USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=11 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 180:sc= -0.124 USER MOD Single : A 339 TYR OH : rot -20:sc= -2.46! USER MOD Single : A 340 MET CE :methyl 171:sc= -3.71! (180deg=-4.28) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -1:sc= 0.708! USER MOD Single : A 349 HIS :FLIP no HD1:sc= -2.13 F(o=-4.2,f=-2.1) USER MOD Single : A 351 SER OG : rot 180:sc= 0 USER MOD Single : A 354 MET CE :methyl 168:sc= -1.31 (180deg=-2.3!) USER MOD Single : A 359 SER OG : rot 180:sc= -0.303 USER MOD Single : A 363 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 366 LYS NZ :NH3+ 167:sc= -0.341 (180deg=-0.565) USER MOD Single : A 367 LYS NZ :NH3+ -140:sc= -0.405 (180deg=-1.43!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 36.099 9.514 -8.829 1.00 0.00 C HETATM 2 O ACE A 336 37.311 9.375 -8.987 1.00 0.00 O HETATM 3 CH3 ACE A 336 35.163 9.621 -10.027 1.00 0.00 C HETATM 0 H1 ACE A 336 34.437 8.809 -9.995 1.00 0.00 H new HETATM 0 H2 ACE A 336 34.640 10.577 -9.996 1.00 0.00 H new HETATM 0 H3 ACE A 336 35.742 9.554 -10.948 1.00 0.00 H new ATOM 7 N LYS A 337 35.526 9.579 -7.631 1.00 0.00 N ATOM 8 CA LYS A 337 36.318 9.489 -6.406 1.00 0.00 C ATOM 9 C LYS A 337 35.416 9.404 -5.176 1.00 0.00 C ATOM 10 O LYS A 337 35.833 9.743 -4.069 1.00 0.00 O ATOM 11 CB LYS A 337 37.249 10.707 -6.289 1.00 0.00 C ATOM 12 CG LYS A 337 36.454 11.973 -5.929 1.00 0.00 C ATOM 13 CD LYS A 337 35.271 12.147 -6.884 1.00 0.00 C ATOM 14 CE LYS A 337 34.749 13.583 -6.789 1.00 0.00 C ATOM 15 NZ LYS A 337 35.366 14.407 -7.867 1.00 0.00 N ATOM 0 H LYS A 337 34.524 9.693 -7.481 1.00 0.00 H new ATOM 0 HA LYS A 337 36.918 8.580 -6.455 1.00 0.00 H new ATOM 0 HB2 LYS A 337 38.006 10.519 -5.527 1.00 0.00 H new ATOM 0 HB3 LYS A 337 37.776 10.859 -7.231 1.00 0.00 H new ATOM 0 HG2 LYS A 337 36.094 11.905 -4.902 1.00 0.00 H new ATOM 0 HG3 LYS A 337 37.104 12.846 -5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 337 35.579 11.927 -7.906 1.00 0.00 H new ATOM 0 HD3 LYS A 337 34.479 11.443 -6.631 1.00 0.00 H new ATOM 0 HE2 LYS A 337 33.663 13.594 -6.884 1.00 0.00 H new ATOM 0 HE3 LYS A 337 34.988 14.004 -5.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 35.012 15.383 -7.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 36.400 14.406 -7.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 35.117 14.008 -8.795 1.00 0.00 H new ATOM 29 N SER A 338 34.180 8.946 -5.376 1.00 0.00 N ATOM 30 CA SER A 338 33.230 8.822 -4.274 1.00 0.00 C ATOM 31 C SER A 338 32.669 7.406 -4.195 1.00 0.00 C ATOM 32 O SER A 338 32.818 6.740 -3.182 1.00 0.00 O ATOM 33 CB SER A 338 32.083 9.815 -4.463 1.00 0.00 C ATOM 34 OG SER A 338 31.532 9.655 -5.763 1.00 0.00 O ATOM 0 H SER A 338 33.817 8.657 -6.284 1.00 0.00 H new ATOM 0 HA SER A 338 33.756 9.040 -3.344 1.00 0.00 H new ATOM 0 HB2 SER A 338 31.315 9.649 -3.707 1.00 0.00 H new ATOM 0 HB3 SER A 338 32.444 10.835 -4.332 1.00 0.00 H new ATOM 0 HG SER A 338 30.795 10.289 -5.886 1.00 0.00 H new ATOM 40 N TYR A 339 32.032 6.964 -5.278 1.00 0.00 N ATOM 41 CA TYR A 339 31.430 5.620 -5.365 1.00 0.00 C ATOM 42 C TYR A 339 32.021 4.616 -4.353 1.00 0.00 C ATOM 43 O TYR A 339 31.704 4.657 -3.165 1.00 0.00 O ATOM 44 CB TYR A 339 31.608 5.088 -6.794 1.00 0.00 C ATOM 45 CG TYR A 339 32.917 5.586 -7.388 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.036 5.814 -6.576 1.00 0.00 C ATOM 47 CD2 TYR A 339 32.994 5.817 -8.766 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.230 6.272 -7.144 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.189 6.276 -9.334 1.00 0.00 C ATOM 50 CZ TYR A 339 35.307 6.503 -8.522 1.00 0.00 C ATOM 51 OH TYR A 339 36.487 6.949 -9.082 1.00 0.00 O ATOM 0 H TYR A 339 31.915 7.522 -6.124 1.00 0.00 H new ATOM 0 HA TYR A 339 30.374 5.720 -5.113 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.596 3.998 -6.787 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.773 5.412 -7.416 1.00 0.00 H new ATOM 0 HD1 TYR A 339 33.977 5.636 -5.512 1.00 0.00 H new ATOM 0 HD2 TYR A 339 32.131 5.641 -9.392 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.093 6.447 -6.518 1.00 0.00 H new ATOM 0 HE2 TYR A 339 34.248 6.455 -10.397 1.00 0.00 H new ATOM 0 HH TYR A 339 37.048 7.351 -8.386 1.00 0.00 H new ATOM 61 N MET A 340 32.867 3.708 -4.842 1.00 0.00 N ATOM 62 CA MET A 340 33.488 2.688 -3.997 1.00 0.00 C ATOM 63 C MET A 340 34.345 3.311 -2.901 1.00 0.00 C ATOM 64 O MET A 340 34.891 2.606 -2.053 1.00 0.00 O ATOM 65 CB MET A 340 34.367 1.784 -4.862 1.00 0.00 C ATOM 66 CG MET A 340 35.497 2.613 -5.486 1.00 0.00 C ATOM 67 SD MET A 340 35.970 1.886 -7.074 1.00 0.00 S ATOM 68 CE MET A 340 35.934 3.413 -8.044 1.00 0.00 C ATOM 0 H MET A 340 33.139 3.659 -5.824 1.00 0.00 H new ATOM 0 HA MET A 340 32.692 2.113 -3.523 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.784 0.978 -4.258 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.768 1.318 -5.645 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.171 3.643 -5.628 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.356 2.640 -4.816 1.00 0.00 H new ATOM 0 HE1 MET A 340 36.352 3.226 -9.033 1.00 0.00 H new ATOM 0 HE2 MET A 340 34.904 3.756 -8.144 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.524 4.178 -7.540 1.00 0.00 H new ATOM 78 N ALA A 341 34.475 4.628 -2.932 1.00 0.00 N ATOM 79 CA ALA A 341 35.286 5.329 -1.945 1.00 0.00 C ATOM 80 C ALA A 341 34.450 5.771 -0.749 1.00 0.00 C ATOM 81 O ALA A 341 34.971 5.968 0.349 1.00 0.00 O ATOM 82 CB ALA A 341 35.905 6.564 -2.594 1.00 0.00 C ATOM 0 H ALA A 341 34.033 5.232 -3.625 1.00 0.00 H new ATOM 0 HA ALA A 341 36.059 4.646 -1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.513 7.094 -1.861 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.531 6.259 -3.433 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.113 7.222 -2.952 1.00 0.00 H new ATOM 88 N TYR A 342 33.161 5.956 -0.982 1.00 0.00 N ATOM 89 CA TYR A 342 32.259 6.413 0.060 1.00 0.00 C ATOM 90 C TYR A 342 31.427 5.268 0.636 1.00 0.00 C ATOM 91 O TYR A 342 31.322 5.124 1.854 1.00 0.00 O ATOM 92 CB TYR A 342 31.352 7.503 -0.517 1.00 0.00 C ATOM 93 CG TYR A 342 30.011 6.913 -0.877 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.026 6.751 0.104 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.759 6.518 -2.196 1.00 0.00 C ATOM 96 CE1 TYR A 342 27.788 6.193 -0.234 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.521 5.959 -2.533 1.00 0.00 C ATOM 98 CZ TYR A 342 27.535 5.797 -1.553 1.00 0.00 C ATOM 99 OH TYR A 342 26.314 5.246 -1.887 1.00 0.00 O ATOM 0 H TYR A 342 32.716 5.796 -1.886 1.00 0.00 H new ATOM 0 HA TYR A 342 32.850 6.816 0.882 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.224 8.305 0.210 1.00 0.00 H new ATOM 0 HB3 TYR A 342 31.814 7.944 -1.400 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.221 7.056 1.121 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.519 6.644 -2.953 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.028 6.068 0.523 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.326 5.652 -3.550 1.00 0.00 H new ATOM 0 HH TYR A 342 26.304 5.028 -2.842 1.00 0.00 H new ATOM 109 N LEU A 343 30.826 4.458 -0.236 1.00 0.00 N ATOM 110 CA LEU A 343 30.003 3.345 0.229 1.00 0.00 C ATOM 111 C LEU A 343 30.834 2.373 1.061 1.00 0.00 C ATOM 112 O LEU A 343 30.290 1.563 1.812 1.00 0.00 O ATOM 113 CB LEU A 343 29.359 2.616 -0.960 1.00 0.00 C ATOM 114 CG LEU A 343 30.385 1.719 -1.666 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.249 0.270 -1.178 1.00 0.00 C ATOM 116 CD2 LEU A 343 30.127 1.758 -3.174 1.00 0.00 C ATOM 0 H LEU A 343 30.892 4.549 -1.250 1.00 0.00 H new ATOM 0 HA LEU A 343 29.210 3.747 0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.520 2.013 -0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 343 28.958 3.344 -1.666 1.00 0.00 H new ATOM 0 HG LEU A 343 31.388 2.081 -1.441 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.982 -0.356 -1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.422 0.231 -0.103 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.246 -0.095 -1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.852 1.123 -3.684 1.00 0.00 H new ATOM 0 HD22 LEU A 343 29.120 1.396 -3.380 1.00 0.00 H new ATOM 0 HD23 LEU A 343 30.226 2.782 -3.534 1.00 0.00 H new ATOM 128 N SER A 344 32.151 2.463 0.929 1.00 0.00 N ATOM 129 CA SER A 344 33.045 1.591 1.681 1.00 0.00 C ATOM 130 C SER A 344 33.389 2.223 3.026 1.00 0.00 C ATOM 131 O SER A 344 34.141 1.653 3.816 1.00 0.00 O ATOM 132 CB SER A 344 34.327 1.343 0.887 1.00 0.00 C ATOM 133 OG SER A 344 35.285 0.712 1.727 1.00 0.00 O ATOM 0 H SER A 344 32.622 3.126 0.313 1.00 0.00 H new ATOM 0 HA SER A 344 32.540 0.640 1.853 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.116 0.716 0.021 1.00 0.00 H new ATOM 0 HB3 SER A 344 34.723 2.286 0.509 1.00 0.00 H new ATOM 0 HG SER A 344 34.907 0.593 2.623 1.00 0.00 H new ATOM 139 N ALA A 345 32.829 3.405 3.272 1.00 0.00 N ATOM 140 CA ALA A 345 33.074 4.122 4.520 1.00 0.00 C ATOM 141 C ALA A 345 31.765 4.357 5.267 1.00 0.00 C ATOM 142 O ALA A 345 31.643 5.307 6.040 1.00 0.00 O ATOM 143 CB ALA A 345 33.739 5.466 4.223 1.00 0.00 C ATOM 0 H ALA A 345 32.204 3.885 2.625 1.00 0.00 H new ATOM 0 HA ALA A 345 33.733 3.518 5.144 1.00 0.00 H new ATOM 0 HB1 ALA A 345 33.920 5.997 5.158 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.687 5.298 3.712 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.085 6.063 3.587 1.00 0.00 H new ATOM 149 N GLU A 346 30.788 3.488 5.028 1.00 0.00 N ATOM 150 CA GLU A 346 29.490 3.613 5.682 1.00 0.00 C ATOM 151 C GLU A 346 28.792 2.260 5.753 1.00 0.00 C ATOM 152 O GLU A 346 27.609 2.146 5.434 1.00 0.00 O ATOM 153 CB GLU A 346 28.611 4.595 4.909 1.00 0.00 C ATOM 154 CG GLU A 346 28.646 4.245 3.422 1.00 0.00 C ATOM 155 CD GLU A 346 27.227 4.176 2.867 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.490 5.129 3.060 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.899 3.172 2.257 1.00 0.00 O ATOM 0 H GLU A 346 30.869 2.695 4.391 1.00 0.00 H new ATOM 0 HA GLU A 346 29.650 3.982 6.695 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.587 4.553 5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 346 28.964 5.615 5.062 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.222 4.993 2.878 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.149 3.289 3.277 1.00 0.00 H new ATOM 164 N LEU A 347 29.535 1.241 6.172 1.00 0.00 N ATOM 165 CA LEU A 347 28.986 -0.106 6.285 1.00 0.00 C ATOM 166 C LEU A 347 29.180 -0.644 7.699 1.00 0.00 C ATOM 167 O LEU A 347 28.795 -1.772 8.004 1.00 0.00 O ATOM 168 CB LEU A 347 29.671 -1.033 5.278 1.00 0.00 C ATOM 169 CG LEU A 347 31.172 -1.083 5.568 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.557 -2.493 6.023 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.948 -0.729 4.297 1.00 0.00 C ATOM 0 H LEU A 347 30.516 1.321 6.438 1.00 0.00 H new ATOM 0 HA LEU A 347 27.918 -0.067 6.070 1.00 0.00 H new ATOM 0 HB2 LEU A 347 29.244 -2.034 5.341 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.498 -0.676 4.263 1.00 0.00 H new ATOM 0 HG LEU A 347 31.414 -0.368 6.354 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.627 -2.529 6.230 1.00 0.00 H new ATOM 0 HD12 LEU A 347 31.004 -2.747 6.927 1.00 0.00 H new ATOM 0 HD13 LEU A 347 31.315 -3.208 5.237 1.00 0.00 H new ATOM 0 HD21 LEU A 347 33.018 -0.764 4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.705 -1.445 3.511 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.674 0.274 3.971 1.00 0.00 H new ATOM 183 N PHE A 348 29.775 0.178 8.555 1.00 0.00 N ATOM 184 CA PHE A 348 30.013 -0.213 9.940 1.00 0.00 C ATOM 185 C PHE A 348 29.681 0.944 10.876 1.00 0.00 C ATOM 186 O PHE A 348 29.657 0.785 12.096 1.00 0.00 O ATOM 187 CB PHE A 348 31.478 -0.619 10.124 1.00 0.00 C ATOM 188 CG PHE A 348 32.315 -0.007 9.022 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.251 1.369 8.780 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.150 -0.818 8.243 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.022 1.938 7.760 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.922 -0.249 7.222 1.00 0.00 C ATOM 193 CZ PHE A 348 33.857 1.128 6.981 1.00 0.00 C ATOM 0 H PHE A 348 30.100 1.115 8.317 1.00 0.00 H new ATOM 0 HA PHE A 348 29.372 -1.061 10.180 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.839 -0.286 11.097 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.570 -1.705 10.105 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.606 1.993 9.381 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.199 -1.881 8.429 1.00 0.00 H new ATOM 0 HE1 PHE A 348 32.973 3.001 7.574 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.567 -0.873 6.621 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.452 1.566 6.193 1.00 0.00 H new ATOM 203 N HIS A 349 29.437 2.113 10.291 1.00 0.00 N ATOM 204 CA HIS A 349 29.120 3.299 11.071 1.00 0.00 C ATOM 205 C HIS A 349 27.882 3.068 11.935 1.00 0.00 C ATOM 206 O HIS A 349 27.599 3.850 12.843 1.00 0.00 O ATOM 207 CB HIS A 349 28.895 4.496 10.143 1.00 0.00 C ATOM 208 CG HIS A 349 27.737 4.230 9.215 1.00 0.00 C ATOM 209 ND1 HIS A 349 27.419 3.155 8.422 1.00 0.00 N flip ATOM 210 CD2 HIS A 349 26.732 5.162 9.010 1.00 0.00 C flip ATOM 211 CE1 HIS A 349 26.237 3.416 7.734 1.00 0.00 C flip ATOM 212 NE2 HIS A 349 25.865 4.638 8.125 1.00 0.00 N flip ATOM 0 H HIS A 349 29.453 2.262 9.282 1.00 0.00 H new ATOM 0 HA HIS A 349 29.963 3.510 11.729 1.00 0.00 H new ATOM 0 HB2 HIS A 349 28.698 5.391 10.734 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.797 4.689 9.563 1.00 0.00 H new ATOM 0 HD2 HIS A 349 26.658 6.133 9.476 1.00 0.00 H new ATOM 0 HE1 HIS A 349 25.729 2.769 7.034 1.00 0.00 H new ATOM 0 HE2 HIS A 349 25.027 5.115 7.793 1.00 0.00 H new ATOM 220 N LEU A 350 27.155 1.991 11.647 1.00 0.00 N ATOM 221 CA LEU A 350 25.949 1.661 12.405 1.00 0.00 C ATOM 222 C LEU A 350 26.039 0.246 12.967 1.00 0.00 C ATOM 223 O LEU A 350 25.070 -0.512 12.921 1.00 0.00 O ATOM 224 CB LEU A 350 24.719 1.770 11.504 1.00 0.00 C ATOM 225 CG LEU A 350 24.637 3.178 10.913 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.463 3.250 9.933 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.427 4.203 12.033 1.00 0.00 C ATOM 0 H LEU A 350 27.378 1.335 10.899 1.00 0.00 H new ATOM 0 HA LEU A 350 25.861 2.366 13.232 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.776 1.032 10.704 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.817 1.552 12.076 1.00 0.00 H new ATOM 0 HG LEU A 350 25.567 3.402 10.391 1.00 0.00 H new ATOM 0 HD11 LEU A 350 23.403 4.253 9.511 1.00 0.00 H new ATOM 0 HD12 LEU A 350 23.613 2.527 9.131 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.536 3.021 10.459 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.370 5.204 11.604 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.500 3.980 12.561 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.262 4.155 12.732 1.00 0.00 H new ATOM 239 N SER A 351 27.206 -0.106 13.497 1.00 0.00 N ATOM 240 CA SER A 351 27.403 -1.436 14.061 1.00 0.00 C ATOM 241 C SER A 351 26.201 -1.843 14.906 1.00 0.00 C ATOM 242 O SER A 351 26.096 -1.470 16.075 1.00 0.00 O ATOM 243 CB SER A 351 28.666 -1.455 14.922 1.00 0.00 C ATOM 244 OG SER A 351 28.640 -2.597 15.770 1.00 0.00 O ATOM 0 H SER A 351 28.022 0.504 13.548 1.00 0.00 H new ATOM 0 HA SER A 351 27.512 -2.146 13.241 1.00 0.00 H new ATOM 0 HB2 SER A 351 29.552 -1.479 14.288 1.00 0.00 H new ATOM 0 HB3 SER A 351 28.726 -0.545 15.520 1.00 0.00 H new ATOM 0 HG SER A 351 29.449 -2.613 16.322 1.00 0.00 H new ATOM 250 N GLY A 352 25.294 -2.604 14.304 1.00 0.00 N ATOM 251 CA GLY A 352 24.098 -3.055 15.004 1.00 0.00 C ATOM 252 C GLY A 352 22.925 -3.129 14.039 1.00 0.00 C ATOM 253 O GLY A 352 22.160 -4.090 14.045 1.00 0.00 O ATOM 0 H GLY A 352 25.364 -2.920 13.337 1.00 0.00 H new ATOM 0 HA2 GLY A 352 24.275 -4.034 15.449 1.00 0.00 H new ATOM 0 HA3 GLY A 352 23.865 -2.371 15.820 1.00 0.00 H new ATOM 257 N ILE A 353 22.801 -2.106 13.204 1.00 0.00 N ATOM 258 CA ILE A 353 21.732 -2.057 12.218 1.00 0.00 C ATOM 259 C ILE A 353 22.241 -2.561 10.871 1.00 0.00 C ATOM 260 O ILE A 353 21.568 -3.329 10.184 1.00 0.00 O ATOM 261 CB ILE A 353 21.228 -0.623 12.070 1.00 0.00 C ATOM 262 CG1 ILE A 353 20.493 -0.207 13.345 1.00 0.00 C ATOM 263 CG2 ILE A 353 20.272 -0.537 10.878 1.00 0.00 C ATOM 264 CD1 ILE A 353 20.992 1.167 13.798 1.00 0.00 C ATOM 0 H ILE A 353 23.427 -1.301 13.190 1.00 0.00 H new ATOM 0 HA ILE A 353 20.914 -2.694 12.553 1.00 0.00 H new ATOM 0 HB ILE A 353 22.074 0.044 11.904 1.00 0.00 H new ATOM 0 HG12 ILE A 353 19.419 -0.174 13.163 1.00 0.00 H new ATOM 0 HG13 ILE A 353 20.661 -0.944 14.131 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.913 0.487 10.773 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.796 -0.833 9.969 1.00 0.00 H new ATOM 0 HG23 ILE A 353 19.425 -1.204 11.042 1.00 0.00 H new ATOM 0 HD11 ILE A 353 20.468 1.463 14.707 1.00 0.00 H new ATOM 0 HD12 ILE A 353 22.063 1.118 13.996 1.00 0.00 H new ATOM 0 HD13 ILE A 353 20.801 1.900 13.014 1.00 0.00 H new ATOM 276 N MET A 354 23.440 -2.115 10.511 1.00 0.00 N ATOM 277 CA MET A 354 24.064 -2.498 9.249 1.00 0.00 C ATOM 278 C MET A 354 24.404 -3.982 9.238 1.00 0.00 C ATOM 279 O MET A 354 24.524 -4.595 8.177 1.00 0.00 O ATOM 280 CB MET A 354 25.343 -1.686 9.035 1.00 0.00 C ATOM 281 CG MET A 354 26.366 -2.055 10.111 1.00 0.00 C ATOM 282 SD MET A 354 27.351 -3.466 9.545 1.00 0.00 S ATOM 283 CE MET A 354 28.128 -3.851 11.133 1.00 0.00 C ATOM 0 H MET A 354 24.003 -1.483 11.080 1.00 0.00 H new ATOM 0 HA MET A 354 23.357 -2.295 8.445 1.00 0.00 H new ATOM 0 HB2 MET A 354 25.752 -1.886 8.045 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.121 -0.620 9.079 1.00 0.00 H new ATOM 0 HG2 MET A 354 27.015 -1.204 10.319 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.857 -2.303 11.043 1.00 0.00 H new ATOM 0 HE1 MET A 354 28.619 -4.822 11.072 1.00 0.00 H new ATOM 0 HE2 MET A 354 28.866 -3.085 11.372 1.00 0.00 H new ATOM 0 HE3 MET A 354 27.367 -3.878 11.913 1.00 0.00 H new ATOM 293 N ALA A 355 24.562 -4.551 10.424 1.00 0.00 N ATOM 294 CA ALA A 355 24.894 -5.962 10.545 1.00 0.00 C ATOM 295 C ALA A 355 23.647 -6.818 10.358 1.00 0.00 C ATOM 296 O ALA A 355 23.734 -8.040 10.233 1.00 0.00 O ATOM 297 CB ALA A 355 25.512 -6.228 11.917 1.00 0.00 C ATOM 0 H ALA A 355 24.466 -4.059 11.313 1.00 0.00 H new ATOM 0 HA ALA A 355 25.614 -6.225 9.769 1.00 0.00 H new ATOM 0 HB1 ALA A 355 25.760 -7.286 12.005 1.00 0.00 H new ATOM 0 HB2 ALA A 355 26.418 -5.632 12.030 1.00 0.00 H new ATOM 0 HB3 ALA A 355 24.800 -5.956 12.696 1.00 0.00 H new ATOM 303 N LEU A 356 22.487 -6.162 10.330 1.00 0.00 N ATOM 304 CA LEU A 356 21.219 -6.862 10.146 1.00 0.00 C ATOM 305 C LEU A 356 20.482 -6.290 8.946 1.00 0.00 C ATOM 306 O LEU A 356 19.554 -6.910 8.428 1.00 0.00 O ATOM 307 CB LEU A 356 20.333 -6.720 11.387 1.00 0.00 C ATOM 308 CG LEU A 356 20.998 -5.802 12.409 1.00 0.00 C ATOM 309 CD1 LEU A 356 20.003 -5.490 13.530 1.00 0.00 C ATOM 310 CD2 LEU A 356 22.228 -6.492 13.005 1.00 0.00 C ATOM 0 H LEU A 356 22.401 -5.151 10.432 1.00 0.00 H new ATOM 0 HA LEU A 356 21.436 -7.918 9.983 1.00 0.00 H new ATOM 0 HB2 LEU A 356 19.361 -6.317 11.104 1.00 0.00 H new ATOM 0 HB3 LEU A 356 20.155 -7.700 11.830 1.00 0.00 H new ATOM 0 HG LEU A 356 21.305 -4.879 11.917 1.00 0.00 H new ATOM 0 HD11 LEU A 356 20.474 -4.834 14.262 1.00 0.00 H new ATOM 0 HD12 LEU A 356 19.126 -4.996 13.111 1.00 0.00 H new ATOM 0 HD13 LEU A 356 19.699 -6.417 14.016 1.00 0.00 H new ATOM 0 HD21 LEU A 356 22.698 -5.832 13.734 1.00 0.00 H new ATOM 0 HD22 LEU A 356 21.924 -7.417 13.496 1.00 0.00 H new ATOM 0 HD23 LEU A 356 22.938 -6.720 12.210 1.00 0.00 H new ATOM 322 N ILE A 357 20.901 -5.099 8.522 1.00 0.00 N ATOM 323 CA ILE A 357 20.278 -4.427 7.382 1.00 0.00 C ATOM 324 C ILE A 357 19.824 -5.444 6.340 1.00 0.00 C ATOM 325 O ILE A 357 18.698 -5.384 5.847 1.00 0.00 O ATOM 326 CB ILE A 357 21.279 -3.435 6.752 1.00 0.00 C ATOM 327 CG1 ILE A 357 21.022 -2.011 7.277 1.00 0.00 C ATOM 328 CG2 ILE A 357 21.182 -3.438 5.218 1.00 0.00 C ATOM 329 CD1 ILE A 357 19.636 -1.506 6.855 1.00 0.00 C ATOM 0 H ILE A 357 21.668 -4.580 8.950 1.00 0.00 H new ATOM 0 HA ILE A 357 19.402 -3.882 7.734 1.00 0.00 H new ATOM 0 HB ILE A 357 22.281 -3.755 7.036 1.00 0.00 H new ATOM 0 HG12 ILE A 357 21.100 -2.002 8.364 1.00 0.00 H new ATOM 0 HG13 ILE A 357 21.789 -1.336 6.897 1.00 0.00 H new ATOM 0 HG21 ILE A 357 21.900 -2.729 4.807 1.00 0.00 H new ATOM 0 HG22 ILE A 357 21.402 -4.437 4.841 1.00 0.00 H new ATOM 0 HG23 ILE A 357 20.175 -3.151 4.917 1.00 0.00 H new ATOM 0 HD11 ILE A 357 19.483 -0.498 7.240 1.00 0.00 H new ATOM 0 HD12 ILE A 357 19.569 -1.493 5.767 1.00 0.00 H new ATOM 0 HD13 ILE A 357 18.869 -2.168 7.257 1.00 0.00 H new ATOM 341 N ALA A 358 20.712 -6.373 6.004 1.00 0.00 N ATOM 342 CA ALA A 358 20.395 -7.394 5.012 1.00 0.00 C ATOM 343 C ALA A 358 19.795 -8.627 5.678 1.00 0.00 C ATOM 344 O ALA A 358 19.117 -9.426 5.033 1.00 0.00 O ATOM 345 CB ALA A 358 21.660 -7.785 4.247 1.00 0.00 C ATOM 0 H ALA A 358 21.650 -6.441 6.400 1.00 0.00 H new ATOM 0 HA ALA A 358 19.662 -6.984 4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 358 21.417 -8.548 3.508 1.00 0.00 H new ATOM 0 HB2 ALA A 358 22.066 -6.908 3.743 1.00 0.00 H new ATOM 0 HB3 ALA A 358 22.400 -8.178 4.944 1.00 0.00 H new ATOM 351 N SER A 359 20.050 -8.774 6.973 1.00 0.00 N ATOM 352 CA SER A 359 19.531 -9.913 7.720 1.00 0.00 C ATOM 353 C SER A 359 18.166 -9.585 8.318 1.00 0.00 C ATOM 354 O SER A 359 17.573 -10.404 9.020 1.00 0.00 O ATOM 355 CB SER A 359 20.503 -10.288 8.837 1.00 0.00 C ATOM 356 OG SER A 359 19.996 -9.821 10.079 1.00 0.00 O ATOM 0 H SER A 359 20.609 -8.123 7.524 1.00 0.00 H new ATOM 0 HA SER A 359 19.421 -10.754 7.036 1.00 0.00 H new ATOM 0 HB2 SER A 359 20.637 -11.369 8.870 1.00 0.00 H new ATOM 0 HB3 SER A 359 21.483 -9.851 8.644 1.00 0.00 H new ATOM 0 HG SER A 359 20.617 -10.062 10.797 1.00 0.00 H new ATOM 362 N GLY A 360 17.676 -8.380 8.039 1.00 0.00 N ATOM 363 CA GLY A 360 16.381 -7.952 8.557 1.00 0.00 C ATOM 364 C GLY A 360 15.559 -7.263 7.475 1.00 0.00 C ATOM 365 O GLY A 360 14.924 -6.238 7.722 1.00 0.00 O ATOM 0 H GLY A 360 18.152 -7.687 7.461 1.00 0.00 H new ATOM 0 HA2 GLY A 360 15.835 -8.815 8.939 1.00 0.00 H new ATOM 0 HA3 GLY A 360 16.528 -7.271 9.395 1.00 0.00 H new ATOM 369 N VAL A 361 15.570 -7.833 6.274 1.00 0.00 N ATOM 370 CA VAL A 361 14.818 -7.265 5.165 1.00 0.00 C ATOM 371 C VAL A 361 14.813 -8.219 3.974 1.00 0.00 C ATOM 372 O VAL A 361 13.774 -8.442 3.352 1.00 0.00 O ATOM 373 CB VAL A 361 15.426 -5.920 4.756 1.00 0.00 C ATOM 374 CG1 VAL A 361 16.757 -6.147 4.038 1.00 0.00 C ATOM 375 CG2 VAL A 361 14.461 -5.189 3.820 1.00 0.00 C ATOM 0 H VAL A 361 16.088 -8.682 6.047 1.00 0.00 H new ATOM 0 HA VAL A 361 13.789 -7.110 5.488 1.00 0.00 H new ATOM 0 HB VAL A 361 15.598 -5.318 5.648 1.00 0.00 H new ATOM 0 HG11 VAL A 361 17.184 -5.186 3.750 1.00 0.00 H new ATOM 0 HG12 VAL A 361 17.446 -6.665 4.705 1.00 0.00 H new ATOM 0 HG13 VAL A 361 16.591 -6.752 3.147 1.00 0.00 H new ATOM 0 HG21 VAL A 361 14.892 -4.232 3.528 1.00 0.00 H new ATOM 0 HG22 VAL A 361 14.287 -5.795 2.931 1.00 0.00 H new ATOM 0 HG23 VAL A 361 13.515 -5.019 4.334 1.00 0.00 H new ATOM 385 N VAL A 362 15.976 -8.784 3.666 1.00 0.00 N ATOM 386 CA VAL A 362 16.092 -9.717 2.553 1.00 0.00 C ATOM 387 C VAL A 362 15.282 -9.229 1.353 1.00 0.00 C ATOM 388 O VAL A 362 14.923 -10.010 0.472 1.00 0.00 O ATOM 389 CB VAL A 362 15.597 -11.099 2.984 1.00 0.00 C ATOM 390 CG1 VAL A 362 15.741 -12.090 1.825 1.00 0.00 C ATOM 391 CG2 VAL A 362 16.428 -11.587 4.173 1.00 0.00 C ATOM 0 H VAL A 362 16.847 -8.613 4.169 1.00 0.00 H new ATOM 0 HA VAL A 362 17.140 -9.780 2.261 1.00 0.00 H new ATOM 0 HB VAL A 362 14.547 -11.031 3.270 1.00 0.00 H new ATOM 0 HG11 VAL A 362 15.387 -13.072 2.139 1.00 0.00 H new ATOM 0 HG12 VAL A 362 15.150 -11.746 0.976 1.00 0.00 H new ATOM 0 HG13 VAL A 362 16.789 -12.159 1.533 1.00 0.00 H new ATOM 0 HG21 VAL A 362 16.077 -12.572 4.482 1.00 0.00 H new ATOM 0 HG22 VAL A 362 17.477 -11.650 3.883 1.00 0.00 H new ATOM 0 HG23 VAL A 362 16.323 -10.887 5.002 1.00 0.00 H new ATOM 401 N MET A 363 14.997 -7.932 1.326 1.00 0.00 N ATOM 402 CA MET A 363 14.230 -7.352 0.229 1.00 0.00 C ATOM 403 C MET A 363 13.032 -8.233 -0.109 1.00 0.00 C ATOM 404 O MET A 363 12.477 -8.903 0.763 1.00 0.00 O ATOM 405 CB MET A 363 15.123 -7.198 -1.003 1.00 0.00 C ATOM 406 CG MET A 363 16.578 -7.033 -0.559 1.00 0.00 C ATOM 407 SD MET A 363 17.547 -6.332 -1.918 1.00 0.00 S ATOM 408 CE MET A 363 18.928 -5.723 -0.921 1.00 0.00 C ATOM 0 H MET A 363 15.282 -7.267 2.044 1.00 0.00 H new ATOM 0 HA MET A 363 13.867 -6.372 0.537 1.00 0.00 H new ATOM 0 HB2 MET A 363 15.025 -8.071 -1.648 1.00 0.00 H new ATOM 0 HB3 MET A 363 14.809 -6.333 -1.587 1.00 0.00 H new ATOM 0 HG2 MET A 363 16.632 -6.382 0.314 1.00 0.00 H new ATOM 0 HG3 MET A 363 16.991 -7.997 -0.263 1.00 0.00 H new ATOM 0 HE1 MET A 363 19.661 -5.243 -1.569 1.00 0.00 H new ATOM 0 HE2 MET A 363 18.560 -5.001 -0.192 1.00 0.00 H new ATOM 0 HE3 MET A 363 19.396 -6.558 -0.400 1.00 0.00 H new ATOM 418 N ARG A 364 12.638 -8.230 -1.378 1.00 0.00 N ATOM 419 CA ARG A 364 11.504 -9.035 -1.816 1.00 0.00 C ATOM 420 C ARG A 364 11.754 -9.602 -3.210 1.00 0.00 C ATOM 421 O ARG A 364 11.167 -9.149 -4.193 1.00 0.00 O ATOM 422 CB ARG A 364 10.232 -8.185 -1.825 1.00 0.00 C ATOM 423 CG ARG A 364 9.006 -9.099 -1.789 1.00 0.00 C ATOM 424 CD ARG A 364 8.501 -9.217 -0.351 1.00 0.00 C ATOM 425 NE ARG A 364 7.652 -10.394 -0.210 1.00 0.00 N ATOM 426 CZ ARG A 364 6.982 -10.627 0.913 1.00 0.00 C ATOM 427 NH1 ARG A 364 7.077 -9.796 1.915 1.00 0.00 N ATOM 428 NH2 ARG A 364 6.227 -11.687 1.014 1.00 0.00 N ATOM 0 H ARG A 364 13.083 -7.684 -2.116 1.00 0.00 H new ATOM 0 HA ARG A 364 11.380 -9.864 -1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 364 10.224 -7.515 -0.966 1.00 0.00 H new ATOM 0 HB3 ARG A 364 10.206 -7.560 -2.717 1.00 0.00 H new ATOM 0 HG2 ARG A 364 8.221 -8.698 -2.430 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.262 -10.085 -2.178 1.00 0.00 H new ATOM 0 HD2 ARG A 364 9.346 -9.285 0.334 1.00 0.00 H new ATOM 0 HD3 ARG A 364 7.942 -8.322 -0.080 1.00 0.00 H new ATOM 0 HE ARG A 364 7.571 -11.050 -0.987 1.00 0.00 H new ATOM 0 HH11 ARG A 364 7.666 -8.967 1.836 1.00 0.00 H new ATOM 0 HH12 ARG A 364 6.562 -9.976 2.777 1.00 0.00 H new ATOM 0 HH21 ARG A 364 6.152 -12.336 0.231 1.00 0.00 H new ATOM 0 HH22 ARG A 364 5.712 -11.866 1.876 1.00 0.00 H new ATOM 442 N PRO A 365 12.614 -10.578 -3.303 1.00 0.00 N ATOM 443 CA PRO A 365 12.963 -11.231 -4.593 1.00 0.00 C ATOM 444 C PRO A 365 11.954 -12.308 -4.986 1.00 0.00 C ATOM 445 O PRO A 365 11.608 -12.449 -6.159 1.00 0.00 O ATOM 446 CB PRO A 365 14.333 -11.841 -4.311 1.00 0.00 C ATOM 447 CG PRO A 365 14.348 -12.126 -2.842 1.00 0.00 C ATOM 448 CD PRO A 365 13.354 -11.171 -2.179 1.00 0.00 C ATOM 0 HA PRO A 365 12.960 -10.531 -5.428 1.00 0.00 H new ATOM 0 HB2 PRO A 365 14.483 -12.753 -4.889 1.00 0.00 H new ATOM 0 HB3 PRO A 365 15.133 -11.154 -4.586 1.00 0.00 H new ATOM 0 HG2 PRO A 365 14.071 -13.162 -2.650 1.00 0.00 H new ATOM 0 HG3 PRO A 365 15.348 -11.983 -2.434 1.00 0.00 H new ATOM 0 HD2 PRO A 365 12.687 -11.701 -1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 365 13.866 -10.408 -1.593 1.00 0.00 H new ATOM 456 N LYS A 366 11.489 -13.064 -3.998 1.00 0.00 N ATOM 457 CA LYS A 366 10.523 -14.127 -4.251 1.00 0.00 C ATOM 458 C LYS A 366 11.087 -15.140 -5.242 1.00 0.00 C ATOM 459 O LYS A 366 10.355 -15.696 -6.060 1.00 0.00 O ATOM 460 CB LYS A 366 9.226 -13.534 -4.807 1.00 0.00 C ATOM 461 CG LYS A 366 8.784 -12.360 -3.931 1.00 0.00 C ATOM 462 CD LYS A 366 7.493 -11.759 -4.494 1.00 0.00 C ATOM 463 CE LYS A 366 7.820 -10.470 -5.250 1.00 0.00 C ATOM 464 NZ LYS A 366 8.804 -10.762 -6.329 1.00 0.00 N ATOM 0 H LYS A 366 11.763 -12.962 -3.021 1.00 0.00 H new ATOM 0 HA LYS A 366 10.316 -14.634 -3.309 1.00 0.00 H new ATOM 0 HB2 LYS A 366 9.378 -13.199 -5.833 1.00 0.00 H new ATOM 0 HB3 LYS A 366 8.447 -14.296 -4.832 1.00 0.00 H new ATOM 0 HG2 LYS A 366 8.624 -12.697 -2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 366 9.567 -11.602 -3.899 1.00 0.00 H new ATOM 0 HD2 LYS A 366 7.008 -12.472 -5.161 1.00 0.00 H new ATOM 0 HD3 LYS A 366 6.792 -11.551 -3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 366 6.911 -10.046 -5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 366 8.227 -9.727 -4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 8.861 -9.950 -6.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 9.739 -10.936 -5.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 8.500 -11.605 -6.857 1.00 0.00 H new ATOM 478 N LYS A 367 12.393 -15.375 -5.160 1.00 0.00 N ATOM 479 CA LYS A 367 13.044 -16.324 -6.055 1.00 0.00 C ATOM 480 C LYS A 367 12.664 -16.044 -7.505 1.00 0.00 C ATOM 481 O LYS A 367 13.100 -15.049 -8.085 1.00 0.00 O ATOM 482 CB LYS A 367 12.640 -17.753 -5.686 1.00 0.00 C ATOM 483 CG LYS A 367 13.246 -18.122 -4.331 1.00 0.00 C ATOM 484 CD LYS A 367 12.176 -18.773 -3.452 1.00 0.00 C ATOM 485 CE LYS A 367 11.647 -20.033 -4.140 1.00 0.00 C ATOM 486 NZ LYS A 367 10.272 -19.778 -4.653 1.00 0.00 N ATOM 0 H LYS A 367 13.016 -14.926 -4.489 1.00 0.00 H new ATOM 0 HA LYS A 367 14.123 -16.212 -5.947 1.00 0.00 H new ATOM 0 HB2 LYS A 367 11.554 -17.836 -5.645 1.00 0.00 H new ATOM 0 HB3 LYS A 367 12.984 -18.448 -6.452 1.00 0.00 H new ATOM 0 HG2 LYS A 367 14.083 -18.806 -4.470 1.00 0.00 H new ATOM 0 HG3 LYS A 367 13.640 -17.231 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 367 12.595 -19.026 -2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 367 11.360 -18.072 -3.275 1.00 0.00 H new ATOM 0 HE2 LYS A 367 12.306 -20.316 -4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 367 11.636 -20.866 -3.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 9.680 -20.618 -4.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 9.861 -18.963 -4.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 10.314 -19.575 -5.672 1.00 0.00 H new HETATM 500 N NH2 A 368 11.868 -16.867 -8.130 1.00 0.00 N TER 503 NH2 A 368