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 62:sc= 0.289 USER MOD Single : A 339 TYR OH : rot 29:sc= -5.5! USER MOD Single : A 340 MET CE :methyl 147:sc= -1.57 (180deg=-4.11!) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -36:sc= 0.318 USER MOD Single : A 349 HIS :FLIP no HD1:sc= -2.29 F(o=-4,f=-2.3) USER MOD Single : A 351 SER OG : rot 180:sc= 0 USER MOD Single : A 354 MET CE :methyl 172:sc= -0.688 (180deg=-0.902) 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+ -112:sc= -0.898 (180deg=-2.75!) USER MOD Single : A 367 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.609 9.152 -6.887 1.00 0.00 C HETATM 2 O ACE A 336 38.562 8.650 -6.290 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.725 9.538 -8.358 1.00 0.00 C HETATM 0 H1 ACE A 336 36.986 8.985 -8.939 1.00 0.00 H new HETATM 0 H2 ACE A 336 37.547 10.608 -8.469 1.00 0.00 H new HETATM 0 H3 ACE A 336 38.725 9.297 -8.720 1.00 0.00 H new ATOM 7 N LYS A 337 36.437 9.393 -6.307 1.00 0.00 N ATOM 8 CA LYS A 337 36.213 9.071 -4.901 1.00 0.00 C ATOM 9 C LYS A 337 34.733 9.194 -4.535 1.00 0.00 C ATOM 10 O LYS A 337 34.390 9.362 -3.365 1.00 0.00 O ATOM 11 CB LYS A 337 37.052 10.001 -4.012 1.00 0.00 C ATOM 12 CG LYS A 337 36.446 11.414 -3.975 1.00 0.00 C ATOM 13 CD LYS A 337 36.164 11.908 -5.397 1.00 0.00 C ATOM 14 CE LYS A 337 35.921 13.418 -5.373 1.00 0.00 C ATOM 15 NZ LYS A 337 34.751 13.746 -6.235 1.00 0.00 N ATOM 0 H LYS A 337 35.635 9.806 -6.783 1.00 0.00 H new ATOM 0 HA LYS A 337 36.518 8.038 -4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 337 37.104 9.596 -3.001 1.00 0.00 H new ATOM 0 HB3 LYS A 337 38.074 10.048 -4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.523 11.406 -3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 337 37.131 12.098 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 337 37.006 11.675 -6.048 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.293 11.395 -5.806 1.00 0.00 H new ATOM 0 HE2 LYS A 337 35.739 13.752 -4.351 1.00 0.00 H new ATOM 0 HE3 LYS A 337 36.807 13.945 -5.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 34.585 14.773 -6.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 34.942 13.441 -7.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 33.908 13.254 -5.878 1.00 0.00 H new ATOM 29 N SER A 338 33.863 9.108 -5.542 1.00 0.00 N ATOM 30 CA SER A 338 32.423 9.215 -5.313 1.00 0.00 C ATOM 31 C SER A 338 31.710 7.915 -5.675 1.00 0.00 C ATOM 32 O SER A 338 30.907 7.878 -6.607 1.00 0.00 O ATOM 33 CB SER A 338 31.850 10.359 -6.149 1.00 0.00 C ATOM 34 OG SER A 338 32.160 10.140 -7.519 1.00 0.00 O ATOM 0 H SER A 338 34.128 8.966 -6.517 1.00 0.00 H new ATOM 0 HA SER A 338 32.262 9.414 -4.253 1.00 0.00 H new ATOM 0 HB2 SER A 338 30.770 10.418 -6.014 1.00 0.00 H new ATOM 0 HB3 SER A 338 32.266 11.311 -5.818 1.00 0.00 H new ATOM 0 HG SER A 338 31.743 9.306 -7.819 1.00 0.00 H new ATOM 40 N TYR A 339 31.999 6.853 -4.929 1.00 0.00 N ATOM 41 CA TYR A 339 31.368 5.560 -5.178 1.00 0.00 C ATOM 42 C TYR A 339 31.959 4.484 -4.257 1.00 0.00 C ATOM 43 O TYR A 339 31.709 4.491 -3.052 1.00 0.00 O ATOM 44 CB TYR A 339 31.525 5.172 -6.658 1.00 0.00 C ATOM 45 CG TYR A 339 32.798 5.762 -7.230 1.00 0.00 C ATOM 46 CD1 TYR A 339 33.954 5.868 -6.449 1.00 0.00 C ATOM 47 CD2 TYR A 339 32.808 6.204 -8.559 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.121 6.416 -6.995 1.00 0.00 C ATOM 49 CE2 TYR A 339 33.975 6.753 -9.105 1.00 0.00 C ATOM 50 CZ TYR A 339 35.131 6.858 -8.323 1.00 0.00 C ATOM 51 OH TYR A 339 36.280 7.398 -8.861 1.00 0.00 O ATOM 0 H TYR A 339 32.661 6.861 -4.153 1.00 0.00 H new ATOM 0 HA TYR A 339 30.304 5.639 -4.956 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.545 4.087 -6.755 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.665 5.527 -7.226 1.00 0.00 H new ATOM 0 HD1 TYR A 339 33.946 5.527 -5.424 1.00 0.00 H new ATOM 0 HD2 TYR A 339 31.916 6.121 -9.162 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.013 6.498 -6.392 1.00 0.00 H new ATOM 0 HE2 TYR A 339 33.983 7.095 -10.129 1.00 0.00 H new ATOM 0 HH TYR A 339 37.063 7.007 -8.419 1.00 0.00 H new ATOM 61 N MET A 340 32.744 3.565 -4.821 1.00 0.00 N ATOM 62 CA MET A 340 33.357 2.501 -4.032 1.00 0.00 C ATOM 63 C MET A 340 34.309 3.084 -2.997 1.00 0.00 C ATOM 64 O MET A 340 34.876 2.359 -2.179 1.00 0.00 O ATOM 65 CB MET A 340 34.125 1.550 -4.951 1.00 0.00 C ATOM 66 CG MET A 340 35.360 2.265 -5.502 1.00 0.00 C ATOM 67 SD MET A 340 35.608 1.797 -7.233 1.00 0.00 S ATOM 68 CE MET A 340 35.908 3.459 -7.884 1.00 0.00 C ATOM 0 H MET A 340 32.968 3.537 -5.816 1.00 0.00 H new ATOM 0 HA MET A 340 32.567 1.954 -3.517 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.423 0.657 -4.402 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.485 1.222 -5.770 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.234 3.345 -5.421 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.239 2.001 -4.914 1.00 0.00 H new ATOM 0 HE1 MET A 340 36.617 3.404 -8.710 1.00 0.00 H new ATOM 0 HE2 MET A 340 34.970 3.886 -8.239 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.318 4.090 -7.096 1.00 0.00 H new ATOM 78 N ALA A 341 34.482 4.397 -3.045 1.00 0.00 N ATOM 79 CA ALA A 341 35.374 5.076 -2.117 1.00 0.00 C ATOM 80 C ALA A 341 34.614 5.571 -0.893 1.00 0.00 C ATOM 81 O ALA A 341 35.176 5.676 0.197 1.00 0.00 O ATOM 82 CB ALA A 341 36.026 6.267 -2.817 1.00 0.00 C ATOM 0 H ALA A 341 34.018 5.011 -3.714 1.00 0.00 H new ATOM 0 HA ALA A 341 36.135 4.367 -1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.694 6.776 -2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.596 5.916 -3.677 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.254 6.960 -3.151 1.00 0.00 H new ATOM 88 N TYR A 342 33.340 5.896 -1.083 1.00 0.00 N ATOM 89 CA TYR A 342 32.527 6.403 0.014 1.00 0.00 C ATOM 90 C TYR A 342 31.677 5.298 0.643 1.00 0.00 C ATOM 91 O TYR A 342 31.635 5.166 1.866 1.00 0.00 O ATOM 92 CB TYR A 342 31.631 7.533 -0.494 1.00 0.00 C ATOM 93 CG TYR A 342 30.268 6.984 -0.824 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.289 6.881 0.171 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.985 6.569 -2.130 1.00 0.00 C ATOM 96 CE1 TYR A 342 28.026 6.363 -0.142 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.723 6.052 -2.443 1.00 0.00 C ATOM 98 CZ TYR A 342 27.743 5.948 -1.448 1.00 0.00 C ATOM 99 OH TYR A 342 26.498 5.438 -1.756 1.00 0.00 O ATOM 0 H TYR A 342 32.853 5.818 -1.976 1.00 0.00 H new ATOM 0 HA TYR A 342 33.196 6.783 0.786 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.547 8.313 0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.073 7.993 -1.378 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.507 7.201 1.179 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.741 6.648 -2.897 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.270 6.284 0.625 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.505 5.733 -3.452 1.00 0.00 H new ATOM 0 HH TYR A 342 26.468 5.199 -2.706 1.00 0.00 H new ATOM 109 N LEU A 343 30.995 4.510 -0.187 1.00 0.00 N ATOM 110 CA LEU A 343 30.153 3.437 0.334 1.00 0.00 C ATOM 111 C LEU A 343 30.991 2.451 1.141 1.00 0.00 C ATOM 112 O LEU A 343 30.463 1.690 1.950 1.00 0.00 O ATOM 113 CB LEU A 343 29.423 2.716 -0.810 1.00 0.00 C ATOM 114 CG LEU A 343 30.369 1.742 -1.528 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.212 0.324 -0.964 1.00 0.00 C ATOM 116 CD2 LEU A 343 30.019 1.720 -3.018 1.00 0.00 C ATOM 0 H LEU A 343 31.008 4.592 -1.204 1.00 0.00 H new ATOM 0 HA LEU A 343 29.403 3.875 0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.565 2.173 -0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 343 29.038 3.447 -1.521 1.00 0.00 H new ATOM 0 HG LEU A 343 31.397 2.073 -1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.890 -0.352 -1.485 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.449 0.327 0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.185 -0.012 -1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.685 1.031 -3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 343 28.987 1.392 -3.145 1.00 0.00 H new ATOM 0 HD23 LEU A 343 30.135 2.721 -3.434 1.00 0.00 H new ATOM 128 N SER A 344 32.301 2.480 0.922 1.00 0.00 N ATOM 129 CA SER A 344 33.204 1.593 1.644 1.00 0.00 C ATOM 130 C SER A 344 33.620 2.232 2.963 1.00 0.00 C ATOM 131 O SER A 344 34.402 1.661 3.723 1.00 0.00 O ATOM 132 CB SER A 344 34.444 1.306 0.797 1.00 0.00 C ATOM 133 OG SER A 344 35.158 0.216 1.366 1.00 0.00 O ATOM 0 H SER A 344 32.758 3.103 0.256 1.00 0.00 H new ATOM 0 HA SER A 344 32.686 0.656 1.849 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.153 1.071 -0.227 1.00 0.00 H new ATOM 0 HB3 SER A 344 35.081 2.190 0.752 1.00 0.00 H new ATOM 0 HG SER A 344 35.097 0.260 2.343 1.00 0.00 H new ATOM 139 N ALA A 345 33.089 3.425 3.221 1.00 0.00 N ATOM 140 CA ALA A 345 33.403 4.152 4.447 1.00 0.00 C ATOM 141 C ALA A 345 32.129 4.458 5.229 1.00 0.00 C ATOM 142 O ALA A 345 32.077 5.420 5.995 1.00 0.00 O ATOM 143 CB ALA A 345 34.116 5.461 4.105 1.00 0.00 C ATOM 0 H ALA A 345 32.441 3.907 2.598 1.00 0.00 H new ATOM 0 HA ALA A 345 34.054 3.530 5.061 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.348 6.000 5.024 1.00 0.00 H new ATOM 0 HB2 ALA A 345 35.040 5.243 3.569 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.469 6.075 3.478 1.00 0.00 H new ATOM 149 N GLU A 346 31.104 3.637 5.027 1.00 0.00 N ATOM 150 CA GLU A 346 29.835 3.835 5.718 1.00 0.00 C ATOM 151 C GLU A 346 29.017 2.549 5.719 1.00 0.00 C ATOM 152 O GLU A 346 27.840 2.553 5.356 1.00 0.00 O ATOM 153 CB GLU A 346 29.036 4.941 5.032 1.00 0.00 C ATOM 154 CG GLU A 346 28.975 4.664 3.528 1.00 0.00 C ATOM 155 CD GLU A 346 27.529 4.702 3.049 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.950 5.775 3.058 1.00 0.00 O ATOM 157 OE2 GLU A 346 27.021 3.656 2.680 1.00 0.00 O ATOM 0 H GLU A 346 31.126 2.835 4.397 1.00 0.00 H new ATOM 0 HA GLU A 346 30.047 4.120 6.748 1.00 0.00 H new ATOM 0 HB2 GLU A 346 28.029 4.988 5.446 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.501 5.909 5.216 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.565 5.406 2.989 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.413 3.690 3.311 1.00 0.00 H new ATOM 164 N LEU A 347 29.649 1.454 6.130 1.00 0.00 N ATOM 165 CA LEU A 347 28.975 0.161 6.178 1.00 0.00 C ATOM 166 C LEU A 347 29.084 -0.444 7.571 1.00 0.00 C ATOM 167 O LEU A 347 28.536 -1.513 7.841 1.00 0.00 O ATOM 168 CB LEU A 347 29.599 -0.788 5.153 1.00 0.00 C ATOM 169 CG LEU A 347 31.045 -1.088 5.552 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.133 -2.502 6.129 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.944 -0.985 4.318 1.00 0.00 C ATOM 0 H LEU A 347 30.623 1.436 6.433 1.00 0.00 H new ATOM 0 HA LEU A 347 27.921 0.308 5.941 1.00 0.00 H new ATOM 0 HB2 LEU A 347 29.025 -1.713 5.101 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.570 -0.339 4.160 1.00 0.00 H new ATOM 0 HG LEU A 347 31.372 -0.369 6.303 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.163 -2.716 6.413 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.491 -2.577 7.007 1.00 0.00 H new ATOM 0 HD13 LEU A 347 30.807 -3.222 5.379 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.975 -1.198 4.600 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.616 -1.705 3.568 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.882 0.022 3.906 1.00 0.00 H new ATOM 183 N PHE A 348 29.792 0.255 8.452 1.00 0.00 N ATOM 184 CA PHE A 348 29.969 -0.207 9.823 1.00 0.00 C ATOM 185 C PHE A 348 29.624 0.913 10.797 1.00 0.00 C ATOM 186 O PHE A 348 29.570 0.705 12.009 1.00 0.00 O ATOM 187 CB PHE A 348 31.418 -0.652 10.041 1.00 0.00 C ATOM 188 CG PHE A 348 32.308 -0.003 9.006 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.262 1.384 8.816 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.178 -0.786 8.237 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.086 1.987 7.859 1.00 0.00 C ATOM 192 CE2 PHE A 348 34.002 -0.182 7.279 1.00 0.00 C ATOM 193 CZ PHE A 348 33.956 1.204 7.090 1.00 0.00 C ATOM 0 H PHE A 348 30.251 1.141 8.241 1.00 0.00 H new ATOM 0 HA PHE A 348 29.304 -1.053 10.000 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.747 -0.376 11.043 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.491 -1.737 9.969 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.591 1.988 9.408 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.214 -1.856 8.383 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.051 3.057 7.713 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.673 -0.786 6.686 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.591 1.670 6.351 1.00 0.00 H new ATOM 203 N HIS A 349 29.398 2.104 10.253 1.00 0.00 N ATOM 204 CA HIS A 349 29.068 3.260 11.071 1.00 0.00 C ATOM 205 C HIS A 349 27.797 3.008 11.878 1.00 0.00 C ATOM 206 O HIS A 349 27.498 3.737 12.823 1.00 0.00 O ATOM 207 CB HIS A 349 28.891 4.499 10.186 1.00 0.00 C ATOM 208 CG HIS A 349 27.757 4.291 9.216 1.00 0.00 C ATOM 209 ND1 HIS A 349 27.455 3.264 8.357 1.00 0.00 N flip ATOM 210 CD2 HIS A 349 26.761 5.239 9.038 1.00 0.00 C flip ATOM 211 CE1 HIS A 349 26.292 3.566 7.655 1.00 0.00 C flip ATOM 212 NE2 HIS A 349 25.916 4.766 8.104 1.00 0.00 N flip ATOM 0 H HIS A 349 29.438 2.292 9.251 1.00 0.00 H new ATOM 0 HA HIS A 349 29.889 3.433 11.767 1.00 0.00 H new ATOM 0 HB2 HIS A 349 28.692 5.372 10.807 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.813 4.699 9.640 1.00 0.00 H new ATOM 0 HD2 HIS A 349 26.679 6.184 9.554 1.00 0.00 H new ATOM 0 HE1 HIS A 349 25.800 2.961 6.908 1.00 0.00 H new ATOM 0 HE2 HIS A 349 25.088 5.264 7.778 1.00 0.00 H new ATOM 220 N LEU A 350 27.058 1.965 11.501 1.00 0.00 N ATOM 221 CA LEU A 350 25.822 1.617 12.196 1.00 0.00 C ATOM 222 C LEU A 350 25.840 0.149 12.612 1.00 0.00 C ATOM 223 O LEU A 350 24.877 -0.582 12.383 1.00 0.00 O ATOM 224 CB LEU A 350 24.618 1.871 11.288 1.00 0.00 C ATOM 225 CG LEU A 350 24.595 3.342 10.863 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.454 3.568 9.870 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.385 4.239 12.089 1.00 0.00 C ATOM 0 H LEU A 350 27.293 1.350 10.722 1.00 0.00 H new ATOM 0 HA LEU A 350 25.743 2.240 13.087 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.671 1.229 10.409 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.696 1.619 11.811 1.00 0.00 H new ATOM 0 HG LEU A 350 25.547 3.592 10.394 1.00 0.00 H new ATOM 0 HD11 LEU A 350 23.437 4.615 9.567 1.00 0.00 H new ATOM 0 HD12 LEU A 350 23.605 2.939 8.993 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.505 3.311 10.341 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.370 5.283 11.777 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.437 3.989 12.565 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.199 4.083 12.797 1.00 0.00 H new ATOM 239 N SER A 351 26.942 -0.275 13.221 1.00 0.00 N ATOM 240 CA SER A 351 27.075 -1.660 13.661 1.00 0.00 C ATOM 241 C SER A 351 25.798 -2.131 14.349 1.00 0.00 C ATOM 242 O SER A 351 25.526 -1.765 15.492 1.00 0.00 O ATOM 243 CB SER A 351 28.256 -1.791 14.622 1.00 0.00 C ATOM 244 OG SER A 351 28.113 -2.985 15.381 1.00 0.00 O ATOM 0 H SER A 351 27.750 0.314 13.420 1.00 0.00 H new ATOM 0 HA SER A 351 27.250 -2.284 12.785 1.00 0.00 H new ATOM 0 HB2 SER A 351 29.193 -1.810 14.065 1.00 0.00 H new ATOM 0 HB3 SER A 351 28.298 -0.927 15.286 1.00 0.00 H new ATOM 0 HG SER A 351 28.870 -3.073 15.998 1.00 0.00 H new ATOM 250 N GLY A 352 25.019 -2.941 13.640 1.00 0.00 N ATOM 251 CA GLY A 352 23.768 -3.456 14.184 1.00 0.00 C ATOM 252 C GLY A 352 22.652 -3.309 13.160 1.00 0.00 C ATOM 253 O GLY A 352 21.884 -4.240 12.923 1.00 0.00 O ATOM 0 H GLY A 352 25.230 -3.254 12.692 1.00 0.00 H new ATOM 0 HA2 GLY A 352 23.886 -4.505 14.457 1.00 0.00 H new ATOM 0 HA3 GLY A 352 23.509 -2.917 15.095 1.00 0.00 H new ATOM 257 N ILE A 353 22.582 -2.134 12.549 1.00 0.00 N ATOM 258 CA ILE A 353 21.569 -1.866 11.540 1.00 0.00 C ATOM 259 C ILE A 353 22.084 -2.275 10.164 1.00 0.00 C ATOM 260 O ILE A 353 21.360 -2.862 9.364 1.00 0.00 O ATOM 261 CB ILE A 353 21.226 -0.376 11.529 1.00 0.00 C ATOM 262 CG1 ILE A 353 21.019 0.118 12.965 1.00 0.00 C ATOM 263 CG2 ILE A 353 19.949 -0.151 10.720 1.00 0.00 C ATOM 264 CD1 ILE A 353 20.054 -0.814 13.703 1.00 0.00 C ATOM 0 H ILE A 353 23.213 -1.354 12.734 1.00 0.00 H new ATOM 0 HA ILE A 353 20.675 -2.442 11.778 1.00 0.00 H new ATOM 0 HB ILE A 353 22.046 0.179 11.073 1.00 0.00 H new ATOM 0 HG12 ILE A 353 21.975 0.154 13.488 1.00 0.00 H new ATOM 0 HG13 ILE A 353 20.622 1.133 12.956 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.705 0.911 10.713 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.101 -0.495 9.697 1.00 0.00 H new ATOM 0 HG23 ILE A 353 19.129 -0.708 11.172 1.00 0.00 H new ATOM 0 HD11 ILE A 353 19.912 -0.457 14.723 1.00 0.00 H new ATOM 0 HD12 ILE A 353 19.094 -0.828 13.186 1.00 0.00 H new ATOM 0 HD13 ILE A 353 20.468 -1.822 13.726 1.00 0.00 H new ATOM 276 N MET A 354 23.346 -1.957 9.904 1.00 0.00 N ATOM 277 CA MET A 354 23.969 -2.286 8.628 1.00 0.00 C ATOM 278 C MET A 354 24.228 -3.784 8.526 1.00 0.00 C ATOM 279 O MET A 354 24.324 -4.336 7.430 1.00 0.00 O ATOM 280 CB MET A 354 25.292 -1.534 8.489 1.00 0.00 C ATOM 281 CG MET A 354 26.252 -1.993 9.586 1.00 0.00 C ATOM 282 SD MET A 354 27.125 -3.481 9.038 1.00 0.00 S ATOM 283 CE MET A 354 27.917 -3.879 10.615 1.00 0.00 C ATOM 0 H MET A 354 23.958 -1.472 10.560 1.00 0.00 H new ATOM 0 HA MET A 354 23.291 -1.990 7.828 1.00 0.00 H new ATOM 0 HB2 MET A 354 25.728 -1.720 7.507 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.123 -0.460 8.564 1.00 0.00 H new ATOM 0 HG2 MET A 354 26.967 -1.202 9.813 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.701 -2.199 10.504 1.00 0.00 H new ATOM 0 HE1 MET A 354 28.401 -4.853 10.544 1.00 0.00 H new ATOM 0 HE2 MET A 354 28.663 -3.120 10.849 1.00 0.00 H new ATOM 0 HE3 MET A 354 27.165 -3.904 11.404 1.00 0.00 H new ATOM 293 N ALA A 355 24.343 -4.433 9.677 1.00 0.00 N ATOM 294 CA ALA A 355 24.594 -5.866 9.717 1.00 0.00 C ATOM 295 C ALA A 355 23.323 -6.634 9.386 1.00 0.00 C ATOM 296 O ALA A 355 23.369 -7.823 9.070 1.00 0.00 O ATOM 297 CB ALA A 355 25.090 -6.267 11.106 1.00 0.00 C ATOM 0 H ALA A 355 24.267 -3.991 10.593 1.00 0.00 H new ATOM 0 HA ALA A 355 25.356 -6.109 8.977 1.00 0.00 H new ATOM 0 HB1 ALA A 355 25.276 -7.341 11.130 1.00 0.00 H new ATOM 0 HB2 ALA A 355 26.014 -5.733 11.331 1.00 0.00 H new ATOM 0 HB3 ALA A 355 24.334 -6.013 11.849 1.00 0.00 H new ATOM 303 N LEU A 356 22.191 -5.940 9.458 1.00 0.00 N ATOM 304 CA LEU A 356 20.903 -6.553 9.163 1.00 0.00 C ATOM 305 C LEU A 356 20.208 -5.813 8.027 1.00 0.00 C ATOM 306 O LEU A 356 19.185 -6.270 7.520 1.00 0.00 O ATOM 307 CB LEU A 356 20.021 -6.551 10.417 1.00 0.00 C ATOM 308 CG LEU A 356 19.764 -5.108 10.879 1.00 0.00 C ATOM 309 CD1 LEU A 356 18.704 -4.420 10.002 1.00 0.00 C ATOM 310 CD2 LEU A 356 19.277 -5.121 12.331 1.00 0.00 C ATOM 0 H LEU A 356 22.141 -4.955 9.718 1.00 0.00 H new ATOM 0 HA LEU A 356 21.070 -7.584 8.851 1.00 0.00 H new ATOM 0 HB2 LEU A 356 19.074 -7.048 10.206 1.00 0.00 H new ATOM 0 HB3 LEU A 356 20.506 -7.115 11.213 1.00 0.00 H new ATOM 0 HG LEU A 356 20.698 -4.552 10.793 1.00 0.00 H new ATOM 0 HD11 LEU A 356 18.545 -3.401 10.355 1.00 0.00 H new ATOM 0 HD12 LEU A 356 19.047 -4.396 8.968 1.00 0.00 H new ATOM 0 HD13 LEU A 356 17.767 -4.974 10.061 1.00 0.00 H new ATOM 0 HD21 LEU A 356 19.094 -4.099 12.662 1.00 0.00 H new ATOM 0 HD22 LEU A 356 18.354 -5.696 12.400 1.00 0.00 H new ATOM 0 HD23 LEU A 356 20.037 -5.577 12.966 1.00 0.00 H new ATOM 322 N ILE A 357 20.773 -4.667 7.634 1.00 0.00 N ATOM 323 CA ILE A 357 20.199 -3.869 6.546 1.00 0.00 C ATOM 324 C ILE A 357 19.629 -4.789 5.473 1.00 0.00 C ATOM 325 O ILE A 357 18.527 -4.572 4.970 1.00 0.00 O ATOM 326 CB ILE A 357 21.279 -2.945 5.937 1.00 0.00 C ATOM 327 CG1 ILE A 357 21.053 -1.509 6.442 1.00 0.00 C ATOM 328 CG2 ILE A 357 21.215 -2.958 4.395 1.00 0.00 C ATOM 329 CD1 ILE A 357 22.179 -0.591 5.954 1.00 0.00 C ATOM 0 H ILE A 357 21.618 -4.274 8.048 1.00 0.00 H new ATOM 0 HA ILE A 357 19.395 -3.251 6.946 1.00 0.00 H new ATOM 0 HB ILE A 357 22.260 -3.307 6.244 1.00 0.00 H new ATOM 0 HG12 ILE A 357 20.092 -1.138 6.086 1.00 0.00 H new ATOM 0 HG13 ILE A 357 21.014 -1.501 7.531 1.00 0.00 H new ATOM 0 HG21 ILE A 357 21.985 -2.300 3.993 1.00 0.00 H new ATOM 0 HG22 ILE A 357 21.380 -3.973 4.033 1.00 0.00 H new ATOM 0 HG23 ILE A 357 20.235 -2.611 4.069 1.00 0.00 H new ATOM 0 HD11 ILE A 357 22.007 0.422 6.318 1.00 0.00 H new ATOM 0 HD12 ILE A 357 23.135 -0.955 6.332 1.00 0.00 H new ATOM 0 HD13 ILE A 357 22.198 -0.586 4.864 1.00 0.00 H new ATOM 341 N ALA A 358 20.398 -5.816 5.127 1.00 0.00 N ATOM 342 CA ALA A 358 19.973 -6.768 4.108 1.00 0.00 C ATOM 343 C ALA A 358 19.224 -7.940 4.737 1.00 0.00 C ATOM 344 O ALA A 358 18.336 -8.524 4.118 1.00 0.00 O ATOM 345 CB ALA A 358 21.191 -7.290 3.344 1.00 0.00 C ATOM 0 H ALA A 358 21.313 -6.010 5.534 1.00 0.00 H new ATOM 0 HA ALA A 358 19.301 -6.255 3.420 1.00 0.00 H new ATOM 0 HB1 ALA A 358 20.867 -8.001 2.584 1.00 0.00 H new ATOM 0 HB2 ALA A 358 21.705 -6.456 2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 358 21.871 -7.785 4.037 1.00 0.00 H new ATOM 351 N SER A 359 19.592 -8.281 5.968 1.00 0.00 N ATOM 352 CA SER A 359 18.950 -9.390 6.666 1.00 0.00 C ATOM 353 C SER A 359 17.611 -8.955 7.256 1.00 0.00 C ATOM 354 O SER A 359 16.903 -9.757 7.865 1.00 0.00 O ATOM 355 CB SER A 359 19.860 -9.898 7.784 1.00 0.00 C ATOM 356 OG SER A 359 19.841 -11.320 7.794 1.00 0.00 O ATOM 0 H SER A 359 20.325 -7.810 6.499 1.00 0.00 H new ATOM 0 HA SER A 359 18.772 -10.190 5.948 1.00 0.00 H new ATOM 0 HB2 SER A 359 20.877 -9.537 7.633 1.00 0.00 H new ATOM 0 HB3 SER A 359 19.524 -9.511 8.746 1.00 0.00 H new ATOM 0 HG SER A 359 20.425 -11.650 8.509 1.00 0.00 H new ATOM 362 N GLY A 360 17.274 -7.680 7.074 1.00 0.00 N ATOM 363 CA GLY A 360 16.021 -7.144 7.594 1.00 0.00 C ATOM 364 C GLY A 360 15.230 -6.443 6.498 1.00 0.00 C ATOM 365 O GLY A 360 14.023 -6.234 6.626 1.00 0.00 O ATOM 0 H GLY A 360 17.849 -7.003 6.573 1.00 0.00 H new ATOM 0 HA2 GLY A 360 15.424 -7.952 8.018 1.00 0.00 H new ATOM 0 HA3 GLY A 360 16.229 -6.443 8.402 1.00 0.00 H new ATOM 369 N VAL A 361 15.919 -6.078 5.426 1.00 0.00 N ATOM 370 CA VAL A 361 15.283 -5.392 4.317 1.00 0.00 C ATOM 371 C VAL A 361 15.970 -5.764 3.007 1.00 0.00 C ATOM 372 O VAL A 361 17.160 -5.507 2.826 1.00 0.00 O ATOM 373 CB VAL A 361 15.358 -3.878 4.553 1.00 0.00 C ATOM 374 CG1 VAL A 361 15.487 -3.129 3.221 1.00 0.00 C ATOM 375 CG2 VAL A 361 14.089 -3.408 5.270 1.00 0.00 C ATOM 0 H VAL A 361 16.917 -6.247 5.303 1.00 0.00 H new ATOM 0 HA VAL A 361 14.238 -5.693 4.251 1.00 0.00 H new ATOM 0 HB VAL A 361 16.235 -3.666 5.165 1.00 0.00 H new ATOM 0 HG11 VAL A 361 15.539 -2.057 3.410 1.00 0.00 H new ATOM 0 HG12 VAL A 361 16.394 -3.451 2.709 1.00 0.00 H new ATOM 0 HG13 VAL A 361 14.621 -3.346 2.596 1.00 0.00 H new ATOM 0 HG21 VAL A 361 14.143 -2.332 5.437 1.00 0.00 H new ATOM 0 HG22 VAL A 361 13.218 -3.636 4.656 1.00 0.00 H new ATOM 0 HG23 VAL A 361 14.001 -3.920 6.228 1.00 0.00 H new ATOM 385 N VAL A 362 15.214 -6.370 2.099 1.00 0.00 N ATOM 386 CA VAL A 362 15.765 -6.770 0.810 1.00 0.00 C ATOM 387 C VAL A 362 14.657 -7.184 -0.150 1.00 0.00 C ATOM 388 O VAL A 362 14.768 -6.987 -1.360 1.00 0.00 O ATOM 389 CB VAL A 362 16.745 -7.931 0.996 1.00 0.00 C ATOM 390 CG1 VAL A 362 16.003 -9.137 1.574 1.00 0.00 C ATOM 391 CG2 VAL A 362 17.352 -8.307 -0.358 1.00 0.00 C ATOM 0 H VAL A 362 14.227 -6.593 2.229 1.00 0.00 H new ATOM 0 HA VAL A 362 16.291 -5.915 0.385 1.00 0.00 H new ATOM 0 HB VAL A 362 17.539 -7.631 1.680 1.00 0.00 H new ATOM 0 HG11 VAL A 362 16.701 -9.964 1.707 1.00 0.00 H new ATOM 0 HG12 VAL A 362 15.570 -8.870 2.538 1.00 0.00 H new ATOM 0 HG13 VAL A 362 15.209 -9.438 0.890 1.00 0.00 H new ATOM 0 HG21 VAL A 362 18.050 -9.134 -0.227 1.00 0.00 H new ATOM 0 HG22 VAL A 362 16.558 -8.607 -1.042 1.00 0.00 H new ATOM 0 HG23 VAL A 362 17.881 -7.448 -0.771 1.00 0.00 H new ATOM 401 N MET A 363 13.595 -7.752 0.404 1.00 0.00 N ATOM 402 CA MET A 363 12.459 -8.191 -0.394 1.00 0.00 C ATOM 403 C MET A 363 12.187 -7.219 -1.540 1.00 0.00 C ATOM 404 O MET A 363 12.575 -6.052 -1.481 1.00 0.00 O ATOM 405 CB MET A 363 11.227 -8.278 0.500 1.00 0.00 C ATOM 406 CG MET A 363 11.467 -9.319 1.595 1.00 0.00 C ATOM 407 SD MET A 363 10.825 -10.923 1.056 1.00 0.00 S ATOM 408 CE MET A 363 9.838 -11.279 2.529 1.00 0.00 C ATOM 0 H MET A 363 13.496 -7.920 1.405 1.00 0.00 H new ATOM 0 HA MET A 363 12.687 -9.168 -0.820 1.00 0.00 H new ATOM 0 HB2 MET A 363 11.019 -7.306 0.946 1.00 0.00 H new ATOM 0 HB3 MET A 363 10.353 -8.551 -0.092 1.00 0.00 H new ATOM 0 HG2 MET A 363 12.533 -9.396 1.811 1.00 0.00 H new ATOM 0 HG3 MET A 363 10.976 -9.011 2.518 1.00 0.00 H new ATOM 0 HE1 MET A 363 9.343 -12.243 2.411 1.00 0.00 H new ATOM 0 HE2 MET A 363 10.488 -11.309 3.404 1.00 0.00 H new ATOM 0 HE3 MET A 363 9.088 -10.500 2.661 1.00 0.00 H new ATOM 418 N ARG A 364 11.519 -7.708 -2.579 1.00 0.00 N ATOM 419 CA ARG A 364 11.201 -6.872 -3.732 1.00 0.00 C ATOM 420 C ARG A 364 10.003 -7.438 -4.488 1.00 0.00 C ATOM 421 O ARG A 364 10.146 -7.997 -5.575 1.00 0.00 O ATOM 422 CB ARG A 364 12.407 -6.794 -4.669 1.00 0.00 C ATOM 423 CG ARG A 364 12.800 -8.205 -5.109 1.00 0.00 C ATOM 424 CD ARG A 364 14.280 -8.442 -4.803 1.00 0.00 C ATOM 425 NE ARG A 364 14.684 -9.766 -5.262 1.00 0.00 N ATOM 426 CZ ARG A 364 15.967 -10.103 -5.345 1.00 0.00 C ATOM 427 NH1 ARG A 364 16.890 -9.241 -5.015 1.00 0.00 N ATOM 428 NH2 ARG A 364 16.303 -11.294 -5.757 1.00 0.00 N ATOM 0 H ARG A 364 11.189 -8.671 -2.647 1.00 0.00 H new ATOM 0 HA ARG A 364 10.953 -5.872 -3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 364 12.166 -6.183 -5.539 1.00 0.00 H new ATOM 0 HB3 ARG A 364 13.244 -6.312 -4.163 1.00 0.00 H new ATOM 0 HG2 ARG A 364 12.188 -8.943 -4.590 1.00 0.00 H new ATOM 0 HG3 ARG A 364 12.614 -8.330 -6.176 1.00 0.00 H new ATOM 0 HD2 ARG A 364 14.886 -7.679 -5.291 1.00 0.00 H new ATOM 0 HD3 ARG A 364 14.456 -8.351 -3.731 1.00 0.00 H new ATOM 0 HE ARG A 364 13.970 -10.445 -5.524 1.00 0.00 H new ATOM 0 HH11 ARG A 364 16.626 -8.310 -4.694 1.00 0.00 H new ATOM 0 HH12 ARG A 364 17.875 -9.499 -5.078 1.00 0.00 H new ATOM 0 HH21 ARG A 364 15.581 -11.967 -6.016 1.00 0.00 H new ATOM 0 HH22 ARG A 364 17.288 -11.553 -5.821 1.00 0.00 H new ATOM 442 N PRO A 365 8.834 -7.299 -3.927 1.00 0.00 N ATOM 443 CA PRO A 365 7.576 -7.799 -4.541 1.00 0.00 C ATOM 444 C PRO A 365 7.018 -6.833 -5.584 1.00 0.00 C ATOM 445 O PRO A 365 6.674 -7.236 -6.695 1.00 0.00 O ATOM 446 CB PRO A 365 6.632 -7.921 -3.347 1.00 0.00 C ATOM 447 CG PRO A 365 7.105 -6.904 -2.356 1.00 0.00 C ATOM 448 CD PRO A 365 8.586 -6.646 -2.634 1.00 0.00 C ATOM 0 HA PRO A 365 7.721 -8.735 -5.080 1.00 0.00 H new ATOM 0 HB2 PRO A 365 5.600 -7.731 -3.642 1.00 0.00 H new ATOM 0 HB3 PRO A 365 6.663 -8.925 -2.924 1.00 0.00 H new ATOM 0 HG2 PRO A 365 6.531 -5.982 -2.449 1.00 0.00 H new ATOM 0 HG3 PRO A 365 6.963 -7.266 -1.338 1.00 0.00 H new ATOM 0 HD2 PRO A 365 8.802 -5.579 -2.680 1.00 0.00 H new ATOM 0 HD3 PRO A 365 9.216 -7.065 -1.850 1.00 0.00 H new ATOM 456 N LYS A 366 6.931 -5.559 -5.217 1.00 0.00 N ATOM 457 CA LYS A 366 6.413 -4.546 -6.129 1.00 0.00 C ATOM 458 C LYS A 366 5.016 -4.925 -6.613 1.00 0.00 C ATOM 459 O LYS A 366 4.715 -4.829 -7.802 1.00 0.00 O ATOM 460 CB LYS A 366 7.347 -4.396 -7.330 1.00 0.00 C ATOM 461 CG LYS A 366 8.789 -4.243 -6.842 1.00 0.00 C ATOM 462 CD LYS A 366 9.670 -3.753 -7.993 1.00 0.00 C ATOM 463 CE LYS A 366 9.600 -4.752 -9.150 1.00 0.00 C ATOM 464 NZ LYS A 366 8.478 -4.382 -10.059 1.00 0.00 N ATOM 0 H LYS A 366 7.210 -5.205 -4.302 1.00 0.00 H new ATOM 0 HA LYS A 366 6.356 -3.598 -5.594 1.00 0.00 H new ATOM 0 HB2 LYS A 366 7.263 -5.267 -7.980 1.00 0.00 H new ATOM 0 HB3 LYS A 366 7.058 -3.527 -7.922 1.00 0.00 H new ATOM 0 HG2 LYS A 366 8.830 -3.537 -6.013 1.00 0.00 H new ATOM 0 HG3 LYS A 366 9.160 -5.197 -6.467 1.00 0.00 H new ATOM 0 HD2 LYS A 366 9.337 -2.770 -8.327 1.00 0.00 H new ATOM 0 HD3 LYS A 366 10.700 -3.643 -7.655 1.00 0.00 H new ATOM 0 HE2 LYS A 366 10.541 -4.755 -9.699 1.00 0.00 H new ATOM 0 HE3 LYS A 366 9.453 -5.761 -8.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 7.732 -5.104 -10.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 8.090 -3.460 -9.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 8.828 -4.323 -11.037 1.00 0.00 H new ATOM 478 N LYS A 367 4.170 -5.355 -5.683 1.00 0.00 N ATOM 479 CA LYS A 367 2.808 -5.746 -6.027 1.00 0.00 C ATOM 480 C LYS A 367 2.812 -6.736 -7.188 1.00 0.00 C ATOM 481 O LYS A 367 3.286 -7.862 -7.048 1.00 0.00 O ATOM 482 CB LYS A 367 1.990 -4.511 -6.409 1.00 0.00 C ATOM 483 CG LYS A 367 1.696 -3.685 -5.155 1.00 0.00 C ATOM 484 CD LYS A 367 0.847 -2.470 -5.531 1.00 0.00 C ATOM 485 CE LYS A 367 0.772 -1.510 -4.342 1.00 0.00 C ATOM 486 NZ LYS A 367 -0.587 -0.902 -4.280 1.00 0.00 N ATOM 0 H LYS A 367 4.401 -5.441 -4.693 1.00 0.00 H new ATOM 0 HA LYS A 367 2.357 -6.225 -5.158 1.00 0.00 H new ATOM 0 HB2 LYS A 367 2.538 -3.909 -7.134 1.00 0.00 H new ATOM 0 HB3 LYS A 367 1.057 -4.813 -6.885 1.00 0.00 H new ATOM 0 HG2 LYS A 367 1.171 -4.295 -4.420 1.00 0.00 H new ATOM 0 HG3 LYS A 367 2.629 -3.361 -4.693 1.00 0.00 H new ATOM 0 HD2 LYS A 367 1.280 -1.964 -6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 367 -0.155 -2.788 -5.818 1.00 0.00 H new ATOM 0 HE2 LYS A 367 0.986 -2.044 -3.416 1.00 0.00 H new ATOM 0 HE3 LYS A 367 1.527 -0.730 -4.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 -0.639 -0.249 -3.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 -0.774 -0.380 -5.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 -1.298 -1.652 -4.165 1.00 0.00 H new HETATM 500 N NH2 A 368 2.307 -6.378 -8.337 1.00 0.00 N TER 503 NH2 A 368