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 Set 1.1: A 31 ASN : amide:sc= -0.389 K(o=-0.47,f=-1) USER MOD Set 1.2: A 35 GLN : amide:sc= -0.0762 K(o=-0.47,f=-1.5) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0441 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+ -125:sc= -0.674 (180deg=-1.99!) 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= 0.012 USER MOD Single : A 45 SER OG : rot 180:sc= 0 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 0.398 -1.932 4.443 1.00 0.00 N ATOM 138 CA SER A 12 -0.171 -2.324 5.726 1.00 0.00 C ATOM 139 C SER A 12 -0.985 -1.185 6.332 1.00 0.00 C ATOM 140 O SER A 12 -0.814 -0.022 5.966 1.00 0.00 O ATOM 141 CB SER A 12 0.939 -2.743 6.693 1.00 0.00 C ATOM 142 OG SER A 12 0.401 -3.172 7.932 1.00 0.00 O ATOM 0 HA SER A 12 -0.836 -3.171 5.556 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.527 -3.547 6.250 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.617 -1.906 6.858 1.00 0.00 H new ATOM 0 HG SER A 12 1.130 -3.436 8.531 1.00 0.00 H new ATOM 148 N ALA A 13 -1.869 -1.527 7.262 1.00 0.00 N ATOM 149 CA ALA A 13 -2.708 -0.534 7.921 1.00 0.00 C ATOM 150 C ALA A 13 -1.864 0.574 8.541 1.00 0.00 C ATOM 151 O ALA A 13 -2.024 1.749 8.210 1.00 0.00 O ATOM 152 CB ALA A 13 -3.577 -1.196 8.980 1.00 0.00 C ATOM 0 H ALA A 13 -2.023 -2.485 7.577 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.354 -0.083 7.168 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.198 -0.442 9.464 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.215 -1.945 8.511 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.941 -1.675 9.725 1.00 0.00 H new ATOM 158 N SER A 14 -0.966 0.192 9.444 1.00 0.00 N ATOM 159 CA SER A 14 -0.099 1.154 10.114 1.00 0.00 C ATOM 160 C SER A 14 0.544 2.100 9.106 1.00 0.00 C ATOM 161 O SER A 14 0.383 3.317 9.191 1.00 0.00 O ATOM 162 CB SER A 14 0.985 0.426 10.912 1.00 0.00 C ATOM 163 OG SER A 14 0.449 -0.161 12.084 1.00 0.00 O ATOM 0 H SER A 14 -0.820 -0.777 9.728 1.00 0.00 H new ATOM 0 HA SER A 14 -0.711 1.742 10.798 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.441 -0.345 10.291 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.775 1.127 11.181 1.00 0.00 H new ATOM 0 HG SER A 14 1.162 -0.621 12.575 1.00 0.00 H new ATOM 169 N GLU A 15 1.273 1.532 8.151 1.00 0.00 N ATOM 170 CA GLU A 15 1.942 2.325 7.126 1.00 0.00 C ATOM 171 C GLU A 15 0.949 3.235 6.408 1.00 0.00 C ATOM 172 O GLU A 15 1.181 4.435 6.267 1.00 0.00 O ATOM 173 CB GLU A 15 2.637 1.411 6.115 1.00 0.00 C ATOM 174 CG GLU A 15 3.718 0.536 6.727 1.00 0.00 C ATOM 175 CD GLU A 15 4.384 -0.367 5.708 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.658 -1.031 4.938 1.00 0.00 O ATOM 177 OE2 GLU A 15 5.632 -0.412 5.681 1.00 0.00 O ATOM 0 H GLU A 15 1.416 0.526 8.065 1.00 0.00 H new ATOM 0 HA GLU A 15 2.691 2.948 7.616 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.890 0.773 5.641 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.079 2.023 5.329 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.472 1.170 7.193 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.282 -0.074 7.518 1.00 0.00 H new ATOM 184 N ALA A 16 -0.158 2.652 5.957 1.00 0.00 N ATOM 185 CA ALA A 16 -1.187 3.410 5.256 1.00 0.00 C ATOM 186 C ALA A 16 -1.523 4.698 5.999 1.00 0.00 C ATOM 187 O ALA A 16 -1.643 5.763 5.392 1.00 0.00 O ATOM 188 CB ALA A 16 -2.436 2.560 5.074 1.00 0.00 C ATOM 0 H ALA A 16 -0.364 1.659 6.065 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.799 3.680 4.274 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.196 3.138 4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.190 1.672 4.492 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.818 2.260 6.050 1.00 0.00 H new ATOM 194 N CYS A 17 -1.678 4.593 7.314 1.00 0.00 N ATOM 195 CA CYS A 17 -2.004 5.750 8.140 1.00 0.00 C ATOM 196 C CYS A 17 -0.873 6.775 8.111 1.00 0.00 C ATOM 197 O CYS A 17 -1.099 7.955 7.844 1.00 0.00 O ATOM 198 CB CYS A 17 -2.276 5.315 9.580 1.00 0.00 C ATOM 199 SG CYS A 17 -3.007 6.604 10.616 1.00 0.00 S ATOM 0 H CYS A 17 -1.583 3.719 7.831 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.902 6.214 7.733 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.942 4.453 9.568 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.340 4.988 10.032 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.201 6.139 11.814 1.00 0.00 H new ATOM 205 N LEU A 18 0.342 6.315 8.389 1.00 0.00 N ATOM 206 CA LEU A 18 1.508 7.191 8.396 1.00 0.00 C ATOM 207 C LEU A 18 1.538 8.068 7.148 1.00 0.00 C ATOM 208 O LEU A 18 1.844 9.258 7.219 1.00 0.00 O ATOM 209 CB LEU A 18 2.792 6.364 8.483 1.00 0.00 C ATOM 210 CG LEU A 18 3.303 6.064 9.892 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.165 4.812 9.893 1.00 0.00 C ATOM 212 CD2 LEU A 18 4.082 7.251 10.440 1.00 0.00 C ATOM 0 H LEU A 18 0.545 5.341 8.612 1.00 0.00 H new ATOM 0 HA LEU A 18 1.440 7.838 9.271 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.626 5.417 7.969 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.576 6.889 7.938 1.00 0.00 H new ATOM 0 HG LEU A 18 2.444 5.888 10.539 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.519 4.615 10.905 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.576 3.964 9.543 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.019 4.958 9.232 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.438 7.020 11.444 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.933 7.458 9.791 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.433 8.126 10.478 1.00 0.00 H new ATOM 224 N PHE A 19 1.216 7.471 6.004 1.00 0.00 N ATOM 225 CA PHE A 19 1.205 8.198 4.740 1.00 0.00 C ATOM 226 C PHE A 19 0.270 9.402 4.813 1.00 0.00 C ATOM 227 O PHE A 19 0.714 10.548 4.769 1.00 0.00 O ATOM 228 CB PHE A 19 0.777 7.273 3.599 1.00 0.00 C ATOM 229 CG PHE A 19 0.798 7.934 2.251 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.933 8.589 1.803 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.319 7.902 1.431 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.957 9.198 0.562 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.302 8.509 0.190 1.00 0.00 C ATOM 234 CZ PHE A 19 0.837 9.158 -0.245 1.00 0.00 C ATOM 0 H PHE A 19 0.960 6.487 5.927 1.00 0.00 H new ATOM 0 HA PHE A 19 2.216 8.557 4.547 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.436 6.405 3.579 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.229 6.905 3.799 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.811 8.625 2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.213 7.397 1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.850 9.704 0.224 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.179 8.476 -0.440 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.852 9.633 -1.215 1.00 0.00 H new ATOM 244 N GLU A 20 -1.026 9.130 4.922 1.00 0.00 N ATOM 245 CA GLU A 20 -2.024 10.191 4.999 1.00 0.00 C ATOM 246 C GLU A 20 -1.479 11.397 5.758 1.00 0.00 C ATOM 247 O GLU A 20 -1.387 12.496 5.213 1.00 0.00 O ATOM 248 CB GLU A 20 -3.294 9.678 5.681 1.00 0.00 C ATOM 249 CG GLU A 20 -4.205 8.889 4.755 1.00 0.00 C ATOM 250 CD GLU A 20 -5.241 8.077 5.509 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.341 8.612 5.767 1.00 0.00 O ATOM 252 OE2 GLU A 20 -4.953 6.908 5.842 1.00 0.00 O ATOM 0 H GLU A 20 -1.410 8.186 4.959 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.265 10.502 3.982 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.014 9.048 6.525 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.847 10.526 6.086 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.711 9.576 4.077 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.602 8.221 4.141 1.00 0.00 H new ATOM 259 N GLU A 21 -1.118 11.182 7.019 1.00 0.00 N ATOM 260 CA GLU A 21 -0.584 12.252 7.853 1.00 0.00 C ATOM 261 C GLU A 21 0.689 12.832 7.244 1.00 0.00 C ATOM 262 O GLU A 21 0.949 14.031 7.347 1.00 0.00 O ATOM 263 CB GLU A 21 -0.297 11.735 9.264 1.00 0.00 C ATOM 264 CG GLU A 21 0.799 10.682 9.315 1.00 0.00 C ATOM 265 CD GLU A 21 1.230 10.357 10.732 1.00 0.00 C ATOM 266 OE1 GLU A 21 1.285 11.286 11.565 1.00 0.00 O ATOM 267 OE2 GLU A 21 1.510 9.172 11.008 1.00 0.00 O ATOM 0 H GLU A 21 -1.186 10.277 7.485 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.333 13.042 7.909 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.013 12.574 9.899 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.212 11.315 9.681 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.447 9.772 8.829 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.661 11.033 8.748 1.00 0.00 H new ATOM 274 N ALA A 22 1.480 11.973 6.609 1.00 0.00 N ATOM 275 CA ALA A 22 2.724 12.399 5.982 1.00 0.00 C ATOM 276 C ALA A 22 2.478 13.519 4.978 1.00 0.00 C ATOM 277 O ALA A 22 3.190 14.523 4.964 1.00 0.00 O ATOM 278 CB ALA A 22 3.405 11.219 5.303 1.00 0.00 C ATOM 0 H ALA A 22 1.280 10.977 6.516 1.00 0.00 H new ATOM 0 HA ALA A 22 3.381 12.784 6.762 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.333 11.552 4.839 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.625 10.450 6.044 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.745 10.808 4.539 1.00 0.00 H new ATOM 284 N LEU A 23 1.464 13.341 4.136 1.00 0.00 N ATOM 285 CA LEU A 23 1.123 14.337 3.127 1.00 0.00 C ATOM 286 C LEU A 23 0.549 15.593 3.774 1.00 0.00 C ATOM 287 O LEU A 23 0.657 16.689 3.225 1.00 0.00 O ATOM 288 CB LEU A 23 0.118 13.759 2.130 1.00 0.00 C ATOM 289 CG LEU A 23 0.189 14.312 0.706 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.471 13.863 0.022 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.027 13.876 -0.097 1.00 0.00 C ATOM 0 H LEU A 23 0.864 12.516 4.133 1.00 0.00 H new ATOM 0 HA LEU A 23 2.036 14.608 2.597 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.260 12.679 2.086 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.887 13.933 2.516 1.00 0.00 H new ATOM 0 HG LEU A 23 0.192 15.401 0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.504 14.266 -0.990 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.330 14.226 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.499 12.774 -0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.959 14.279 -1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.062 12.787 -0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.932 14.249 0.382 1.00 0.00 H new ATOM 303 N GLU A 24 -0.058 15.426 4.945 1.00 0.00 N ATOM 304 CA GLU A 24 -0.647 16.547 5.666 1.00 0.00 C ATOM 305 C GLU A 24 0.417 17.308 6.451 1.00 0.00 C ATOM 306 O GLU A 24 0.311 18.518 6.651 1.00 0.00 O ATOM 307 CB GLU A 24 -1.742 16.054 6.615 1.00 0.00 C ATOM 308 CG GLU A 24 -2.900 15.372 5.906 1.00 0.00 C ATOM 309 CD GLU A 24 -4.204 15.492 6.672 1.00 0.00 C ATOM 310 OE1 GLU A 24 -4.208 15.202 7.887 1.00 0.00 O ATOM 311 OE2 GLU A 24 -5.219 15.877 6.055 1.00 0.00 O ATOM 0 H GLU A 24 -0.154 14.525 5.414 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.088 17.224 4.935 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.304 15.358 7.331 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.124 16.900 7.186 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.023 15.809 4.915 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.663 14.318 5.762 1.00 0.00 H new ATOM 318 N LYS A 25 1.442 16.590 6.897 1.00 0.00 N ATOM 319 CA LYS A 25 2.528 17.195 7.660 1.00 0.00 C ATOM 320 C LYS A 25 3.580 17.791 6.730 1.00 0.00 C ATOM 321 O LYS A 25 3.801 19.002 6.722 1.00 0.00 O ATOM 322 CB LYS A 25 3.174 16.156 8.579 1.00 0.00 C ATOM 323 CG LYS A 25 4.013 16.765 9.689 1.00 0.00 C ATOM 324 CD LYS A 25 5.156 15.846 10.089 1.00 0.00 C ATOM 325 CE LYS A 25 4.691 14.764 11.050 1.00 0.00 C ATOM 326 NZ LYS A 25 4.710 15.233 12.464 1.00 0.00 N ATOM 0 H LYS A 25 1.544 15.587 6.743 1.00 0.00 H new ATOM 0 HA LYS A 25 2.109 17.997 8.267 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.392 15.539 9.022 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.802 15.495 7.982 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.413 17.724 9.360 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.383 16.963 10.556 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.582 15.384 9.198 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.949 16.431 10.555 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.681 14.452 10.784 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.332 13.888 10.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.386 14.467 13.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.678 15.507 12.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.078 16.053 12.566 1.00 0.00 H new ATOM 340 N TYR A 26 4.225 16.932 5.948 1.00 0.00 N ATOM 341 CA TYR A 26 5.255 17.373 5.015 1.00 0.00 C ATOM 342 C TYR A 26 4.632 18.015 3.779 1.00 0.00 C ATOM 343 O TYR A 26 4.783 19.213 3.544 1.00 0.00 O ATOM 344 CB TYR A 26 6.139 16.195 4.602 1.00 0.00 C ATOM 345 CG TYR A 26 7.312 15.964 5.527 1.00 0.00 C ATOM 346 CD1 TYR A 26 8.114 17.020 5.940 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.617 14.690 5.990 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.189 16.814 6.784 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.687 14.473 6.835 1.00 0.00 C ATOM 350 CZ TYR A 26 9.471 15.539 7.229 1.00 0.00 C ATOM 351 OH TYR A 26 10.538 15.329 8.071 1.00 0.00 O ATOM 0 H TYR A 26 4.053 15.927 5.942 1.00 0.00 H new ATOM 0 HA TYR A 26 5.869 18.119 5.519 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.531 15.291 4.567 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.512 16.368 3.592 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.894 18.020 5.596 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.006 13.854 5.683 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.804 17.646 7.093 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.909 13.476 7.186 1.00 0.00 H new ATOM 0 HH TYR A 26 10.598 14.376 8.292 1.00 0.00 H new ATOM 361 N GLY A 27 3.930 17.206 2.991 1.00 0.00 N ATOM 362 CA GLY A 27 3.293 17.711 1.788 1.00 0.00 C ATOM 363 C GLY A 27 3.753 16.983 0.541 1.00 0.00 C ATOM 364 O GLY A 27 4.026 15.783 0.577 1.00 0.00 O ATOM 0 H GLY A 27 3.791 16.210 3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.212 17.613 1.884 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.509 18.774 1.685 1.00 0.00 H new ATOM 368 N LYS A 28 3.838 17.711 -0.568 1.00 0.00 N ATOM 369 CA LYS A 28 4.268 17.128 -1.834 1.00 0.00 C ATOM 370 C LYS A 28 5.777 16.907 -1.847 1.00 0.00 C ATOM 371 O LYS A 28 6.461 17.283 -2.799 1.00 0.00 O ATOM 372 CB LYS A 28 3.865 18.035 -2.999 1.00 0.00 C ATOM 373 CG LYS A 28 2.416 17.874 -3.423 1.00 0.00 C ATOM 374 CD LYS A 28 2.182 16.542 -4.116 1.00 0.00 C ATOM 375 CE LYS A 28 2.823 16.513 -5.496 1.00 0.00 C ATOM 376 NZ LYS A 28 4.222 16.006 -5.447 1.00 0.00 N ATOM 0 H LYS A 28 3.615 18.705 -0.616 1.00 0.00 H new ATOM 0 HA LYS A 28 3.776 16.162 -1.946 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.039 19.073 -2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.510 17.824 -3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.770 17.949 -2.548 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.140 18.688 -4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.591 15.736 -3.506 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.111 16.361 -4.207 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.231 15.881 -6.158 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.815 17.517 -5.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.859 16.702 -5.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.502 15.854 -4.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.284 15.107 -5.966 1.00 0.00 H new ATOM 390 N ASP A 29 6.290 16.293 -0.786 1.00 0.00 N ATOM 391 CA ASP A 29 7.718 16.019 -0.677 1.00 0.00 C ATOM 392 C ASP A 29 7.962 14.580 -0.231 1.00 0.00 C ATOM 393 O ASP A 29 8.333 14.330 0.917 1.00 0.00 O ATOM 394 CB ASP A 29 8.371 16.990 0.308 1.00 0.00 C ATOM 395 CG ASP A 29 9.819 17.276 -0.037 1.00 0.00 C ATOM 396 OD1 ASP A 29 10.576 16.310 -0.265 1.00 0.00 O ATOM 397 OD2 ASP A 29 10.195 18.467 -0.078 1.00 0.00 O ATOM 0 H ASP A 29 5.738 15.976 0.011 1.00 0.00 H new ATOM 0 HA ASP A 29 8.166 16.156 -1.661 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.811 17.925 0.317 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.315 16.575 1.314 1.00 0.00 H new ATOM 402 N PHE A 30 7.752 13.639 -1.144 1.00 0.00 N ATOM 403 CA PHE A 30 7.947 12.226 -0.845 1.00 0.00 C ATOM 404 C PHE A 30 9.285 11.998 -0.144 1.00 0.00 C ATOM 405 O PHE A 30 9.365 11.262 0.838 1.00 0.00 O ATOM 406 CB PHE A 30 7.885 11.396 -2.129 1.00 0.00 C ATOM 407 CG PHE A 30 6.846 11.876 -3.102 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.541 12.093 -2.691 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.176 12.111 -4.427 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.583 12.534 -3.585 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.221 12.553 -5.325 1.00 0.00 C ATOM 412 CZ PHE A 30 4.924 12.765 -4.904 1.00 0.00 C ATOM 0 H PHE A 30 7.446 13.830 -2.098 1.00 0.00 H new ATOM 0 HA PHE A 30 7.146 11.909 -0.177 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.862 11.416 -2.613 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.678 10.357 -1.871 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.269 11.916 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.190 11.947 -4.762 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.569 12.698 -3.253 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.490 12.732 -6.355 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.177 13.111 -5.604 1.00 0.00 H new ATOM 422 N ASN A 31 10.331 12.636 -0.658 1.00 0.00 N ATOM 423 CA ASN A 31 11.665 12.502 -0.083 1.00 0.00 C ATOM 424 C ASN A 31 11.614 12.600 1.438 1.00 0.00 C ATOM 425 O ASN A 31 11.971 11.656 2.143 1.00 0.00 O ATOM 426 CB ASN A 31 12.594 13.580 -0.644 1.00 0.00 C ATOM 427 CG ASN A 31 13.696 13.957 0.328 1.00 0.00 C ATOM 428 OD1 ASN A 31 13.553 14.897 1.111 1.00 0.00 O ATOM 429 ND2 ASN A 31 14.801 13.224 0.282 1.00 0.00 N ATOM 0 H ASN A 31 10.281 13.250 -1.471 1.00 0.00 H new ATOM 0 HA ASN A 31 12.054 11.520 -0.353 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.039 13.225 -1.573 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.010 14.467 -0.889 1.00 0.00 H new ATOM 0 HD21 ASN A 31 15.576 13.430 0.912 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.875 12.454 -0.383 1.00 0.00 H new ATOM 436 N ASP A 32 11.166 13.748 1.936 1.00 0.00 N ATOM 437 CA ASP A 32 11.066 13.969 3.375 1.00 0.00 C ATOM 438 C ASP A 32 10.475 12.748 4.072 1.00 0.00 C ATOM 439 O ASP A 32 11.088 12.183 4.979 1.00 0.00 O ATOM 440 CB ASP A 32 10.209 15.202 3.664 1.00 0.00 C ATOM 441 CG ASP A 32 10.917 16.496 3.309 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.210 16.703 2.113 1.00 0.00 O ATOM 443 OD2 ASP A 32 11.177 17.299 4.228 1.00 0.00 O ATOM 0 H ASP A 32 10.867 14.539 1.366 1.00 0.00 H new ATOM 0 HA ASP A 32 12.071 14.135 3.764 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.278 15.134 3.101 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.942 15.216 4.721 1.00 0.00 H new ATOM 448 N ILE A 33 9.282 12.348 3.645 1.00 0.00 N ATOM 449 CA ILE A 33 8.609 11.195 4.229 1.00 0.00 C ATOM 450 C ILE A 33 9.520 9.973 4.237 1.00 0.00 C ATOM 451 O ILE A 33 10.005 9.554 5.289 1.00 0.00 O ATOM 452 CB ILE A 33 7.316 10.853 3.466 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.372 12.057 3.453 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.634 9.645 4.095 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.427 12.071 2.271 1.00 0.00 C ATOM 0 H ILE A 33 8.762 12.806 2.897 1.00 0.00 H new ATOM 0 HA ILE A 33 8.356 11.463 5.255 1.00 0.00 H new ATOM 0 HB ILE A 33 7.574 10.606 2.436 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.789 12.061 4.374 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.964 12.972 3.446 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.721 9.415 3.545 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.306 8.788 4.058 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.386 9.867 5.133 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.788 12.952 2.327 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.002 12.098 1.346 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.809 11.173 2.288 1.00 0.00 H new ATOM 467 N ARG A 34 9.751 9.405 3.058 1.00 0.00 N ATOM 468 CA ARG A 34 10.605 8.230 2.929 1.00 0.00 C ATOM 469 C ARG A 34 11.885 8.397 3.742 1.00 0.00 C ATOM 470 O ARG A 34 12.542 7.416 4.088 1.00 0.00 O ATOM 471 CB ARG A 34 10.951 7.984 1.459 1.00 0.00 C ATOM 472 CG ARG A 34 12.082 6.990 1.258 1.00 0.00 C ATOM 473 CD ARG A 34 12.600 7.017 -0.171 1.00 0.00 C ATOM 474 NE ARG A 34 13.454 5.869 -0.466 1.00 0.00 N ATOM 475 CZ ARG A 34 14.664 5.700 0.056 1.00 0.00 C ATOM 476 NH1 ARG A 34 15.159 6.599 0.895 1.00 0.00 N ATOM 477 NH2 ARG A 34 15.380 4.629 -0.261 1.00 0.00 N ATOM 0 H ARG A 34 9.359 9.740 2.178 1.00 0.00 H new ATOM 0 HA ARG A 34 10.058 7.370 3.316 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.063 7.621 0.941 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.225 8.932 0.995 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.896 7.220 1.946 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.733 5.986 1.501 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.757 7.029 -0.862 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.160 7.937 -0.336 1.00 0.00 H new ATOM 0 HE ARG A 34 13.102 5.158 -1.108 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.611 7.423 1.141 1.00 0.00 H new ATOM 0 HH12 ARG A 34 16.088 6.467 1.294 1.00 0.00 H new ATOM 0 HH21 ARG A 34 15.002 3.935 -0.906 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.309 4.500 0.140 1.00 0.00 H new ATOM 491 N GLN A 35 12.231 9.645 4.042 1.00 0.00 N ATOM 492 CA GLN A 35 13.433 9.938 4.814 1.00 0.00 C ATOM 493 C GLN A 35 13.303 9.420 6.242 1.00 0.00 C ATOM 494 O GLN A 35 14.045 8.531 6.660 1.00 0.00 O ATOM 495 CB GLN A 35 13.700 11.444 4.828 1.00 0.00 C ATOM 496 CG GLN A 35 15.170 11.801 4.977 1.00 0.00 C ATOM 497 CD GLN A 35 15.493 13.184 4.446 1.00 0.00 C ATOM 498 OE1 GLN A 35 14.932 13.622 3.440 1.00 0.00 O ATOM 499 NE2 GLN A 35 16.399 13.881 5.122 1.00 0.00 N ATOM 0 H GLN A 35 11.697 10.468 3.763 1.00 0.00 H new ATOM 0 HA GLN A 35 14.272 9.431 4.338 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.321 11.880 3.904 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.140 11.896 5.647 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.448 11.746 6.030 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.774 11.063 4.449 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.838 13.479 5.950 1.00 0.00 H new ATOM 0 HE22 GLN A 35 16.655 14.819 4.813 1.00 0.00 H new ATOM 508 N ASP A 36 12.357 9.981 6.986 1.00 0.00 N ATOM 509 CA ASP A 36 12.129 9.575 8.368 1.00 0.00 C ATOM 510 C ASP A 36 10.856 8.742 8.487 1.00 0.00 C ATOM 511 O ASP A 36 10.885 7.610 8.969 1.00 0.00 O ATOM 512 CB ASP A 36 12.037 10.803 9.275 1.00 0.00 C ATOM 513 CG ASP A 36 13.393 11.254 9.780 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.197 10.384 10.176 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.651 12.476 9.777 1.00 0.00 O ATOM 0 H ASP A 36 11.735 10.719 6.655 1.00 0.00 H new ATOM 0 HA ASP A 36 12.973 8.962 8.684 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.566 11.620 8.728 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.393 10.576 10.125 1.00 0.00 H new ATOM 520 N PHE A 37 9.739 9.312 8.046 1.00 0.00 N ATOM 521 CA PHE A 37 8.455 8.624 8.105 1.00 0.00 C ATOM 522 C PHE A 37 8.623 7.134 7.823 1.00 0.00 C ATOM 523 O PHE A 37 8.422 6.296 8.703 1.00 0.00 O ATOM 524 CB PHE A 37 7.476 9.237 7.102 1.00 0.00 C ATOM 525 CG PHE A 37 6.743 10.436 7.636 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.433 11.583 7.994 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.365 10.412 7.781 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.760 12.686 8.485 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.689 11.514 8.271 1.00 0.00 C ATOM 530 CZ PHE A 37 5.387 12.651 8.624 1.00 0.00 C ATOM 0 H PHE A 37 9.698 10.249 7.644 1.00 0.00 H new ATOM 0 HA PHE A 37 8.054 8.743 9.112 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.022 9.525 6.203 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.750 8.480 6.805 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.507 11.616 7.888 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.814 9.524 7.509 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.308 13.575 8.760 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.615 11.485 8.378 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.860 13.512 9.008 1.00 0.00 H new ATOM 540 N LEU A 38 8.992 6.811 6.589 1.00 0.00 N ATOM 541 CA LEU A 38 9.187 5.421 6.186 1.00 0.00 C ATOM 542 C LEU A 38 10.506 5.250 5.440 1.00 0.00 C ATOM 543 O LEU A 38 10.583 5.409 4.221 1.00 0.00 O ATOM 544 CB LEU A 38 8.026 4.957 5.307 1.00 0.00 C ATOM 545 CG LEU A 38 6.630 5.079 5.918 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.582 5.243 4.829 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.317 3.866 6.783 1.00 0.00 C ATOM 0 H LEU A 38 9.163 7.492 5.849 1.00 0.00 H new ATOM 0 HA LEU A 38 9.219 4.808 7.087 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.046 5.531 4.380 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.194 3.914 5.040 1.00 0.00 H new ATOM 0 HG LEU A 38 6.609 5.966 6.550 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.595 5.328 5.284 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.795 6.143 4.252 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.604 4.376 4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.319 3.971 7.209 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.358 2.964 6.173 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.049 3.794 7.587 1.00 0.00 H new ATOM 559 N PRO A 39 11.571 4.917 6.185 1.00 0.00 N ATOM 560 CA PRO A 39 12.906 4.715 5.614 1.00 0.00 C ATOM 561 C PRO A 39 12.985 3.454 4.760 1.00 0.00 C ATOM 562 O PRO A 39 13.886 3.309 3.934 1.00 0.00 O ATOM 563 CB PRO A 39 13.802 4.584 6.847 1.00 0.00 C ATOM 564 CG PRO A 39 12.896 4.098 7.926 1.00 0.00 C ATOM 565 CD PRO A 39 11.552 4.711 7.643 1.00 0.00 C ATOM 0 HA PRO A 39 13.193 5.528 4.947 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.618 3.883 6.670 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.254 5.540 7.111 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.837 3.010 7.926 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.263 4.397 8.908 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.738 4.052 7.945 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.418 5.650 8.180 1.00 0.00 H new ATOM 573 N TRP A 40 12.038 2.546 4.965 1.00 0.00 N ATOM 574 CA TRP A 40 12.001 1.297 4.213 1.00 0.00 C ATOM 575 C TRP A 40 11.194 1.458 2.929 1.00 0.00 C ATOM 576 O TRP A 40 11.592 0.975 1.868 1.00 0.00 O ATOM 577 CB TRP A 40 11.403 0.179 5.069 1.00 0.00 C ATOM 578 CG TRP A 40 10.092 0.547 5.695 1.00 0.00 C ATOM 579 CD1 TRP A 40 8.855 0.444 5.127 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.889 1.080 7.009 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.895 0.881 6.009 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.504 1.274 7.171 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.743 1.408 8.065 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.956 1.784 8.345 1.00 0.00 C ATOM 585 CZ3 TRP A 40 10.199 1.914 9.230 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.816 2.097 9.363 1.00 0.00 C ATOM 0 H TRP A 40 11.286 2.651 5.646 1.00 0.00 H new ATOM 0 HA TRP A 40 13.024 1.033 3.946 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.266 -0.708 4.451 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.111 -0.086 5.854 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.659 0.074 4.131 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.892 0.908 5.827 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.810 1.268 7.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.891 1.928 8.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.850 2.173 10.052 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.421 2.493 10.287 1.00 0.00 H new ATOM 597 N LYS A 41 10.058 2.139 3.031 1.00 0.00 N ATOM 598 CA LYS A 41 9.195 2.366 1.878 1.00 0.00 C ATOM 599 C LYS A 41 9.920 3.175 0.806 1.00 0.00 C ATOM 600 O LYS A 41 10.432 4.261 1.077 1.00 0.00 O ATOM 601 CB LYS A 41 7.918 3.092 2.304 1.00 0.00 C ATOM 602 CG LYS A 41 6.852 2.168 2.867 1.00 0.00 C ATOM 603 CD LYS A 41 6.251 1.286 1.786 1.00 0.00 C ATOM 604 CE LYS A 41 5.764 -0.038 2.353 1.00 0.00 C ATOM 605 NZ LYS A 41 4.656 -0.615 1.543 1.00 0.00 N ATOM 0 H LYS A 41 9.713 2.544 3.901 1.00 0.00 H new ATOM 0 HA LYS A 41 8.930 1.396 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.169 3.842 3.054 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.509 3.624 1.445 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.286 1.543 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.065 2.761 3.334 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.420 1.807 1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.995 1.100 1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.593 -0.744 2.389 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.426 0.109 3.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.352 -1.517 1.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.855 0.048 1.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.986 -0.779 0.571 1.00 0.00 H new ATOM 619 N SER A 42 9.956 2.641 -0.410 1.00 0.00 N ATOM 620 CA SER A 42 10.619 3.313 -1.521 1.00 0.00 C ATOM 621 C SER A 42 10.000 4.685 -1.773 1.00 0.00 C ATOM 622 O SER A 42 8.873 4.957 -1.357 1.00 0.00 O ATOM 623 CB SER A 42 10.529 2.460 -2.788 1.00 0.00 C ATOM 624 OG SER A 42 11.452 1.386 -2.745 1.00 0.00 O ATOM 0 H SER A 42 9.534 1.744 -0.651 1.00 0.00 H new ATOM 0 HA SER A 42 11.668 3.449 -1.257 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.517 2.070 -2.897 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.727 3.080 -3.662 1.00 0.00 H new ATOM 0 HG SER A 42 11.374 0.855 -3.565 1.00 0.00 H new ATOM 630 N LEU A 43 10.745 5.547 -2.456 1.00 0.00 N ATOM 631 CA LEU A 43 10.272 6.892 -2.765 1.00 0.00 C ATOM 632 C LEU A 43 8.994 6.841 -3.596 1.00 0.00 C ATOM 633 O LEU A 43 7.925 7.246 -3.139 1.00 0.00 O ATOM 634 CB LEU A 43 11.352 7.675 -3.514 1.00 0.00 C ATOM 635 CG LEU A 43 10.910 8.999 -4.137 1.00 0.00 C ATOM 636 CD1 LEU A 43 11.027 10.130 -3.127 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.733 9.305 -5.379 1.00 0.00 C ATOM 0 H LEU A 43 11.680 5.338 -2.807 1.00 0.00 H new ATOM 0 HA LEU A 43 10.052 7.399 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.171 7.877 -2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.751 7.040 -4.305 1.00 0.00 H new ATOM 0 HG LEU A 43 9.864 8.908 -4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.708 11.064 -3.589 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.394 9.916 -2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 43 12.063 10.221 -2.801 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.404 10.251 -5.809 1.00 0.00 H new ATOM 0 HD22 LEU A 43 12.787 9.376 -5.109 1.00 0.00 H new ATOM 0 HD23 LEU A 43 11.598 8.508 -6.110 1.00 0.00 H new ATOM 649 N THR A 44 9.112 6.340 -4.823 1.00 0.00 N ATOM 650 CA THR A 44 7.967 6.235 -5.718 1.00 0.00 C ATOM 651 C THR A 44 6.849 5.413 -5.088 1.00 0.00 C ATOM 652 O THR A 44 5.691 5.831 -5.071 1.00 0.00 O ATOM 653 CB THR A 44 8.363 5.598 -7.063 1.00 0.00 C ATOM 654 OG1 THR A 44 9.661 6.054 -7.459 1.00 0.00 O ATOM 655 CG2 THR A 44 7.348 5.941 -8.143 1.00 0.00 C ATOM 0 H THR A 44 9.989 6.001 -5.218 1.00 0.00 H new ATOM 0 HA THR A 44 7.611 7.250 -5.896 1.00 0.00 H new ATOM 0 HB THR A 44 8.383 4.516 -6.935 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.905 5.643 -8.314 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.648 5.480 -9.084 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.367 5.566 -7.852 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.301 7.023 -8.267 1.00 0.00 H new ATOM 663 N SER A 45 7.202 4.241 -4.571 1.00 0.00 N ATOM 664 CA SER A 45 6.228 3.358 -3.941 1.00 0.00 C ATOM 665 C SER A 45 5.205 4.159 -3.142 1.00 0.00 C ATOM 666 O SER A 45 3.998 3.948 -3.268 1.00 0.00 O ATOM 667 CB SER A 45 6.932 2.354 -3.027 1.00 0.00 C ATOM 668 OG SER A 45 6.011 1.420 -2.489 1.00 0.00 O ATOM 0 H SER A 45 8.156 3.881 -4.576 1.00 0.00 H new ATOM 0 HA SER A 45 5.705 2.816 -4.729 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.704 1.827 -3.587 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.432 2.884 -2.217 1.00 0.00 H new ATOM 0 HG SER A 45 6.486 0.788 -1.910 1.00 0.00 H new ATOM 674 N ILE A 46 5.696 5.080 -2.319 1.00 0.00 N ATOM 675 CA ILE A 46 4.826 5.914 -1.500 1.00 0.00 C ATOM 676 C ILE A 46 3.934 6.796 -2.367 1.00 0.00 C ATOM 677 O ILE A 46 2.765 7.017 -2.050 1.00 0.00 O ATOM 678 CB ILE A 46 5.639 6.807 -0.545 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.475 5.946 0.405 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.713 7.724 0.240 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.762 6.607 0.845 1.00 0.00 C ATOM 0 H ILE A 46 6.692 5.267 -2.202 1.00 0.00 H new ATOM 0 HA ILE A 46 4.204 5.239 -0.912 1.00 0.00 H new ATOM 0 HB ILE A 46 6.315 7.425 -1.136 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.879 5.708 1.286 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.710 5.002 -0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.303 8.349 0.911 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.157 8.357 -0.451 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.015 7.123 0.824 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.303 5.940 1.516 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.378 6.821 -0.028 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.534 7.538 1.365 1.00 0.00 H new ATOM 693 N ILE A 47 4.494 7.296 -3.463 1.00 0.00 N ATOM 694 CA ILE A 47 3.748 8.152 -4.378 1.00 0.00 C ATOM 695 C ILE A 47 2.536 7.423 -4.949 1.00 0.00 C ATOM 696 O ILE A 47 1.407 7.903 -4.847 1.00 0.00 O ATOM 697 CB ILE A 47 4.633 8.639 -5.540 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.839 9.411 -5.002 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.825 9.508 -6.493 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.948 9.584 -6.017 1.00 0.00 C ATOM 0 H ILE A 47 5.461 7.124 -3.739 1.00 0.00 H new ATOM 0 HA ILE A 47 3.412 9.014 -3.801 1.00 0.00 H new ATOM 0 HB ILE A 47 4.996 7.770 -6.089 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.510 10.394 -4.664 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.234 8.890 -4.130 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.464 9.845 -7.309 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.995 8.929 -6.898 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.437 10.373 -5.956 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.770 10.140 -5.566 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.304 8.605 -6.337 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.569 10.132 -6.880 1.00 0.00 H new ATOM 712 N GLU A 48 2.778 6.261 -5.546 1.00 0.00 N ATOM 713 CA GLU A 48 1.705 5.464 -6.132 1.00 0.00 C ATOM 714 C GLU A 48 0.435 5.561 -5.291 1.00 0.00 C ATOM 715 O GLU A 48 -0.637 5.882 -5.803 1.00 0.00 O ATOM 716 CB GLU A 48 2.137 4.002 -6.258 1.00 0.00 C ATOM 717 CG GLU A 48 2.856 3.689 -7.559 1.00 0.00 C ATOM 718 CD GLU A 48 3.268 2.234 -7.663 1.00 0.00 C ATOM 719 OE1 GLU A 48 3.826 1.705 -6.679 1.00 0.00 O ATOM 720 OE2 GLU A 48 3.033 1.624 -8.727 1.00 0.00 O ATOM 0 H GLU A 48 3.707 5.850 -5.637 1.00 0.00 H new ATOM 0 HA GLU A 48 1.493 5.859 -7.126 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.791 3.752 -5.422 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.257 3.364 -6.176 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.207 3.940 -8.398 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.741 4.320 -7.641 1.00 0.00 H new ATOM 727 N TYR A 49 0.566 5.280 -3.999 1.00 0.00 N ATOM 728 CA TYR A 49 -0.571 5.333 -3.088 1.00 0.00 C ATOM 729 C TYR A 49 -1.353 6.631 -3.265 1.00 0.00 C ATOM 730 O TYR A 49 -2.584 6.628 -3.303 1.00 0.00 O ATOM 731 CB TYR A 49 -0.097 5.203 -1.639 1.00 0.00 C ATOM 732 CG TYR A 49 -1.157 4.676 -0.699 1.00 0.00 C ATOM 733 CD1 TYR A 49 -1.380 3.311 -0.567 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.936 5.543 0.058 1.00 0.00 C ATOM 735 CE1 TYR A 49 -2.348 2.825 0.291 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.906 5.066 0.918 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.108 3.706 1.031 1.00 0.00 C ATOM 738 OH TYR A 49 -4.072 3.226 1.887 1.00 0.00 O ATOM 0 H TYR A 49 1.447 5.014 -3.560 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.231 4.498 -3.324 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.767 4.540 -1.607 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.237 6.179 -1.286 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.787 2.618 -1.145 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -1.780 6.608 -0.028 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -2.508 1.761 0.382 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.503 5.754 1.499 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.516 3.977 2.333 1.00 0.00 H new ATOM 748 N TYR A 50 -0.628 7.739 -3.372 1.00 0.00 N ATOM 749 CA TYR A 50 -1.252 9.046 -3.544 1.00 0.00 C ATOM 750 C TYR A 50 -2.333 8.997 -4.620 1.00 0.00 C ATOM 751 O TYR A 50 -3.463 9.432 -4.400 1.00 0.00 O ATOM 752 CB TYR A 50 -0.199 10.093 -3.910 1.00 0.00 C ATOM 753 CG TYR A 50 -0.766 11.481 -4.098 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.596 12.050 -3.140 1.00 0.00 C ATOM 755 CD2 TYR A 50 -0.471 12.226 -5.234 1.00 0.00 C ATOM 756 CE1 TYR A 50 -2.117 13.319 -3.307 1.00 0.00 C ATOM 757 CE2 TYR A 50 -0.986 13.496 -5.409 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.808 14.037 -4.443 1.00 0.00 C ATOM 759 OH TYR A 50 -2.324 15.301 -4.615 1.00 0.00 O ATOM 0 H TYR A 50 0.391 7.758 -3.343 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.718 9.325 -2.599 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.559 10.122 -3.128 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.302 9.787 -4.828 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.838 11.490 -2.249 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.172 11.805 -5.993 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.762 13.746 -2.553 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -0.746 14.062 -6.297 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.009 15.670 -5.466 1.00 0.00 H new