USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 261 hydrogens (5 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 337 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 338 SER OG : rot 65:sc= 0.0223 USER MOD Single : A 339 TYR OH : rot 178:sc= -5.41! USER MOD Single : A 340 MET CE :methyl 171:sc= 0 (180deg=-0.151) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -36:sc= 0.653 USER MOD Single : A 349 HIS :FLIP no HD1:sc= -3.82 F(o=-4.6,f=-3.8) USER MOD Single : A 351 SER OG : rot 47:sc= 0.547 USER MOD Single : A 354 MET CE :methyl -159:sc= -0.119 (180deg=-1.09) USER MOD Single : A 359 SER OG : rot 180:sc= 0 USER MOD Single : A 363 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 366 LYS NZ :NH3+ 168:sc= -0.941 (180deg=-1.42) USER MOD Single : A 367 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.403 9.137 -6.968 1.00 0.00 C HETATM 2 O ACE A 336 38.356 8.576 -6.429 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.479 9.578 -8.425 1.00 0.00 C HETATM 0 H1 ACE A 336 36.698 9.078 -8.998 1.00 0.00 H new HETATM 0 H2 ACE A 336 37.339 10.657 -8.486 1.00 0.00 H new HETATM 0 H3 ACE A 336 38.454 9.315 -8.834 1.00 0.00 H new ATOM 7 N LYS A 337 36.264 9.398 -6.333 1.00 0.00 N ATOM 8 CA LYS A 337 36.078 9.025 -4.936 1.00 0.00 C ATOM 9 C LYS A 337 34.606 9.119 -4.536 1.00 0.00 C ATOM 10 O LYS A 337 34.283 9.242 -3.355 1.00 0.00 O ATOM 11 CB LYS A 337 36.928 9.933 -4.034 1.00 0.00 C ATOM 12 CG LYS A 337 36.308 11.336 -3.932 1.00 0.00 C ATOM 13 CD LYS A 337 35.997 11.880 -5.328 1.00 0.00 C ATOM 14 CE LYS A 337 35.752 13.387 -5.243 1.00 0.00 C ATOM 15 NZ LYS A 337 34.714 13.778 -6.238 1.00 0.00 N ATOM 0 H LYS A 337 35.463 9.862 -6.760 1.00 0.00 H new ATOM 0 HA LYS A 337 36.399 7.991 -4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 337 37.009 9.493 -3.040 1.00 0.00 H new ATOM 0 HB3 LYS A 337 37.940 10.006 -4.433 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.395 11.296 -3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 337 36.994 12.008 -3.417 1.00 0.00 H new ATOM 0 HD2 LYS A 337 36.826 11.673 -6.004 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.119 11.380 -5.738 1.00 0.00 H new ATOM 0 HE2 LYS A 337 35.428 13.658 -4.238 1.00 0.00 H new ATOM 0 HE3 LYS A 337 36.678 13.928 -5.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 34.547 14.803 -6.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 35.040 13.533 -7.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 33.829 13.271 -6.034 1.00 0.00 H new ATOM 29 N SER A 338 33.718 9.061 -5.529 1.00 0.00 N ATOM 30 CA SER A 338 32.282 9.146 -5.269 1.00 0.00 C ATOM 31 C SER A 338 31.583 7.823 -5.572 1.00 0.00 C ATOM 32 O SER A 338 30.703 7.760 -6.430 1.00 0.00 O ATOM 33 CB SER A 338 31.668 10.252 -6.127 1.00 0.00 C ATOM 34 OG SER A 338 32.110 10.105 -7.470 1.00 0.00 O ATOM 0 H SER A 338 33.966 8.956 -6.513 1.00 0.00 H new ATOM 0 HA SER A 338 32.144 9.373 -4.212 1.00 0.00 H new ATOM 0 HB2 SER A 338 30.580 10.201 -6.082 1.00 0.00 H new ATOM 0 HB3 SER A 338 31.957 11.230 -5.742 1.00 0.00 H new ATOM 0 HG SER A 338 31.759 9.268 -7.840 1.00 0.00 H new ATOM 40 N TYR A 339 31.968 6.770 -4.857 1.00 0.00 N ATOM 41 CA TYR A 339 31.354 5.459 -5.056 1.00 0.00 C ATOM 42 C TYR A 339 32.002 4.408 -4.145 1.00 0.00 C ATOM 43 O TYR A 339 31.788 4.422 -2.933 1.00 0.00 O ATOM 44 CB TYR A 339 31.445 5.050 -6.536 1.00 0.00 C ATOM 45 CG TYR A 339 32.646 5.699 -7.188 1.00 0.00 C ATOM 46 CD1 TYR A 339 33.850 5.839 -6.486 1.00 0.00 C ATOM 47 CD2 TYR A 339 32.545 6.168 -8.503 1.00 0.00 C ATOM 48 CE1 TYR A 339 34.951 6.448 -7.099 1.00 0.00 C ATOM 49 CE2 TYR A 339 33.646 6.777 -9.116 1.00 0.00 C ATOM 50 CZ TYR A 339 34.850 6.917 -8.414 1.00 0.00 C ATOM 51 OH TYR A 339 35.934 7.516 -9.019 1.00 0.00 O ATOM 0 H TYR A 339 32.694 6.796 -4.142 1.00 0.00 H new ATOM 0 HA TYR A 339 30.300 5.522 -4.785 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.521 3.966 -6.616 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.535 5.346 -7.058 1.00 0.00 H new ATOM 0 HD1 TYR A 339 33.929 5.477 -5.472 1.00 0.00 H new ATOM 0 HD2 TYR A 339 31.617 6.060 -9.045 1.00 0.00 H new ATOM 0 HE1 TYR A 339 35.879 6.556 -6.557 1.00 0.00 H new ATOM 0 HE2 TYR A 339 33.567 7.139 -10.130 1.00 0.00 H new ATOM 0 HH TYR A 339 35.704 7.754 -9.941 1.00 0.00 H new ATOM 61 N MET A 340 32.791 3.504 -4.721 1.00 0.00 N ATOM 62 CA MET A 340 33.447 2.465 -3.935 1.00 0.00 C ATOM 63 C MET A 340 34.391 3.085 -2.914 1.00 0.00 C ATOM 64 O MET A 340 35.005 2.384 -2.110 1.00 0.00 O ATOM 65 CB MET A 340 34.230 1.531 -4.859 1.00 0.00 C ATOM 66 CG MET A 340 35.301 2.330 -5.604 1.00 0.00 C ATOM 67 SD MET A 340 36.774 2.483 -4.563 1.00 0.00 S ATOM 68 CE MET A 340 37.527 3.876 -5.437 1.00 0.00 C ATOM 0 H MET A 340 32.990 3.470 -5.721 1.00 0.00 H new ATOM 0 HA MET A 340 32.683 1.895 -3.406 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.694 0.733 -4.279 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.555 1.056 -5.571 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.555 1.833 -6.541 1.00 0.00 H new ATOM 0 HG3 MET A 340 34.920 3.318 -5.860 1.00 0.00 H new ATOM 0 HE1 MET A 340 38.379 4.246 -4.866 1.00 0.00 H new ATOM 0 HE2 MET A 340 37.864 3.549 -6.421 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.793 4.674 -5.551 1.00 0.00 H new ATOM 78 N ALA A 341 34.505 4.405 -2.959 1.00 0.00 N ATOM 79 CA ALA A 341 35.379 5.121 -2.043 1.00 0.00 C ATOM 80 C ALA A 341 34.610 5.609 -0.820 1.00 0.00 C ATOM 81 O ALA A 341 35.146 5.648 0.287 1.00 0.00 O ATOM 82 CB ALA A 341 35.990 6.326 -2.756 1.00 0.00 C ATOM 0 H ALA A 341 34.004 5.000 -3.619 1.00 0.00 H new ATOM 0 HA ALA A 341 36.162 4.437 -1.716 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.645 6.862 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.567 5.986 -3.616 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.195 6.991 -3.093 1.00 0.00 H new ATOM 88 N TYR A 342 33.360 6.003 -1.034 1.00 0.00 N ATOM 89 CA TYR A 342 32.539 6.512 0.054 1.00 0.00 C ATOM 90 C TYR A 342 31.668 5.416 0.668 1.00 0.00 C ATOM 91 O TYR A 342 31.613 5.279 1.890 1.00 0.00 O ATOM 92 CB TYR A 342 31.662 7.654 -0.462 1.00 0.00 C ATOM 93 CG TYR A 342 30.280 7.131 -0.753 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.324 7.053 0.267 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.954 6.718 -2.050 1.00 0.00 C ATOM 96 CE1 TYR A 342 28.044 6.560 -0.009 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.673 6.224 -2.327 1.00 0.00 C ATOM 98 CZ TYR A 342 27.717 6.145 -1.305 1.00 0.00 C ATOM 99 OH TYR A 342 26.455 5.659 -1.578 1.00 0.00 O ATOM 0 H TYR A 342 32.898 5.980 -1.943 1.00 0.00 H new ATOM 0 HA TYR A 342 33.202 6.879 0.837 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.612 8.452 0.279 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.098 8.083 -1.364 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.575 7.374 1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.690 6.780 -2.837 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.308 6.500 0.779 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.422 5.904 -3.328 1.00 0.00 H new ATOM 0 HH TYR A 342 26.396 5.417 -2.526 1.00 0.00 H new ATOM 109 N LEU A 343 30.979 4.642 -0.171 1.00 0.00 N ATOM 110 CA LEU A 343 30.118 3.584 0.346 1.00 0.00 C ATOM 111 C LEU A 343 30.948 2.530 1.068 1.00 0.00 C ATOM 112 O LEU A 343 30.411 1.692 1.793 1.00 0.00 O ATOM 113 CB LEU A 343 29.299 2.937 -0.781 1.00 0.00 C ATOM 114 CG LEU A 343 30.218 2.172 -1.742 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.186 0.673 -1.417 1.00 0.00 C ATOM 116 CD2 LEU A 343 29.731 2.374 -3.181 1.00 0.00 C ATOM 0 H LEU A 343 30.999 4.725 -1.187 1.00 0.00 H new ATOM 0 HA LEU A 343 29.423 4.032 1.056 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.560 2.257 -0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 343 28.750 3.705 -1.327 1.00 0.00 H new ATOM 0 HG LEU A 343 31.235 2.548 -1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.841 0.138 -2.104 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.527 0.515 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.167 0.300 -1.522 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.383 1.831 -3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 343 28.712 1.999 -3.276 1.00 0.00 H new ATOM 0 HD23 LEU A 343 29.751 3.436 -3.426 1.00 0.00 H new ATOM 128 N SER A 344 32.259 2.584 0.871 1.00 0.00 N ATOM 129 CA SER A 344 33.159 1.637 1.515 1.00 0.00 C ATOM 130 C SER A 344 33.631 2.189 2.856 1.00 0.00 C ATOM 131 O SER A 344 34.426 1.558 3.554 1.00 0.00 O ATOM 132 CB SER A 344 34.367 1.368 0.617 1.00 0.00 C ATOM 133 OG SER A 344 35.187 0.373 1.218 1.00 0.00 O ATOM 0 H SER A 344 32.721 3.270 0.274 1.00 0.00 H new ATOM 0 HA SER A 344 32.621 0.704 1.683 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.036 1.037 -0.368 1.00 0.00 H new ATOM 0 HB3 SER A 344 34.937 2.285 0.470 1.00 0.00 H new ATOM 0 HG SER A 344 35.185 0.492 2.191 1.00 0.00 H new ATOM 139 N ALA A 345 33.136 3.375 3.201 1.00 0.00 N ATOM 140 CA ALA A 345 33.509 4.022 4.456 1.00 0.00 C ATOM 141 C ALA A 345 32.279 4.266 5.325 1.00 0.00 C ATOM 142 O ALA A 345 32.345 4.987 6.321 1.00 0.00 O ATOM 143 CB ALA A 345 34.193 5.358 4.162 1.00 0.00 C ATOM 0 H ALA A 345 32.478 3.906 2.631 1.00 0.00 H new ATOM 0 HA ALA A 345 34.193 3.365 4.993 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.470 5.839 5.100 1.00 0.00 H new ATOM 0 HB2 ALA A 345 35.088 5.185 3.564 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.509 6.004 3.612 1.00 0.00 H new ATOM 149 N GLU A 346 31.156 3.667 4.941 1.00 0.00 N ATOM 150 CA GLU A 346 29.919 3.834 5.696 1.00 0.00 C ATOM 151 C GLU A 346 29.094 2.553 5.674 1.00 0.00 C ATOM 152 O GLU A 346 27.967 2.539 5.175 1.00 0.00 O ATOM 153 CB GLU A 346 29.099 4.980 5.099 1.00 0.00 C ATOM 154 CG GLU A 346 28.895 4.733 3.605 1.00 0.00 C ATOM 155 CD GLU A 346 27.419 4.866 3.248 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.782 5.766 3.768 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.948 4.066 2.456 1.00 0.00 O ATOM 0 H GLU A 346 31.077 3.067 4.120 1.00 0.00 H new ATOM 0 HA GLU A 346 30.176 4.065 6.730 1.00 0.00 H new ATOM 0 HB2 GLU A 346 28.135 5.052 5.602 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.612 5.929 5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.482 5.446 3.027 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.253 3.738 3.341 1.00 0.00 H new ATOM 164 N LEU A 347 29.657 1.478 6.217 1.00 0.00 N ATOM 165 CA LEU A 347 28.958 0.198 6.252 1.00 0.00 C ATOM 166 C LEU A 347 29.144 -0.481 7.607 1.00 0.00 C ATOM 167 O LEU A 347 28.705 -1.612 7.815 1.00 0.00 O ATOM 168 CB LEU A 347 29.474 -0.714 5.135 1.00 0.00 C ATOM 169 CG LEU A 347 30.991 -0.870 5.257 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.358 -2.353 5.206 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.671 -0.137 4.099 1.00 0.00 C ATOM 0 H LEU A 347 30.587 1.467 6.635 1.00 0.00 H new ATOM 0 HA LEU A 347 27.895 0.383 6.100 1.00 0.00 H new ATOM 0 HB2 LEU A 347 28.992 -1.690 5.197 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.219 -0.294 4.162 1.00 0.00 H new ATOM 0 HG LEU A 347 31.325 -0.446 6.204 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.439 -2.464 5.293 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.872 -2.877 6.029 1.00 0.00 H new ATOM 0 HD13 LEU A 347 31.025 -2.778 4.259 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.752 -0.247 4.184 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.336 -0.562 3.153 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.410 0.921 4.134 1.00 0.00 H new ATOM 183 N PHE A 348 29.799 0.224 8.519 1.00 0.00 N ATOM 184 CA PHE A 348 30.053 -0.299 9.856 1.00 0.00 C ATOM 185 C PHE A 348 29.710 0.755 10.898 1.00 0.00 C ATOM 186 O PHE A 348 29.587 0.459 12.087 1.00 0.00 O ATOM 187 CB PHE A 348 31.528 -0.687 9.990 1.00 0.00 C ATOM 188 CG PHE A 348 32.381 0.562 9.943 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.468 1.304 8.760 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.083 0.976 11.082 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.256 2.461 8.715 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.870 2.133 11.037 1.00 0.00 C ATOM 193 CZ PHE A 348 33.956 2.875 9.853 1.00 0.00 C ATOM 0 H PHE A 348 30.165 1.162 8.358 1.00 0.00 H new ATOM 0 HA PHE A 348 29.431 -1.180 10.016 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.692 -1.218 10.928 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.812 -1.365 9.185 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.927 0.984 7.881 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.017 0.403 11.995 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.323 3.033 7.802 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.411 2.453 11.915 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.563 3.768 9.818 1.00 0.00 H new ATOM 203 N HIS A 349 29.564 1.991 10.437 1.00 0.00 N ATOM 204 CA HIS A 349 29.241 3.100 11.325 1.00 0.00 C ATOM 205 C HIS A 349 27.790 3.017 11.789 1.00 0.00 C ATOM 206 O HIS A 349 27.350 3.813 12.618 1.00 0.00 O ATOM 207 CB HIS A 349 29.481 4.423 10.596 1.00 0.00 C ATOM 208 CG HIS A 349 28.458 4.592 9.506 1.00 0.00 C ATOM 209 ND1 HIS A 349 28.056 3.763 8.488 1.00 0.00 N flip ATOM 210 CD2 HIS A 349 27.711 5.752 9.366 1.00 0.00 C flip ATOM 211 CE1 HIS A 349 27.075 4.395 7.729 1.00 0.00 C flip ATOM 212 NE2 HIS A 349 26.906 5.591 8.300 1.00 0.00 N flip ATOM 0 H HIS A 349 29.664 2.250 9.456 1.00 0.00 H new ATOM 0 HA HIS A 349 29.884 3.044 12.203 1.00 0.00 H new ATOM 0 HB2 HIS A 349 29.419 5.254 11.299 1.00 0.00 H new ATOM 0 HB3 HIS A 349 30.485 4.439 10.172 1.00 0.00 H new ATOM 0 HD2 HIS A 349 27.766 6.626 9.998 1.00 0.00 H new ATOM 0 HE1 HIS A 349 26.561 4.003 6.864 1.00 0.00 H new ATOM 0 HE2 HIS A 349 26.247 6.296 7.968 1.00 0.00 H new ATOM 220 N LEU A 350 27.055 2.048 11.251 1.00 0.00 N ATOM 221 CA LEU A 350 25.655 1.870 11.622 1.00 0.00 C ATOM 222 C LEU A 350 25.347 0.391 11.839 1.00 0.00 C ATOM 223 O LEU A 350 24.420 -0.153 11.239 1.00 0.00 O ATOM 224 CB LEU A 350 24.747 2.427 10.523 1.00 0.00 C ATOM 225 CG LEU A 350 24.930 3.946 10.419 1.00 0.00 C ATOM 226 CD1 LEU A 350 24.143 4.472 9.219 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.423 4.630 11.696 1.00 0.00 C ATOM 0 H LEU A 350 27.402 1.380 10.563 1.00 0.00 H new ATOM 0 HA LEU A 350 25.471 2.410 12.551 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.985 1.957 9.569 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.706 2.191 10.744 1.00 0.00 H new ATOM 0 HG LEU A 350 25.990 4.167 10.293 1.00 0.00 H new ATOM 0 HD11 LEU A 350 24.272 5.552 9.144 1.00 0.00 H new ATOM 0 HD12 LEU A 350 24.509 3.999 8.308 1.00 0.00 H new ATOM 0 HD13 LEU A 350 23.086 4.241 9.348 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.558 5.708 11.610 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.365 4.407 11.833 1.00 0.00 H new ATOM 0 HD23 LEU A 350 24.985 4.261 12.554 1.00 0.00 H new ATOM 239 N SER A 351 26.130 -0.251 12.699 1.00 0.00 N ATOM 240 CA SER A 351 25.932 -1.667 12.986 1.00 0.00 C ATOM 241 C SER A 351 24.490 -1.929 13.410 1.00 0.00 C ATOM 242 O SER A 351 24.109 -1.661 14.550 1.00 0.00 O ATOM 243 CB SER A 351 26.885 -2.114 14.095 1.00 0.00 C ATOM 244 OG SER A 351 26.758 -1.237 15.205 1.00 0.00 O ATOM 0 H SER A 351 26.902 0.182 13.206 1.00 0.00 H new ATOM 0 HA SER A 351 26.141 -2.236 12.080 1.00 0.00 H new ATOM 0 HB2 SER A 351 26.656 -3.136 14.397 1.00 0.00 H new ATOM 0 HB3 SER A 351 27.912 -2.111 13.730 1.00 0.00 H new ATOM 0 HG SER A 351 25.809 -1.103 15.409 1.00 0.00 H new ATOM 250 N GLY A 352 23.695 -2.449 12.483 1.00 0.00 N ATOM 251 CA GLY A 352 22.294 -2.738 12.764 1.00 0.00 C ATOM 252 C GLY A 352 21.435 -2.351 11.570 1.00 0.00 C ATOM 253 O GLY A 352 20.508 -3.067 11.197 1.00 0.00 O ATOM 0 H GLY A 352 23.994 -2.678 11.535 1.00 0.00 H new ATOM 0 HA2 GLY A 352 22.170 -3.798 12.984 1.00 0.00 H new ATOM 0 HA3 GLY A 352 21.971 -2.189 13.648 1.00 0.00 H new ATOM 257 N ILE A 353 21.766 -1.215 10.970 1.00 0.00 N ATOM 258 CA ILE A 353 21.040 -0.732 9.805 1.00 0.00 C ATOM 259 C ILE A 353 21.782 -1.122 8.531 1.00 0.00 C ATOM 260 O ILE A 353 21.172 -1.494 7.529 1.00 0.00 O ATOM 261 CB ILE A 353 20.910 0.791 9.869 1.00 0.00 C ATOM 262 CG1 ILE A 353 20.432 1.213 11.265 1.00 0.00 C ATOM 263 CG2 ILE A 353 19.906 1.262 8.818 1.00 0.00 C ATOM 264 CD1 ILE A 353 19.198 0.400 11.665 1.00 0.00 C ATOM 0 H ILE A 353 22.532 -0.612 11.271 1.00 0.00 H new ATOM 0 HA ILE A 353 20.047 -1.182 9.797 1.00 0.00 H new ATOM 0 HB ILE A 353 21.881 1.244 9.671 1.00 0.00 H new ATOM 0 HG12 ILE A 353 21.229 1.061 11.993 1.00 0.00 H new ATOM 0 HG13 ILE A 353 20.194 2.277 11.271 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.813 2.347 8.864 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.252 0.969 7.827 1.00 0.00 H new ATOM 0 HG23 ILE A 353 18.935 0.807 9.013 1.00 0.00 H new ATOM 0 HD11 ILE A 353 18.866 0.707 12.657 1.00 0.00 H new ATOM 0 HD12 ILE A 353 18.398 0.574 10.945 1.00 0.00 H new ATOM 0 HD13 ILE A 353 19.450 -0.660 11.678 1.00 0.00 H new ATOM 276 N MET A 354 23.105 -1.024 8.588 1.00 0.00 N ATOM 277 CA MET A 354 23.954 -1.350 7.450 1.00 0.00 C ATOM 278 C MET A 354 23.963 -2.849 7.180 1.00 0.00 C ATOM 279 O MET A 354 24.201 -3.287 6.054 1.00 0.00 O ATOM 280 CB MET A 354 25.383 -0.877 7.719 1.00 0.00 C ATOM 281 CG MET A 354 25.935 -1.603 8.947 1.00 0.00 C ATOM 282 SD MET A 354 26.614 -3.204 8.445 1.00 0.00 S ATOM 283 CE MET A 354 27.340 -3.659 10.038 1.00 0.00 C ATOM 0 H MET A 354 23.615 -0.719 9.417 1.00 0.00 H new ATOM 0 HA MET A 354 23.552 -0.843 6.573 1.00 0.00 H new ATOM 0 HB2 MET A 354 26.013 -1.075 6.852 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.397 0.200 7.883 1.00 0.00 H new ATOM 0 HG2 MET A 354 26.709 -1.000 9.422 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.145 -1.746 9.684 1.00 0.00 H new ATOM 0 HE1 MET A 354 28.114 -4.411 9.884 1.00 0.00 H new ATOM 0 HE2 MET A 354 27.779 -2.776 10.503 1.00 0.00 H new ATOM 0 HE3 MET A 354 26.565 -4.065 10.688 1.00 0.00 H new ATOM 293 N ALA A 355 23.707 -3.631 8.219 1.00 0.00 N ATOM 294 CA ALA A 355 23.691 -5.081 8.085 1.00 0.00 C ATOM 295 C ALA A 355 22.407 -5.529 7.400 1.00 0.00 C ATOM 296 O ALA A 355 22.289 -6.675 6.965 1.00 0.00 O ATOM 297 CB ALA A 355 23.797 -5.729 9.465 1.00 0.00 C ATOM 0 H ALA A 355 23.509 -3.289 9.159 1.00 0.00 H new ATOM 0 HA ALA A 355 24.541 -5.390 7.477 1.00 0.00 H new ATOM 0 HB1 ALA A 355 23.785 -6.814 9.359 1.00 0.00 H new ATOM 0 HB2 ALA A 355 24.728 -5.421 9.941 1.00 0.00 H new ATOM 0 HB3 ALA A 355 22.954 -5.415 10.080 1.00 0.00 H new ATOM 303 N LEU A 356 21.453 -4.607 7.304 1.00 0.00 N ATOM 304 CA LEU A 356 20.174 -4.896 6.666 1.00 0.00 C ATOM 305 C LEU A 356 19.952 -3.962 5.484 1.00 0.00 C ATOM 306 O LEU A 356 19.092 -4.222 4.644 1.00 0.00 O ATOM 307 CB LEU A 356 19.024 -4.725 7.660 1.00 0.00 C ATOM 308 CG LEU A 356 19.548 -4.153 8.976 1.00 0.00 C ATOM 309 CD1 LEU A 356 18.362 -3.781 9.871 1.00 0.00 C ATOM 310 CD2 LEU A 356 20.410 -5.200 9.689 1.00 0.00 C ATOM 0 H LEU A 356 21.542 -3.655 7.660 1.00 0.00 H new ATOM 0 HA LEU A 356 20.197 -5.929 6.318 1.00 0.00 H new ATOM 0 HB2 LEU A 356 18.267 -4.061 7.242 1.00 0.00 H new ATOM 0 HB3 LEU A 356 18.542 -5.686 7.839 1.00 0.00 H new ATOM 0 HG LEU A 356 20.151 -3.268 8.772 1.00 0.00 H new ATOM 0 HD11 LEU A 356 18.730 -3.372 10.812 1.00 0.00 H new ATOM 0 HD12 LEU A 356 17.746 -3.036 9.368 1.00 0.00 H new ATOM 0 HD13 LEU A 356 17.764 -4.670 10.071 1.00 0.00 H new ATOM 0 HD21 LEU A 356 20.782 -4.788 10.627 1.00 0.00 H new ATOM 0 HD22 LEU A 356 19.810 -6.086 9.895 1.00 0.00 H new ATOM 0 HD23 LEU A 356 21.253 -5.472 9.053 1.00 0.00 H new ATOM 322 N ILE A 357 20.725 -2.874 5.438 1.00 0.00 N ATOM 323 CA ILE A 357 20.605 -1.894 4.350 1.00 0.00 C ATOM 324 C ILE A 357 20.210 -2.587 3.050 1.00 0.00 C ATOM 325 O ILE A 357 19.350 -2.105 2.311 1.00 0.00 O ATOM 326 CB ILE A 357 21.938 -1.138 4.161 1.00 0.00 C ATOM 327 CG1 ILE A 357 21.830 0.236 4.841 1.00 0.00 C ATOM 328 CG2 ILE A 357 22.254 -0.945 2.664 1.00 0.00 C ATOM 329 CD1 ILE A 357 23.172 0.970 4.771 1.00 0.00 C ATOM 0 H ILE A 357 21.436 -2.648 6.134 1.00 0.00 H new ATOM 0 HA ILE A 357 19.827 -1.178 4.615 1.00 0.00 H new ATOM 0 HB ILE A 357 22.742 -1.722 4.609 1.00 0.00 H new ATOM 0 HG12 ILE A 357 21.057 0.830 4.354 1.00 0.00 H new ATOM 0 HG13 ILE A 357 21.529 0.112 5.881 1.00 0.00 H new ATOM 0 HG21 ILE A 357 23.198 -0.410 2.557 1.00 0.00 H new ATOM 0 HG22 ILE A 357 22.332 -1.919 2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 357 21.456 -0.370 2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 357 23.081 1.942 5.256 1.00 0.00 H new ATOM 0 HD12 ILE A 357 23.936 0.381 5.279 1.00 0.00 H new ATOM 0 HD13 ILE A 357 23.456 1.111 3.728 1.00 0.00 H new ATOM 341 N ALA A 358 20.853 -3.716 2.777 1.00 0.00 N ATOM 342 CA ALA A 358 20.574 -4.468 1.560 1.00 0.00 C ATOM 343 C ALA A 358 19.478 -5.504 1.800 1.00 0.00 C ATOM 344 O ALA A 358 18.727 -5.848 0.888 1.00 0.00 O ATOM 345 CB ALA A 358 21.846 -5.168 1.081 1.00 0.00 C ATOM 0 H ALA A 358 21.567 -4.129 3.378 1.00 0.00 H new ATOM 0 HA ALA A 358 20.230 -3.770 0.796 1.00 0.00 H new ATOM 0 HB1 ALA A 358 21.632 -5.729 0.171 1.00 0.00 H new ATOM 0 HB2 ALA A 358 22.616 -4.424 0.876 1.00 0.00 H new ATOM 0 HB3 ALA A 358 22.198 -5.851 1.854 1.00 0.00 H new ATOM 351 N SER A 359 19.394 -5.997 3.030 1.00 0.00 N ATOM 352 CA SER A 359 18.386 -6.994 3.376 1.00 0.00 C ATOM 353 C SER A 359 17.063 -6.322 3.732 1.00 0.00 C ATOM 354 O SER A 359 16.089 -6.993 4.075 1.00 0.00 O ATOM 355 CB SER A 359 18.869 -7.834 4.559 1.00 0.00 C ATOM 356 OG SER A 359 18.692 -9.212 4.258 1.00 0.00 O ATOM 0 H SER A 359 20.006 -5.726 3.800 1.00 0.00 H new ATOM 0 HA SER A 359 18.229 -7.639 2.511 1.00 0.00 H new ATOM 0 HB2 SER A 359 19.919 -7.626 4.763 1.00 0.00 H new ATOM 0 HB3 SER A 359 18.312 -7.572 5.458 1.00 0.00 H new ATOM 0 HG SER A 359 19.002 -9.754 5.013 1.00 0.00 H new ATOM 362 N GLY A 360 17.036 -4.995 3.653 1.00 0.00 N ATOM 363 CA GLY A 360 15.827 -4.245 3.972 1.00 0.00 C ATOM 364 C GLY A 360 15.693 -3.017 3.079 1.00 0.00 C ATOM 365 O GLY A 360 15.649 -1.886 3.566 1.00 0.00 O ATOM 0 H GLY A 360 17.831 -4.421 3.373 1.00 0.00 H new ATOM 0 HA2 GLY A 360 14.954 -4.886 3.848 1.00 0.00 H new ATOM 0 HA3 GLY A 360 15.851 -3.938 5.018 1.00 0.00 H new ATOM 369 N VAL A 361 15.627 -3.246 1.773 1.00 0.00 N ATOM 370 CA VAL A 361 15.495 -2.149 0.822 1.00 0.00 C ATOM 371 C VAL A 361 15.215 -2.689 -0.576 1.00 0.00 C ATOM 372 O VAL A 361 15.229 -1.942 -1.556 1.00 0.00 O ATOM 373 CB VAL A 361 16.777 -1.315 0.807 1.00 0.00 C ATOM 374 CG1 VAL A 361 17.787 -1.943 -0.157 1.00 0.00 C ATOM 375 CG2 VAL A 361 16.453 0.108 0.350 1.00 0.00 C ATOM 0 H VAL A 361 15.662 -4.174 1.351 1.00 0.00 H new ATOM 0 HA VAL A 361 14.660 -1.520 1.130 1.00 0.00 H new ATOM 0 HB VAL A 361 17.203 -1.288 1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 361 18.700 -1.347 -0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 361 18.019 -2.957 0.169 1.00 0.00 H new ATOM 0 HG13 VAL A 361 17.363 -1.972 -1.161 1.00 0.00 H new ATOM 0 HG21 VAL A 361 17.366 0.703 0.339 1.00 0.00 H new ATOM 0 HG22 VAL A 361 16.026 0.080 -0.652 1.00 0.00 H new ATOM 0 HG23 VAL A 361 15.736 0.556 1.037 1.00 0.00 H new ATOM 385 N VAL A 362 14.957 -3.991 -0.658 1.00 0.00 N ATOM 386 CA VAL A 362 14.673 -4.629 -1.938 1.00 0.00 C ATOM 387 C VAL A 362 13.187 -4.958 -2.050 1.00 0.00 C ATOM 388 O VAL A 362 12.799 -5.875 -2.774 1.00 0.00 O ATOM 389 CB VAL A 362 15.491 -5.913 -2.070 1.00 0.00 C ATOM 390 CG1 VAL A 362 15.691 -6.246 -3.549 1.00 0.00 C ATOM 391 CG2 VAL A 362 16.855 -5.715 -1.405 1.00 0.00 C ATOM 0 H VAL A 362 14.939 -4.622 0.143 1.00 0.00 H new ATOM 0 HA VAL A 362 14.944 -3.940 -2.738 1.00 0.00 H new ATOM 0 HB VAL A 362 14.961 -6.732 -1.584 1.00 0.00 H new ATOM 0 HG11 VAL A 362 16.275 -7.162 -3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 362 14.720 -6.385 -4.025 1.00 0.00 H new ATOM 0 HG13 VAL A 362 16.221 -5.428 -4.038 1.00 0.00 H new ATOM 0 HG21 VAL A 362 17.441 -6.629 -1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 362 17.382 -4.895 -1.893 1.00 0.00 H new ATOM 0 HG23 VAL A 362 16.715 -5.479 -0.350 1.00 0.00 H new ATOM 401 N MET A 363 12.366 -4.203 -1.326 1.00 0.00 N ATOM 402 CA MET A 363 10.923 -4.418 -1.342 1.00 0.00 C ATOM 403 C MET A 363 10.190 -3.127 -1.686 1.00 0.00 C ATOM 404 O MET A 363 9.526 -3.037 -2.719 1.00 0.00 O ATOM 405 CB MET A 363 10.453 -4.909 0.025 1.00 0.00 C ATOM 406 CG MET A 363 10.532 -6.436 0.076 1.00 0.00 C ATOM 407 SD MET A 363 10.076 -7.009 1.731 1.00 0.00 S ATOM 408 CE MET A 363 10.946 -8.595 1.670 1.00 0.00 C ATOM 0 H MET A 363 12.674 -3.440 -0.723 1.00 0.00 H new ATOM 0 HA MET A 363 10.700 -5.168 -2.101 1.00 0.00 H new ATOM 0 HB2 MET A 363 11.072 -4.476 0.811 1.00 0.00 H new ATOM 0 HB3 MET A 363 9.430 -4.581 0.208 1.00 0.00 H new ATOM 0 HG2 MET A 363 9.864 -6.870 -0.668 1.00 0.00 H new ATOM 0 HG3 MET A 363 11.541 -6.767 -0.170 1.00 0.00 H new ATOM 0 HE1 MET A 363 10.797 -9.128 2.609 1.00 0.00 H new ATOM 0 HE2 MET A 363 10.554 -9.193 0.847 1.00 0.00 H new ATOM 0 HE3 MET A 363 12.011 -8.420 1.517 1.00 0.00 H new ATOM 418 N ARG A 364 10.312 -2.136 -0.806 1.00 0.00 N ATOM 419 CA ARG A 364 9.655 -0.852 -1.014 1.00 0.00 C ATOM 420 C ARG A 364 10.670 0.287 -1.006 1.00 0.00 C ATOM 421 O ARG A 364 10.523 1.257 -0.261 1.00 0.00 O ATOM 422 CB ARG A 364 8.616 -0.617 0.085 1.00 0.00 C ATOM 423 CG ARG A 364 9.311 -0.583 1.447 1.00 0.00 C ATOM 424 CD ARG A 364 8.638 -1.582 2.389 1.00 0.00 C ATOM 425 NE ARG A 364 9.238 -1.507 3.716 1.00 0.00 N ATOM 426 CZ ARG A 364 9.184 -2.538 4.554 1.00 0.00 C ATOM 427 NH1 ARG A 364 8.588 -3.641 4.194 1.00 0.00 N ATOM 428 NH2 ARG A 364 9.730 -2.446 5.736 1.00 0.00 N ATOM 0 H ARG A 364 10.858 -2.199 0.054 1.00 0.00 H new ATOM 0 HA ARG A 364 9.164 -0.873 -1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 364 8.092 0.322 -0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.867 -1.409 0.067 1.00 0.00 H new ATOM 0 HG2 ARG A 364 10.367 -0.828 1.334 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.260 0.421 1.868 1.00 0.00 H new ATOM 0 HD2 ARG A 364 7.571 -1.371 2.452 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.740 -2.592 1.992 1.00 0.00 H new ATOM 0 HE ARG A 364 9.707 -0.649 4.006 1.00 0.00 H new ATOM 0 HH11 ARG A 364 8.163 -3.713 3.269 1.00 0.00 H new ATOM 0 HH12 ARG A 364 8.547 -4.432 4.837 1.00 0.00 H new ATOM 0 HH21 ARG A 364 10.198 -1.584 6.016 1.00 0.00 H new ATOM 0 HH22 ARG A 364 9.689 -3.236 6.380 1.00 0.00 H new ATOM 442 N PRO A 365 11.685 0.190 -1.821 1.00 0.00 N ATOM 443 CA PRO A 365 12.747 1.236 -1.920 1.00 0.00 C ATOM 444 C PRO A 365 12.186 2.571 -2.402 1.00 0.00 C ATOM 445 O PRO A 365 12.534 3.630 -1.879 1.00 0.00 O ATOM 446 CB PRO A 365 13.736 0.664 -2.940 1.00 0.00 C ATOM 447 CG PRO A 365 12.966 -0.358 -3.708 1.00 0.00 C ATOM 448 CD PRO A 365 11.937 -0.928 -2.741 1.00 0.00 C ATOM 0 HA PRO A 365 13.204 1.446 -0.953 1.00 0.00 H new ATOM 0 HB2 PRO A 365 14.117 1.445 -3.598 1.00 0.00 H new ATOM 0 HB3 PRO A 365 14.597 0.216 -2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 365 12.480 0.091 -4.574 1.00 0.00 H new ATOM 0 HG3 PRO A 365 13.625 -1.142 -4.082 1.00 0.00 H new ATOM 0 HD2 PRO A 365 11.028 -1.238 -3.257 1.00 0.00 H new ATOM 0 HD3 PRO A 365 12.319 -1.803 -2.216 1.00 0.00 H new ATOM 456 N LYS A 366 11.317 2.510 -3.406 1.00 0.00 N ATOM 457 CA LYS A 366 10.712 3.717 -3.956 1.00 0.00 C ATOM 458 C LYS A 366 11.790 4.709 -4.382 1.00 0.00 C ATOM 459 O LYS A 366 11.564 5.919 -4.393 1.00 0.00 O ATOM 460 CB LYS A 366 9.800 4.368 -2.914 1.00 0.00 C ATOM 461 CG LYS A 366 8.835 3.321 -2.354 1.00 0.00 C ATOM 462 CD LYS A 366 7.946 3.964 -1.288 1.00 0.00 C ATOM 463 CE LYS A 366 8.521 3.674 0.100 1.00 0.00 C ATOM 464 NZ LYS A 366 9.910 4.206 0.183 1.00 0.00 N ATOM 0 H LYS A 366 11.018 1.643 -3.853 1.00 0.00 H new ATOM 0 HA LYS A 366 10.123 3.439 -4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 366 10.397 4.795 -2.108 1.00 0.00 H new ATOM 0 HB3 LYS A 366 9.242 5.188 -3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 366 8.221 2.911 -3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 366 9.393 2.490 -1.924 1.00 0.00 H new ATOM 0 HD2 LYS A 366 7.886 5.040 -1.451 1.00 0.00 H new ATOM 0 HD3 LYS A 366 6.931 3.573 -1.362 1.00 0.00 H new ATOM 0 HE2 LYS A 366 7.898 4.134 0.867 1.00 0.00 H new ATOM 0 HE3 LYS A 366 8.519 2.601 0.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 10.228 4.194 1.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 10.544 3.613 -0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 9.930 5.182 -0.176 1.00 0.00 H new ATOM 478 N LYS A 367 12.962 4.189 -4.733 1.00 0.00 N ATOM 479 CA LYS A 367 14.067 5.039 -5.158 1.00 0.00 C ATOM 480 C LYS A 367 14.443 6.022 -4.054 1.00 0.00 C ATOM 481 O LYS A 367 13.623 6.340 -3.194 1.00 0.00 O ATOM 482 CB LYS A 367 13.676 5.812 -6.420 1.00 0.00 C ATOM 483 CG LYS A 367 12.892 4.893 -7.358 1.00 0.00 C ATOM 484 CD LYS A 367 12.927 5.464 -8.778 1.00 0.00 C ATOM 485 CE LYS A 367 12.132 4.552 -9.715 1.00 0.00 C ATOM 486 NZ LYS A 367 12.986 3.404 -10.133 1.00 0.00 N ATOM 0 H LYS A 367 13.170 3.190 -4.732 1.00 0.00 H new ATOM 0 HA LYS A 367 14.927 4.404 -5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 367 13.072 6.680 -6.155 1.00 0.00 H new ATOM 0 HB3 LYS A 367 14.569 6.186 -6.922 1.00 0.00 H new ATOM 0 HG2 LYS A 367 13.322 3.891 -7.347 1.00 0.00 H new ATOM 0 HG3 LYS A 367 11.861 4.801 -7.017 1.00 0.00 H new ATOM 0 HD2 LYS A 367 12.505 6.469 -8.788 1.00 0.00 H new ATOM 0 HD3 LYS A 367 13.958 5.547 -9.123 1.00 0.00 H new ATOM 0 HE2 LYS A 367 11.236 4.188 -9.212 1.00 0.00 H new ATOM 0 HE3 LYS A 367 11.802 5.111 -10.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 12.446 2.784 -10.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 13.828 3.760 -10.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 13.280 2.866 -9.293 1.00 0.00 H new HETATM 500 N NH2 A 368 15.648 6.524 -4.025 1.00 0.00 N TER 503 NH2 A 368