATOM 341 CA TYR A 26 5.124 16.996 4.571 1.00 0.00 C ATOM 342 C TYR A 26 4.445 17.372 3.257 1.00 0.00 C ATOM 343 O TYR A 26 4.597 18.489 2.764 1.00 0.00 O ATOM 344 CB TYR A 26 6.007 15.765 4.366 1.00 0.00 C ATOM 345 CG TYR A 26 7.201 15.715 5.293 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.989 16.839 5.503 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.540 14.544 5.959 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.081 16.798 6.348 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.630 14.494 6.807 1.00 0.00 C ATOM 350 CZ TYR A 26 9.397 15.624 6.998 1.00 0.00 C ATOM 351 OH TYR A 26 10.484 15.579 7.842 1.00 0.00 O ATOM 0 H TYR A 26 3.907 15.758 5.748 1.00 0.00 H new ATOM 0 HA TYR A 26 5.746 17.832 4.891 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.405 14.868 4.513 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.358 15.748 3.334 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.744 17.761 4.997 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.941 13.657 5.812 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.684 17.681 6.499 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.880 13.575 7.317 1.00 0.00 H new ATOM 0 HH TYR A 26 10.567 14.679 8.221 1.00 0.00 H new ATOM 361 N GLY A 27 3.695 16.429 2.695 1.00 0.00 N ATOM 362 CA GLY A 27 3.002 16.680 1.444 1.00 0.00 C ATOM 363 C GLY A 27 3.694 16.036 0.259 1.00 0.00 C ATOM 364 O GLY A 27 4.486 15.107 0.423 1.00 0.00 O ATOM 0 H GLY A 27 3.555 15.496 3.083 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.982 16.302 1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.933 17.755 1.280 1.00 0.00 H new ATOM 368 N LYS A 28 3.397 16.530 -0.937 1.00 0.00 N ATOM 369 CA LYS A 28 3.995 15.997 -2.155 1.00 0.00 C ATOM 370 C LYS A 28 5.444 15.586 -1.915 1.00 0.00 C ATOM 371 O LYS A 28 5.949 14.658 -2.547 1.00 0.00 O ATOM 372 CB LYS A 28 3.928 17.037 -3.278 1.00 0.00 C ATOM 373 CG LYS A 28 2.657 16.957 -4.104 1.00 0.00 C ATOM 374 CD LYS A 28 2.890 17.427 -5.531 1.00 0.00 C ATOM 375 CE LYS A 28 3.659 16.393 -6.340 1.00 0.00 C ATOM 376 NZ LYS A 28 4.127 16.944 -7.642 1.00 0.00 N ATOM 0 H LYS A 28 2.745 17.300 -1.089 1.00 0.00 H new ATOM 0 HA LYS A 28 3.429 15.114 -2.451 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.008 18.034 -2.844 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.788 16.906 -3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.292 15.930 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.882 17.567 -3.641 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.932 17.626 -6.011 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.443 18.366 -5.520 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.516 16.045 -5.764 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.023 15.526 -6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.646 16.209 -8.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.308 17.253 -8.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.754 17.755 -7.470 1.00 0.00 H new ATOM 390 N ASP A 29 6.107 16.280 -0.997 1.00 0.00 N ATOM 391 CA ASP A 29 7.497 15.985 -0.672 1.00 0.00 C ATOM 392 C ASP A 29 7.648 14.547 -0.186 1.00 0.00 C ATOM 393 O ASP A 29 7.582 14.275 1.013 1.00 0.00 O ATOM 394 CB ASP A 29 8.009 16.953 0.396 1.00 0.00 C ATOM 395 CG ASP A 29 8.376 18.307 -0.178 1.00 0.00 C ATOM 396 OD1 ASP A 29 9.082 18.344 -1.207 1.00 0.00 O ATOM 397 OD2 ASP A 29 7.959 19.331 0.403 1.00 0.00 O ATOM 0 H ASP A 29 5.704 17.051 -0.465 1.00 0.00 H new ATOM 0 HA ASP A 29 8.090 16.108 -1.578 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.244 17.082 1.162 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.882 16.521 0.886 1.00 0.00 H new ATOM 402 N PHE A 30 7.850 13.629 -1.126 1.00 0.00 N ATOM 403 CA PHE A 30 8.008 12.218 -0.794 1.00 0.00 C ATOM 404 C PHE A 30 9.359 11.962 -0.132 1.00 0.00 C ATOM 405 O PHE A 30 9.471 11.139 0.775 1.00 0.00 O ATOM 406 CB PHE A 30 7.875 11.358 -2.053 1.00 0.00 C ATOM 407 CG PHE A 30 6.836 11.861 -3.015 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.546 12.127 -2.585 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.151 12.068 -4.348 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.588 12.589 -3.469 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.197 12.530 -5.236 1.00 0.00 C ATOM 412 CZ PHE A 30 4.915 12.792 -4.795 1.00 0.00 C ATOM 0 H PHE A 30 7.908 13.837 -2.123 1.00 0.00 H new ATOM 0 HA PHE A 30 7.221 11.946 -0.091 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.839 11.318 -2.560 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.626 10.338 -1.762 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.286 11.972 -1.548 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.153 11.866 -4.698 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.585 12.791 -3.123 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.454 12.686 -6.273 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.169 13.155 -5.486 1.00 0.00 H new ATOM 422 N ASN A 31 10.381 12.676 -0.591 1.00 0.00 N ATOM 423 CA ASN A 31 11.725 12.527 -0.045 1.00 0.00 C ATOM 424 C ASN A 31 11.702 12.587 1.480 1.00 0.00 C ATOM 425 O ASN A 31 12.019 11.607 2.154 1.00 0.00 O ATOM 426 CB ASN A 31 12.646 13.618 -0.595 1.00 0.00 C ATOM 427 CG ASN A 31 13.117 13.319 -2.005 1.00 0.00 C ATOM 428 OD1 ASN A 31 13.567 12.212 -2.300 1.00 0.00 O ATOM 429 ND2 ASN A 31 13.014 14.309 -2.885 1.00 0.00 N ATOM 0 H ASN A 31 10.304 13.364 -1.340 1.00 0.00 H new ATOM 0 HA ASN A 31 12.107 11.552 -0.348 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.120 14.573 -0.585 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.511 13.724 0.060 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.314 14.167 -3.849 1.00 0.00 H new ATOM 0 HD22 ASN A 31 12.635 15.211 -2.596 1.00 0.00 H new ATOM 436 N ASP A 32 11.322 13.742 2.015 1.00 0.00 N ATOM 437 CA ASP A 32 11.256 13.929 3.460 1.00 0.00 C ATOM 438 C ASP A 32 10.576 12.740 4.131 1.00 0.00 C ATOM 439 O ASP A 32 11.102 12.170 5.087 1.00 0.00 O ATOM 440 CB ASP A 32 10.503 15.219 3.794 1.00 0.00 C ATOM 441 CG ASP A 32 11.150 16.443 3.176 1.00 0.00 C ATOM 442 OD1 ASP A 32 12.352 16.669 3.427 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.455 17.175 2.441 1.00 0.00 O ATOM 0 H ASP A 32 11.055 14.562 1.471 1.00 0.00 H new ATOM 0 HA ASP A 32 12.275 14.003 3.840 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.475 15.138 3.441 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.460 15.342 4.876 1.00 0.00 H new ATOM 448 N ILE A 33 9.403 12.374 3.626 1.00 0.00 N ATOM 449 CA ILE A 33 8.650 11.253 4.177 1.00 0.00 C ATOM 450 C ILE A 33 9.488 9.979 4.182 1.00 0.00 C ATOM 451 O ILE A 33 9.938 9.524 5.234 1.00 0.00 O ATOM 452 CB ILE A 33 7.355 11.000 3.384 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.495 12.265 3.353 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.580 9.841 3.991 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.601 12.357 2.136 1.00 0.00 C ATOM 0 H ILE A 33 8.953 12.837 2.836 1.00 0.00 H new ATOM 0 HA ILE A 33 8.391 11.519 5.202 1.00 0.00 H new ATOM 0 HB ILE A 33 7.619 10.738 2.360 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.878 12.297 4.251 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.146 13.138 3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.667 9.675 3.419 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.193 8.940 3.966 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.323 10.076 5.024 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.020 13.278 2.180 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.213 12.357 1.234 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.925 11.502 2.116 1.00 0.00 H new ATOM 467 N ARG A 34 9.695 9.409 2.999 1.00 0.00 N ATOM 468 CA ARG A 34 10.479 8.186 2.868 1.00 0.00 C ATOM 469 C ARG A 34 11.754 8.267 3.700 1.00 0.00 C ATOM 470 O ARG A 34 12.308 7.244 4.103 1.00 0.00 O ATOM 471 CB ARG A 34 10.830 7.937 1.400 1.00 0.00 C ATOM 472 CG ARG A 34 11.821 6.802 1.195 1.00 0.00 C ATOM 473 CD ARG A 34 12.501 6.896 -0.162 1.00 0.00 C ATOM 474 NE ARG A 34 13.513 5.857 -0.340 1.00 0.00 N ATOM 475 CZ ARG A 34 14.539 5.966 -1.175 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.689 7.062 -1.907 1.00 0.00 N ATOM 477 NH2 ARG A 34 15.418 4.977 -1.281 1.00 0.00 N ATOM 0 H ARG A 34 9.331 9.774 2.119 1.00 0.00 H new ATOM 0 HA ARG A 34 9.877 7.356 3.237 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.916 7.714 0.849 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.244 8.851 0.974 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.574 6.828 1.983 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.304 5.846 1.279 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.752 6.811 -0.949 1.00 0.00 H new ATOM 0 HD3 ARG A 34 12.965 7.876 -0.268 1.00 0.00 H new ATOM 0 HE ARG A 34 13.426 5.001 0.208 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.015 7.824 -1.829 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.478 7.143 -2.548 1.00 0.00 H new ATOM 0 HH21 ARG A 34 15.305 4.132 -0.721 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.206 5.062 -1.923 1.00 0.00 H new ATOM 491 N GLN A 35 12.214 9.487 3.954 1.00 0.00 N ATOM 492 CA GLN A 35 13.425 9.700 4.738 1.00 0.00 C ATOM 493 C GLN A 35 13.243 9.201 6.168 1.00 0.00 C ATOM 494 O GLN A 35 13.916 8.264 6.599 1.00 0.00 O ATOM 495 CB GLN A 35 13.798 11.184 4.746 1.00 0.00 C ATOM 496 CG GLN A 35 15.279 11.437 4.982 1.00 0.00 C ATOM 497 CD GLN A 35 15.712 12.820 4.539 1.00 0.00 C ATOM 498 OE1 GLN A 35 15.115 13.825 4.927 1.00 0.00 O ATOM 499 NE2 GLN A 35 16.757 12.880 3.722 1.00 0.00 N ATOM 0 H GLN A 35 11.767 10.344 3.628 1.00 0.00 H new ATOM 0 HA GLN A 35 14.232 9.132 4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.509 11.628 3.793 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.223 11.691 5.521 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.501 11.313 6.042 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.862 10.689 4.445 1.00 0.00 H new ATOM 0 HE21 GLN A 35 17.222 12.022 3.425 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.094 13.784 3.391 1.00 0.00 H new ATOM 508 N ASP A 36 12.330 9.833 6.897 1.00 0.00 N ATOM 509 CA ASP A 36 12.059 9.452 8.279 1.00 0.00 C ATOM 510 C ASP A 36 10.769 8.644 8.376 1.00 0.00 C ATOM 511 O ASP A 36 10.782 7.484 8.787 1.00 0.00 O ATOM 512 CB ASP A 36 11.963 10.697 9.163 1.00 0.00 C ATOM 513 CG ASP A 36 13.316 11.146 9.678 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.062 11.784 8.908 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.629 10.858 10.853 1.00 0.00 O ATOM 0 H ASP A 36 11.765 10.611 6.555 1.00 0.00 H new ATOM 0 HA ASP A 36 12.883 8.830 8.628 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.506 11.508 8.596 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.306 10.490 10.008 1.00 0.00 H new ATOM 520 N PHE A 37 9.657 9.264 7.996 1.00 0.00 N ATOM 521 CA PHE A 37 8.358 8.603 8.043 1.00 0.00 C ATOM 522 C PHE A 37 8.494 7.115 7.733 1.00 0.00 C ATOM 523 O PHE A 37 8.209 6.265 8.578 1.00 0.00 O ATOM 524 CB PHE A 37 7.394 9.256 7.051 1.00 0.00 C ATOM 525 CG PHE A 37 6.697 10.467 7.601 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.405 11.626 7.873 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.333 10.446 7.848 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.766 12.743 8.380 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.689 11.560 8.353 1.00 0.00 C ATOM 530 CZ PHE A 37 5.406 12.709 8.621 1.00 0.00 C ATOM 0 H PHE A 37 9.629 10.224 7.652 1.00 0.00 H new ATOM 0 HA PHE A 37 7.959 8.711 9.052 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.945 9.540 6.154 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.647 8.523 6.747 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.468 11.658 7.687 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.767 9.549 7.644 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.330 13.641 8.587 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.625 11.532 8.538 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.905 13.579 9.018 1.00 0.00 H new ATOM 540 N LEU A 38 8.931 6.808 6.517 1.00 0.00 N ATOM 541 CA LEU A 38 9.104 5.423 6.094 1.00 0.00 C ATOM 542 C LEU A 38 10.434 5.238 5.368 1.00 0.00 C ATOM 543 O LEU A 38 10.545 5.454 4.162 1.00 0.00 O ATOM 544 CB LEU A 38 7.951 4.998 5.183 1.00 0.00 C ATOM 545 CG LEU A 38 6.543 5.201 5.745 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.544 5.412 4.617 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.135 4.016 6.607 1.00 0.00 C ATOM 0 H LEU A 38 9.172 7.499 5.807 1.00 0.00 H new ATOM 0 HA LEU A 38 9.105 4.795 6.985 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.031 5.551 4.247 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.075 3.943 4.941 1.00 0.00 H new ATOM 0 HG LEU A 38 6.548 6.093 6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.548 5.555 5.035 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.826 6.294 4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.542 4.539 3.965 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.131 4.179 6.998 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.147 3.107 6.005 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.834 3.912 7.436 1.00 0.00 H new ATOM 559 N PRO A 39 11.465 4.825 6.120 1.00 0.00 N ATOM 560 CA PRO A 39 12.806 4.599 5.568 1.00 0.00 C ATOM 561 C PRO A 39 12.857 3.381 4.654 1.00 0.00 C ATOM 562 O PRO A 39 13.425 3.436 3.562 1.00 0.00 O ATOM 563 CB PRO A 39 13.666 4.371 6.813 1.00 0.00 C ATOM 564 CG PRO A 39 12.716 3.870 7.845 1.00 0.00 C ATOM 565 CD PRO A 39 11.404 4.548 7.565 1.00 0.00 C ATOM 0 HA PRO A 39 13.140 5.432 4.949 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.458 3.647 6.620 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.149 5.294 7.135 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.615 2.786 7.789 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.070 4.105 8.849 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.559 3.907 7.816 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.293 5.464 8.145 1.00 0.00 H new ATOM 573 N TRP A 40 12.263 2.282 5.105 1.00 0.00 N ATOM 574 CA TRP A 40 12.242 1.049 4.327 1.00 0.00 C ATOM 575 C TRP A 40 11.529 1.259 2.995 1.00 0.00 C ATOM 576 O TRP A 40 11.978 0.775 1.955 1.00 0.00 O ATOM 577 CB TRP A 40 11.555 -0.065 5.116 1.00 0.00 C ATOM 578 CG TRP A 40 10.191 0.311 5.611 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.013 0.204 4.928 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.865 0.855 6.894 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.975 0.649 5.710 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.472 1.053 6.921 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.615 1.191 8.025 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.814 1.574 8.033 1.00 0.00 C ATOM 585 CZ3 TRP A 40 9.963 1.708 9.127 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.574 1.895 9.125 1.00 0.00 C ATOM 0 H TRP A 40 11.789 2.220 6.006 1.00 0.00 H new ATOM 0 HA TRP A 40 13.273 0.758 4.125 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.473 -0.950 4.485 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.180 -0.337 5.967 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.912 -0.175 3.922 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.993 0.674 5.434 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.686 1.049 8.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.744 1.719 8.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.533 1.973 10.005 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.094 2.301 10.003 1.00 0.00 H new ATOM 597 N LYS A 41 10.417 1.984 3.031 1.00 0.00 N ATOM 598 CA LYS A 41 9.642 2.259 1.827 1.00 0.00 C ATOM 599 C LYS A 41 10.486 3.002 0.795 1.00 0.00 C ATOM 600 O LYS A 41 11.480 3.642 1.139 1.00 0.00 O ATOM 601 CB LYS A 41 8.398 3.081 2.173 1.00 0.00 C ATOM 602 CG LYS A 41 7.285 2.264 2.804 1.00 0.00 C ATOM 603 CD LYS A 41 6.603 1.370 1.783 1.00 0.00 C ATOM 604 CE LYS A 41 5.306 0.790 2.328 1.00 0.00 C ATOM 605 NZ LYS A 41 5.548 -0.131 3.473 1.00 0.00 N ATOM 0 H LYS A 41 10.031 2.393 3.882 1.00 0.00 H new ATOM 0 HA LYS A 41 9.332 1.306 1.398 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.681 3.882 2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.021 3.553 1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.693 1.653 3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.550 2.933 3.252 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.395 1.942 0.878 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.275 0.560 1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.651 1.601 2.647 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.786 0.254 1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.938 -0.968 3.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.545 -0.427 3.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.330 0.358 4.364 1.00 0.00 H new ATOM 619 N SER A 42 10.081 2.914 -0.467 1.00 0.00 N ATOM 620 CA SER A 42 10.801 3.577 -1.548 1.00 0.00 C ATOM 621 C SER A 42 10.286 4.998 -1.753 1.00 0.00 C ATOM 622 O SER A 42 9.369 5.445 -1.063 1.00 0.00 O ATOM 623 CB SER A 42 10.661 2.780 -2.846 1.00 0.00 C ATOM 624 OG SER A 42 11.266 1.503 -2.729 1.00 0.00 O ATOM 0 H SER A 42 9.259 2.390 -0.767 1.00 0.00 H new ATOM 0 HA SER A 42 11.854 3.627 -1.272 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.606 2.665 -3.093 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.122 3.331 -3.666 1.00 0.00 H new ATOM 0 HG SER A 42 11.161 1.013 -3.571 1.00 0.00 H new ATOM 630 N LEU A 43 10.883 5.705 -2.707 1.00 0.00 N ATOM 631 CA LEU A 43 10.486 7.077 -3.004 1.00 0.00 C ATOM 632 C LEU A 43 9.201 7.106 -3.827 1.00 0.00 C ATOM 633 O LEU A 43 8.213 7.727 -3.433 1.00 0.00 O ATOM 634 CB LEU A 43 11.603 7.800 -3.758 1.00 0.00 C ATOM 635 CG LEU A 43 11.482 9.321 -3.840 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.312 9.717 -4.729 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.324 9.920 -2.450 1.00 0.00 C ATOM 0 H LEU A 43 11.643 5.351 -3.288 1.00 0.00 H new ATOM 0 HA LEU A 43 10.303 7.589 -2.059 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.552 7.556 -3.281 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.645 7.404 -4.773 1.00 0.00 H new ATOM 0 HG LEU A 43 12.397 9.715 -4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.242 10.804 -4.775 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.467 9.320 -5.732 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.388 9.311 -4.317 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.239 11.004 -2.528 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.426 9.519 -1.981 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.194 9.667 -1.844 1.00 0.00 H new ATOM 649 N THR A 44 9.221 6.428 -4.969 1.00 0.00 N ATOM 650 CA THR A 44 8.058 6.376 -5.847 1.00 0.00 C ATOM 651 C THR A 44 6.949 5.525 -5.239 1.00 0.00 C ATOM 652 O THR A 44 5.783 5.919 -5.236 1.00 0.00 O ATOM 653 CB THR A 44 8.424 5.808 -7.231 1.00 0.00 C ATOM 654 OG1 THR A 44 9.604 6.450 -7.728 1.00 0.00 O ATOM 655 CG2 THR A 44 7.281 6.003 -8.216 1.00 0.00 C ATOM 0 H THR A 44 10.029 5.907 -5.308 1.00 0.00 H new ATOM 0 HA THR A 44 7.704 7.400 -5.965 1.00 0.00 H new ATOM 0 HB THR A 44 8.611 4.740 -7.123 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.831 6.082 -8.607 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.563 5.594 -9.186 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.393 5.488 -7.849 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.067 7.067 -8.319 1.00 0.00 H new ATOM 663 N SER A 45 7.320 4.357 -4.724 1.00 0.00 N ATOM 664 CA SER A 45 6.354 3.449 -4.114 1.00 0.00 C ATOM 665 C SER A 45 5.325 4.221 -3.295 1.00 0.00 C ATOM 666 O SER A 45 4.121 3.993 -3.416 1.00 0.00 O ATOM 667 CB SER A 45 7.071 2.430 -3.226 1.00 0.00 C ATOM 668 OG SER A 45 7.866 1.549 -3.999 1.00 0.00 O ATOM 0 H SER A 45 8.282 4.017 -4.717 1.00 0.00 H new ATOM 0 HA SER A 45 5.833 2.921 -4.913 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.699 2.951 -2.503 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.337 1.858 -2.658 1.00 0.00 H new ATOM 0 HG SER A 45 8.315 0.909 -3.408 1.00 0.00 H new ATOM 674 N ILE A 46 5.808 5.135 -2.460 1.00 0.00 N ATOM 675 CA ILE A 46 4.931 5.942 -1.621 1.00 0.00 C ATOM 676 C ILE A 46 4.016 6.821 -2.467 1.00 0.00 C ATOM 677 O ILE A 46 2.863 7.062 -2.108 1.00 0.00 O ATOM 678 CB ILE A 46 5.737 6.835 -0.659 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.617 5.976 0.252 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.800 7.704 0.166 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.716 6.756 0.939 1.00 0.00 C ATOM 0 H ILE A 46 6.802 5.335 -2.347 1.00 0.00 H new ATOM 0 HA ILE A 46 4.326 5.248 -1.038 1.00 0.00 H new ATOM 0 HB ILE A 46 6.383 7.487 -1.246 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.991 5.503 1.008 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.064 5.176 -0.337 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.384 8.330 0.841 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.212 8.337 -0.498 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.132 7.069 0.747 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.300 6.084 1.568 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.366 7.207 0.189 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.275 7.539 1.556 1.00 0.00 H new ATOM 693 N ILE A 47 4.538 7.297 -3.592 1.00 0.00 N ATOM 694 CA ILE A 47 3.767 8.148 -4.491 1.00 0.00 C ATOM 695 C ILE A 47 2.572 7.397 -5.068 1.00 0.00 C ATOM 696 O ILE A 47 1.430 7.833 -4.935 1.00 0.00 O ATOM 697 CB ILE A 47 4.636 8.676 -5.649 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.813 9.486 -5.103 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.797 9.521 -6.596 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.814 9.886 -6.164 1.00 0.00 C ATOM 0 H ILE A 47 5.491 7.108 -3.903 1.00 0.00 H new ATOM 0 HA ILE A 47 3.412 8.992 -3.900 1.00 0.00 H new ATOM 0 HB ILE A 47 5.032 7.826 -6.205 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.431 10.384 -4.618 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.322 8.901 -4.337 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.424 9.887 -7.409 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.989 8.915 -7.006 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.376 10.367 -6.053 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.621 10.457 -5.706 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.224 8.992 -6.633 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.320 10.498 -6.919 1.00 0.00 H new ATOM 712 N GLU A 48 2.845 6.264 -5.709 1.00 0.00 N ATOM 713 CA GLU A 48 1.791 5.452 -6.305 1.00 0.00 C ATOM 714 C GLU A 48 0.521 5.501 -5.460 1.00 0.00 C ATOM 715 O GLU A 48 -0.583 5.643 -5.986 1.00 0.00 O ATOM 716 CB GLU A 48 2.258 4.004 -6.460 1.00 0.00 C ATOM 717 CG GLU A 48 3.078 3.759 -7.716 1.00 0.00 C ATOM 718 CD GLU A 48 3.536 2.319 -7.843 1.00 0.00 C ATOM 719 OE1 GLU A 48 2.675 1.437 -8.044 1.00 0.00 O ATOM 720 OE2 GLU A 48 4.756 2.074 -7.741 1.00 0.00 O ATOM 0 H GLU A 48 3.786 5.889 -5.828 1.00 0.00 H new ATOM 0 HA GLU A 48 1.567 5.861 -7.290 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.852 3.728 -5.589 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.386 3.350 -6.472 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.485 4.026 -8.590 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.949 4.414 -7.710 1.00 0.00 H new ATOM 727 N TYR A 49 0.688 5.382 -4.147 1.00 0.00 N ATOM 728 CA TYR A 49 -0.444 5.410 -3.228 1.00 0.00 C ATOM 729 C TYR A 49 -1.241 6.701 -3.383 1.00 0.00 C ATOM 730 O TYR A 49 -2.461 6.676 -3.544 1.00 0.00 O ATOM 731 CB TYR A 49 0.041 5.266 -1.785 1.00 0.00 C ATOM 732 CG TYR A 49 -0.994 4.676 -0.854 1.00 0.00 C ATOM 733 CD1 TYR A 49 -2.063 5.438 -0.399 1.00 0.00 C ATOM 734 CD2 TYR A 49 -0.902 3.357 -0.428 1.00 0.00 C ATOM 735 CE1 TYR A 49 -3.011 4.902 0.451 1.00 0.00 C ATOM 736 CE2 TYR A 49 -1.846 2.812 0.421 1.00 0.00 C ATOM 737 CZ TYR A 49 -2.898 3.590 0.859 1.00 0.00 C ATOM 738 OH TYR A 49 -3.839 3.052 1.707 1.00 0.00 O ATOM 0 H TYR A 49 1.595 5.265 -3.696 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.097 4.571 -3.470 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.931 4.637 -1.771 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.338 6.246 -1.411 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -2.154 6.467 -0.715 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.078 2.747 -0.766 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.837 5.508 0.794 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.761 1.784 0.740 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.613 2.117 1.896 1.00 0.00 H new ATOM 748 N TYR A 50 -0.541 7.830 -3.333 1.00 0.00 N ATOM 749 CA TYR A 50 -1.181 9.133 -3.466 1.00 0.00 C ATOM 750 C TYR A 50 -2.201 9.126 -4.601 1.00 0.00 C ATOM 751 O TYR A 50 -3.386 9.383 -4.388 1.00 0.00 O ATOM 752 CB TYR A 50 -0.131 10.217 -3.715 1.00 0.00 C ATOM 753 CG TYR A 50 -0.715 11.523 -4.205 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.474 12.326 -3.362 1.00 0.00 C ATOM 755 CD2 TYR A 50 -0.508 11.954 -5.509 1.00 0.00 C ATOM 756 CE1 TYR A 50 -2.010 13.520 -3.805 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.039 13.147 -5.960 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.789 13.927 -5.105 1.00 0.00 C ATOM 759 OH TYR A 50 -2.320 15.115 -5.550 1.00 0.00 O ATOM 0 H TYR A 50 0.470 7.868 -3.201 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.703 9.350 -2.534 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.419 10.398 -2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.589 9.853 -4.448 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.648 12.011 -2.344 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.078 11.346 -6.182 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.599 14.132 -3.137 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -0.868 13.467 -6.977 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.070 15.254 -6.487 1.00 0.00 H new