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+ -164:sc= 0 (180deg=-0.197) USER MOD Single : A 338 SER OG : rot 67:sc= 0.046 USER MOD Single : A 339 TYR OH : rot 165:sc= -5.58! USER MOD Single : A 340 MET CE :methyl 166:sc= -1.52 (180deg=-2.52!) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -34:sc= 0.506 USER MOD Single : A 349 HIS : no HD1:sc= -3.5! C(o=-3.5!,f=-4.1!) USER MOD Single : A 351 SER OG : rot 65:sc= 0.846 USER MOD Single : A 354 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 359 SER OG : rot 180:sc= -0.611 USER MOD Single : A 363 MET CE :methyl 160:sc= 0 (180deg=-0.374) USER MOD Single : A 366 LYS NZ :NH3+ -112:sc= -1.63 (180deg=-3.76!) USER MOD Single : A 367 LYS NZ :NH3+ -162:sc= -0.152 (180deg=-0.923) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.620 9.344 -6.687 1.00 0.00 C HETATM 2 O ACE A 336 38.581 8.913 -6.049 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.771 9.737 -8.154 1.00 0.00 C HETATM 0 H1 ACE A 336 37.100 9.132 -8.764 1.00 0.00 H new HETATM 0 H2 ACE A 336 37.521 10.791 -8.276 1.00 0.00 H new HETATM 0 H3 ACE A 336 38.800 9.570 -8.471 1.00 0.00 H new ATOM 7 N LYS A 337 36.410 9.498 -6.158 1.00 0.00 N ATOM 8 CA LYS A 337 36.149 9.157 -4.764 1.00 0.00 C ATOM 9 C LYS A 337 34.652 9.218 -4.454 1.00 0.00 C ATOM 10 O LYS A 337 34.259 9.385 -3.298 1.00 0.00 O ATOM 11 CB LYS A 337 36.918 10.112 -3.837 1.00 0.00 C ATOM 12 CG LYS A 337 36.273 11.507 -3.829 1.00 0.00 C ATOM 13 CD LYS A 337 36.085 12.013 -5.262 1.00 0.00 C ATOM 14 CE LYS A 337 35.851 13.524 -5.240 1.00 0.00 C ATOM 15 NZ LYS A 337 34.624 13.825 -4.450 1.00 0.00 N ATOM 0 H LYS A 337 35.601 9.853 -6.668 1.00 0.00 H new ATOM 0 HA LYS A 337 36.490 8.136 -4.593 1.00 0.00 H new ATOM 0 HB2 LYS A 337 36.933 9.708 -2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 337 37.954 10.188 -4.166 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.310 11.467 -3.321 1.00 0.00 H new ATOM 0 HG3 LYS A 337 36.900 12.202 -3.270 1.00 0.00 H new ATOM 0 HD2 LYS A 337 36.965 11.779 -5.861 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.239 11.509 -5.729 1.00 0.00 H new ATOM 0 HE2 LYS A 337 36.712 14.030 -4.802 1.00 0.00 H new ATOM 0 HE3 LYS A 337 35.743 13.901 -6.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 34.310 14.796 -4.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 33.871 13.156 -4.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 34.833 13.734 -3.435 1.00 0.00 H new ATOM 29 N SER A 338 33.824 9.079 -5.489 1.00 0.00 N ATOM 30 CA SER A 338 32.374 9.125 -5.313 1.00 0.00 C ATOM 31 C SER A 338 31.733 7.785 -5.669 1.00 0.00 C ATOM 32 O SER A 338 30.923 7.701 -6.591 1.00 0.00 O ATOM 33 CB SER A 338 31.779 10.221 -6.196 1.00 0.00 C ATOM 34 OG SER A 338 32.282 10.084 -7.519 1.00 0.00 O ATOM 0 H SER A 338 34.130 8.935 -6.451 1.00 0.00 H new ATOM 0 HA SER A 338 32.168 9.341 -4.265 1.00 0.00 H new ATOM 0 HB2 SER A 338 30.691 10.151 -6.199 1.00 0.00 H new ATOM 0 HB3 SER A 338 32.034 11.203 -5.798 1.00 0.00 H new ATOM 0 HG SER A 338 31.945 9.252 -7.913 1.00 0.00 H new ATOM 40 N TYR A 339 32.093 6.741 -4.926 1.00 0.00 N ATOM 41 CA TYR A 339 31.536 5.414 -5.169 1.00 0.00 C ATOM 42 C TYR A 339 32.162 4.381 -4.222 1.00 0.00 C ATOM 43 O TYR A 339 31.880 4.388 -3.024 1.00 0.00 O ATOM 44 CB TYR A 339 31.738 5.014 -6.643 1.00 0.00 C ATOM 45 CG TYR A 339 32.963 5.701 -7.210 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.105 5.888 -6.424 1.00 0.00 C ATOM 47 CD2 TYR A 339 32.940 6.158 -8.534 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.226 6.533 -6.961 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.062 6.803 -9.071 1.00 0.00 C ATOM 50 CZ TYR A 339 35.205 6.990 -8.283 1.00 0.00 C ATOM 51 OH TYR A 339 36.309 7.624 -8.813 1.00 0.00 O ATOM 0 H TYR A 339 32.762 6.787 -4.157 1.00 0.00 H new ATOM 0 HA TYR A 339 30.465 5.441 -4.967 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.850 3.933 -6.722 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.858 5.286 -7.225 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.122 5.535 -5.403 1.00 0.00 H new ATOM 0 HD2 TYR A 339 32.058 6.013 -9.140 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.107 6.678 -6.354 1.00 0.00 H new ATOM 0 HE2 TYR A 339 34.046 7.156 -10.092 1.00 0.00 H new ATOM 0 HH TYR A 339 36.227 7.662 -9.789 1.00 0.00 H new ATOM 61 N MET A 340 33.012 3.502 -4.752 1.00 0.00 N ATOM 62 CA MET A 340 33.655 2.484 -3.927 1.00 0.00 C ATOM 63 C MET A 340 34.512 3.136 -2.851 1.00 0.00 C ATOM 64 O MET A 340 35.099 2.456 -2.009 1.00 0.00 O ATOM 65 CB MET A 340 34.531 1.585 -4.802 1.00 0.00 C ATOM 66 CG MET A 340 35.769 2.362 -5.253 1.00 0.00 C ATOM 67 SD MET A 340 36.210 1.871 -6.939 1.00 0.00 S ATOM 68 CE MET A 340 36.116 3.515 -7.692 1.00 0.00 C ATOM 0 H MET A 340 33.268 3.475 -5.739 1.00 0.00 H new ATOM 0 HA MET A 340 32.881 1.885 -3.448 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.829 0.697 -4.245 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.967 1.243 -5.670 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.573 3.433 -5.215 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.601 2.166 -4.576 1.00 0.00 H new ATOM 0 HE1 MET A 340 36.589 3.493 -8.674 1.00 0.00 H new ATOM 0 HE2 MET A 340 35.071 3.807 -7.799 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.631 4.236 -7.057 1.00 0.00 H new ATOM 78 N ALA A 341 34.585 4.459 -2.893 1.00 0.00 N ATOM 79 CA ALA A 341 35.378 5.206 -1.929 1.00 0.00 C ATOM 80 C ALA A 341 34.524 5.669 -0.755 1.00 0.00 C ATOM 81 O ALA A 341 34.996 5.737 0.380 1.00 0.00 O ATOM 82 CB ALA A 341 35.990 6.427 -2.611 1.00 0.00 C ATOM 0 H ALA A 341 34.105 5.036 -3.584 1.00 0.00 H new ATOM 0 HA ALA A 341 36.162 4.549 -1.552 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.584 6.987 -1.889 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.628 6.103 -3.433 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.195 7.064 -2.999 1.00 0.00 H new ATOM 88 N TYR A 342 33.273 6.011 -1.037 1.00 0.00 N ATOM 89 CA TYR A 342 32.375 6.495 0.001 1.00 0.00 C ATOM 90 C TYR A 342 31.517 5.367 0.575 1.00 0.00 C ATOM 91 O TYR A 342 31.401 5.234 1.793 1.00 0.00 O ATOM 92 CB TYR A 342 31.483 7.598 -0.570 1.00 0.00 C ATOM 93 CG TYR A 342 30.142 7.021 -0.941 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.139 6.890 0.026 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.904 6.611 -2.258 1.00 0.00 C ATOM 96 CE1 TYR A 342 27.895 6.349 -0.324 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.660 6.070 -2.608 1.00 0.00 C ATOM 98 CZ TYR A 342 27.657 5.939 -1.641 1.00 0.00 C ATOM 99 OH TYR A 342 26.431 5.407 -1.986 1.00 0.00 O ATOM 0 H TYR A 342 32.861 5.962 -1.969 1.00 0.00 H new ATOM 0 HA TYR A 342 32.979 6.895 0.816 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.357 8.394 0.164 1.00 0.00 H new ATOM 0 HB3 TYR A 342 31.954 8.043 -1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.324 7.206 1.042 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.679 6.712 -3.004 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.120 6.248 0.422 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.475 5.754 -3.624 1.00 0.00 H new ATOM 0 HH TYR A 342 26.431 5.175 -2.938 1.00 0.00 H new ATOM 109 N LEU A 343 30.906 4.562 -0.293 1.00 0.00 N ATOM 110 CA LEU A 343 30.062 3.471 0.183 1.00 0.00 C ATOM 111 C LEU A 343 30.893 2.451 0.948 1.00 0.00 C ATOM 112 O LEU A 343 30.355 1.607 1.664 1.00 0.00 O ATOM 113 CB LEU A 343 29.327 2.793 -0.981 1.00 0.00 C ATOM 114 CG LEU A 343 30.326 2.090 -1.907 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.343 0.587 -1.610 1.00 0.00 C ATOM 116 CD2 LEU A 343 29.904 2.300 -3.367 1.00 0.00 C ATOM 0 H LEU A 343 30.977 4.642 -1.307 1.00 0.00 H new ATOM 0 HA LEU A 343 29.315 3.892 0.856 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.609 2.070 -0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 343 28.760 3.535 -1.543 1.00 0.00 H new ATOM 0 HG LEU A 343 31.319 2.508 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 343 31.055 0.093 -2.272 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.638 0.424 -0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.348 0.173 -1.774 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.614 1.800 -4.026 1.00 0.00 H new ATOM 0 HD22 LEU A 343 28.909 1.882 -3.522 1.00 0.00 H new ATOM 0 HD23 LEU A 343 29.889 3.367 -3.592 1.00 0.00 H new ATOM 128 N SER A 344 32.210 2.540 0.800 1.00 0.00 N ATOM 129 CA SER A 344 33.110 1.627 1.490 1.00 0.00 C ATOM 130 C SER A 344 33.518 2.213 2.837 1.00 0.00 C ATOM 131 O SER A 344 34.313 1.620 3.569 1.00 0.00 O ATOM 132 CB SER A 344 34.356 1.376 0.639 1.00 0.00 C ATOM 133 OG SER A 344 35.119 0.328 1.222 1.00 0.00 O ATOM 0 H SER A 344 32.675 3.231 0.212 1.00 0.00 H new ATOM 0 HA SER A 344 32.592 0.682 1.654 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.068 1.110 -0.378 1.00 0.00 H new ATOM 0 HB3 SER A 344 34.955 2.284 0.573 1.00 0.00 H new ATOM 0 HG SER A 344 35.037 0.368 2.198 1.00 0.00 H new ATOM 139 N ALA A 345 32.971 3.385 3.150 1.00 0.00 N ATOM 140 CA ALA A 345 33.278 4.061 4.407 1.00 0.00 C ATOM 141 C ALA A 345 32.014 4.255 5.240 1.00 0.00 C ATOM 142 O ALA A 345 32.031 4.948 6.258 1.00 0.00 O ATOM 143 CB ALA A 345 33.906 5.426 4.116 1.00 0.00 C ATOM 0 H ALA A 345 32.314 3.885 2.551 1.00 0.00 H new ATOM 0 HA ALA A 345 33.977 3.442 4.969 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.134 5.929 5.056 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.824 5.290 3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.207 6.033 3.540 1.00 0.00 H new ATOM 149 N GLU A 346 30.919 3.643 4.801 1.00 0.00 N ATOM 150 CA GLU A 346 29.653 3.761 5.516 1.00 0.00 C ATOM 151 C GLU A 346 28.888 2.442 5.483 1.00 0.00 C ATOM 152 O GLU A 346 27.780 2.369 4.952 1.00 0.00 O ATOM 153 CB GLU A 346 28.802 4.861 4.881 1.00 0.00 C ATOM 154 CG GLU A 346 28.658 4.587 3.384 1.00 0.00 C ATOM 155 CD GLU A 346 27.189 4.652 2.982 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.637 5.740 3.000 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.636 3.611 2.666 1.00 0.00 O ATOM 0 H GLU A 346 30.882 3.065 3.961 1.00 0.00 H new ATOM 0 HA GLU A 346 29.866 4.014 6.554 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.820 4.895 5.352 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.266 5.834 5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.232 5.318 2.815 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.066 3.605 3.145 1.00 0.00 H new ATOM 164 N LEU A 347 29.487 1.404 6.052 1.00 0.00 N ATOM 165 CA LEU A 347 28.854 0.090 6.084 1.00 0.00 C ATOM 166 C LEU A 347 29.065 -0.573 7.440 1.00 0.00 C ATOM 167 O LEU A 347 28.680 -1.724 7.647 1.00 0.00 O ATOM 168 CB LEU A 347 29.441 -0.797 4.984 1.00 0.00 C ATOM 169 CG LEU A 347 30.961 -0.867 5.145 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.375 -2.306 5.456 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.631 -0.413 3.848 1.00 0.00 C ATOM 0 H LEU A 347 30.405 1.444 6.495 1.00 0.00 H new ATOM 0 HA LEU A 347 27.784 0.218 5.917 1.00 0.00 H new ATOM 0 HB2 LEU A 347 29.012 -1.797 5.040 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.186 -0.396 4.003 1.00 0.00 H new ATOM 0 HG LEU A 347 31.271 -0.215 5.962 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.458 -2.356 5.571 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.897 -2.631 6.380 1.00 0.00 H new ATOM 0 HD13 LEU A 347 31.066 -2.958 4.639 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.714 -0.462 3.961 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.322 -1.065 3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.336 0.612 3.626 1.00 0.00 H new ATOM 183 N PHE A 348 29.685 0.159 8.359 1.00 0.00 N ATOM 184 CA PHE A 348 29.950 -0.367 9.693 1.00 0.00 C ATOM 185 C PHE A 348 29.793 0.729 10.740 1.00 0.00 C ATOM 186 O PHE A 348 29.908 0.477 11.940 1.00 0.00 O ATOM 187 CB PHE A 348 31.372 -0.930 9.751 1.00 0.00 C ATOM 188 CG PHE A 348 32.217 -0.289 8.672 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.192 1.100 8.496 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.025 -1.084 7.852 1.00 0.00 C ATOM 191 CE1 PHE A 348 32.975 1.693 7.498 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.809 -0.491 6.855 1.00 0.00 C ATOM 193 CZ PHE A 348 33.785 0.897 6.678 1.00 0.00 C ATOM 0 H PHE A 348 30.012 1.113 8.206 1.00 0.00 H new ATOM 0 HA PHE A 348 29.233 -1.160 9.904 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.810 -0.739 10.731 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.351 -2.011 9.616 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.569 1.714 9.130 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.044 -2.155 7.988 1.00 0.00 H new ATOM 0 HE1 PHE A 348 32.954 2.764 7.361 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.433 -1.105 6.222 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.391 1.354 5.910 1.00 0.00 H new ATOM 203 N HIS A 349 29.540 1.949 10.277 1.00 0.00 N ATOM 204 CA HIS A 349 29.382 3.078 11.180 1.00 0.00 C ATOM 205 C HIS A 349 28.235 2.823 12.153 1.00 0.00 C ATOM 206 O HIS A 349 28.378 3.022 13.360 1.00 0.00 O ATOM 207 CB HIS A 349 29.124 4.353 10.373 1.00 0.00 C ATOM 208 CG HIS A 349 27.786 4.267 9.695 1.00 0.00 C ATOM 209 ND1 HIS A 349 26.645 4.844 10.231 1.00 0.00 N ATOM 210 CD2 HIS A 349 27.392 3.686 8.515 1.00 0.00 C ATOM 211 CE1 HIS A 349 25.630 4.599 9.384 1.00 0.00 C ATOM 212 NE2 HIS A 349 26.030 3.897 8.320 1.00 0.00 N ATOM 0 H HIS A 349 29.441 2.178 9.288 1.00 0.00 H new ATOM 0 HA HIS A 349 30.299 3.203 11.756 1.00 0.00 H new ATOM 0 HB2 HIS A 349 29.153 5.222 11.030 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.910 4.489 9.630 1.00 0.00 H new ATOM 0 HD2 HIS A 349 28.041 3.147 7.840 1.00 0.00 H new ATOM 0 HE1 HIS A 349 24.614 4.930 9.544 1.00 0.00 H new ATOM 0 HE2 HIS A 349 25.460 3.583 7.534 1.00 0.00 H new ATOM 220 N LEU A 350 27.104 2.371 11.619 1.00 0.00 N ATOM 221 CA LEU A 350 25.936 2.073 12.432 1.00 0.00 C ATOM 222 C LEU A 350 26.343 1.439 13.758 1.00 0.00 C ATOM 223 O LEU A 350 25.886 1.853 14.817 1.00 0.00 O ATOM 224 CB LEU A 350 24.996 1.115 11.678 1.00 0.00 C ATOM 225 CG LEU A 350 25.800 0.147 10.800 1.00 0.00 C ATOM 226 CD1 LEU A 350 25.149 -1.236 10.848 1.00 0.00 C ATOM 227 CD2 LEU A 350 25.808 0.647 9.352 1.00 0.00 C ATOM 0 H LEU A 350 26.975 2.203 10.621 1.00 0.00 H new ATOM 0 HA LEU A 350 25.419 3.011 12.634 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.394 0.552 12.391 1.00 0.00 H new ATOM 0 HB3 LEU A 350 24.305 1.687 11.059 1.00 0.00 H new ATOM 0 HG LEU A 350 26.824 0.090 11.170 1.00 0.00 H new ATOM 0 HD11 LEU A 350 25.717 -1.927 10.225 1.00 0.00 H new ATOM 0 HD12 LEU A 350 25.139 -1.598 11.876 1.00 0.00 H new ATOM 0 HD13 LEU A 350 24.126 -1.170 10.477 1.00 0.00 H new ATOM 0 HD21 LEU A 350 26.380 -0.043 8.732 1.00 0.00 H new ATOM 0 HD22 LEU A 350 24.785 0.705 8.981 1.00 0.00 H new ATOM 0 HD23 LEU A 350 26.265 1.636 9.311 1.00 0.00 H new ATOM 239 N SER A 351 27.190 0.422 13.691 1.00 0.00 N ATOM 240 CA SER A 351 27.631 -0.277 14.893 1.00 0.00 C ATOM 241 C SER A 351 28.326 0.658 15.885 1.00 0.00 C ATOM 242 O SER A 351 29.542 0.586 16.066 1.00 0.00 O ATOM 243 CB SER A 351 28.579 -1.412 14.506 1.00 0.00 C ATOM 244 OG SER A 351 29.872 -0.879 14.247 1.00 0.00 O ATOM 0 H SER A 351 27.585 0.062 12.822 1.00 0.00 H new ATOM 0 HA SER A 351 26.744 -0.676 15.385 1.00 0.00 H new ATOM 0 HB2 SER A 351 28.631 -2.147 15.309 1.00 0.00 H new ATOM 0 HB3 SER A 351 28.203 -1.930 13.623 1.00 0.00 H new ATOM 0 HG SER A 351 30.242 -0.502 15.073 1.00 0.00 H new ATOM 250 N GLY A 352 27.553 1.528 16.534 1.00 0.00 N ATOM 251 CA GLY A 352 28.116 2.454 17.508 1.00 0.00 C ATOM 252 C GLY A 352 27.410 3.789 17.407 1.00 0.00 C ATOM 253 O GLY A 352 27.146 4.454 18.409 1.00 0.00 O ATOM 0 H GLY A 352 26.545 1.609 16.403 1.00 0.00 H new ATOM 0 HA2 GLY A 352 28.008 2.049 18.514 1.00 0.00 H new ATOM 0 HA3 GLY A 352 29.184 2.581 17.329 1.00 0.00 H new ATOM 257 N ILE A 353 27.099 4.161 16.179 1.00 0.00 N ATOM 258 CA ILE A 353 26.408 5.405 15.910 1.00 0.00 C ATOM 259 C ILE A 353 24.906 5.151 15.840 1.00 0.00 C ATOM 260 O ILE A 353 24.097 6.055 16.043 1.00 0.00 O ATOM 261 CB ILE A 353 26.899 5.960 14.579 1.00 0.00 C ATOM 262 CG1 ILE A 353 28.284 6.582 14.779 1.00 0.00 C ATOM 263 CG2 ILE A 353 25.929 7.026 14.070 1.00 0.00 C ATOM 264 CD1 ILE A 353 29.153 6.310 13.552 1.00 0.00 C ATOM 0 H ILE A 353 27.317 3.613 15.347 1.00 0.00 H new ATOM 0 HA ILE A 353 26.609 6.122 16.706 1.00 0.00 H new ATOM 0 HB ILE A 353 26.956 5.154 13.847 1.00 0.00 H new ATOM 0 HG12 ILE A 353 28.191 7.656 14.940 1.00 0.00 H new ATOM 0 HG13 ILE A 353 28.755 6.166 15.670 1.00 0.00 H new ATOM 0 HG21 ILE A 353 26.286 7.418 13.118 1.00 0.00 H new ATOM 0 HG22 ILE A 353 24.942 6.584 13.933 1.00 0.00 H new ATOM 0 HG23 ILE A 353 25.866 7.837 14.796 1.00 0.00 H new ATOM 0 HD11 ILE A 353 30.138 6.754 13.698 1.00 0.00 H new ATOM 0 HD12 ILE A 353 29.257 5.234 13.411 1.00 0.00 H new ATOM 0 HD13 ILE A 353 28.685 6.747 12.670 1.00 0.00 H new ATOM 276 N MET A 354 24.554 3.905 15.541 1.00 0.00 N ATOM 277 CA MET A 354 23.158 3.505 15.418 1.00 0.00 C ATOM 278 C MET A 354 22.453 3.491 16.772 1.00 0.00 C ATOM 279 O MET A 354 21.271 3.818 16.872 1.00 0.00 O ATOM 280 CB MET A 354 23.072 2.111 14.806 1.00 0.00 C ATOM 281 CG MET A 354 23.514 1.073 15.839 1.00 0.00 C ATOM 282 SD MET A 354 24.114 -0.408 14.988 1.00 0.00 S ATOM 283 CE MET A 354 23.395 -1.625 16.118 1.00 0.00 C ATOM 0 H MET A 354 25.221 3.151 15.379 1.00 0.00 H new ATOM 0 HA MET A 354 22.663 4.235 14.777 1.00 0.00 H new ATOM 0 HB2 MET A 354 22.051 1.906 14.483 1.00 0.00 H new ATOM 0 HB3 MET A 354 23.705 2.051 13.921 1.00 0.00 H new ATOM 0 HG2 MET A 354 24.300 1.486 16.471 1.00 0.00 H new ATOM 0 HG3 MET A 354 22.680 0.817 16.493 1.00 0.00 H new ATOM 0 HE1 MET A 354 23.645 -2.630 15.778 1.00 0.00 H new ATOM 0 HE2 MET A 354 23.795 -1.471 17.120 1.00 0.00 H new ATOM 0 HE3 MET A 354 22.312 -1.508 16.138 1.00 0.00 H new ATOM 293 N ALA A 355 23.186 3.094 17.805 1.00 0.00 N ATOM 294 CA ALA A 355 22.630 3.018 19.149 1.00 0.00 C ATOM 295 C ALA A 355 22.325 4.411 19.667 1.00 0.00 C ATOM 296 O ALA A 355 21.619 4.580 20.661 1.00 0.00 O ATOM 297 CB ALA A 355 23.629 2.329 20.078 1.00 0.00 C ATOM 0 H ALA A 355 24.166 2.820 17.737 1.00 0.00 H new ATOM 0 HA ALA A 355 21.705 2.442 19.120 1.00 0.00 H new ATOM 0 HB1 ALA A 355 23.212 2.273 21.083 1.00 0.00 H new ATOM 0 HB2 ALA A 355 23.831 1.322 19.712 1.00 0.00 H new ATOM 0 HB3 ALA A 355 24.557 2.900 20.102 1.00 0.00 H new ATOM 303 N LEU A 356 22.868 5.400 18.975 1.00 0.00 N ATOM 304 CA LEU A 356 22.668 6.789 19.345 1.00 0.00 C ATOM 305 C LEU A 356 21.944 7.529 18.232 1.00 0.00 C ATOM 306 O LEU A 356 21.389 8.602 18.462 1.00 0.00 O ATOM 307 CB LEU A 356 24.014 7.464 19.615 1.00 0.00 C ATOM 308 CG LEU A 356 25.153 6.512 19.252 1.00 0.00 C ATOM 309 CD1 LEU A 356 26.479 7.275 19.269 1.00 0.00 C ATOM 310 CD2 LEU A 356 25.214 5.366 20.266 1.00 0.00 C ATOM 0 H LEU A 356 23.453 5.264 18.151 1.00 0.00 H new ATOM 0 HA LEU A 356 22.063 6.821 20.251 1.00 0.00 H new ATOM 0 HB2 LEU A 356 24.095 8.381 19.032 1.00 0.00 H new ATOM 0 HB3 LEU A 356 24.085 7.747 20.665 1.00 0.00 H new ATOM 0 HG LEU A 356 24.977 6.104 18.257 1.00 0.00 H new ATOM 0 HD11 LEU A 356 27.292 6.597 19.010 1.00 0.00 H new ATOM 0 HD12 LEU A 356 26.440 8.088 18.544 1.00 0.00 H new ATOM 0 HD13 LEU A 356 26.651 7.684 20.265 1.00 0.00 H new ATOM 0 HD21 LEU A 356 26.028 4.690 20.003 1.00 0.00 H new ATOM 0 HD22 LEU A 356 25.387 5.771 21.263 1.00 0.00 H new ATOM 0 HD23 LEU A 356 24.271 4.820 20.255 1.00 0.00 H new ATOM 322 N ILE A 357 21.957 6.953 17.023 1.00 0.00 N ATOM 323 CA ILE A 357 21.284 7.583 15.877 1.00 0.00 C ATOM 324 C ILE A 357 20.048 8.348 16.340 1.00 0.00 C ATOM 325 O ILE A 357 19.771 9.449 15.866 1.00 0.00 O ATOM 326 CB ILE A 357 20.884 6.514 14.837 1.00 0.00 C ATOM 327 CG1 ILE A 357 21.902 6.531 13.687 1.00 0.00 C ATOM 328 CG2 ILE A 357 19.475 6.793 14.272 1.00 0.00 C ATOM 329 CD1 ILE A 357 21.616 5.388 12.706 1.00 0.00 C ATOM 0 H ILE A 357 22.417 6.067 16.813 1.00 0.00 H new ATOM 0 HA ILE A 357 21.977 8.285 15.413 1.00 0.00 H new ATOM 0 HB ILE A 357 20.874 5.539 15.324 1.00 0.00 H new ATOM 0 HG12 ILE A 357 21.856 7.487 13.165 1.00 0.00 H new ATOM 0 HG13 ILE A 357 22.912 6.434 14.085 1.00 0.00 H new ATOM 0 HG21 ILE A 357 19.217 6.026 13.542 1.00 0.00 H new ATOM 0 HG22 ILE A 357 18.748 6.780 15.084 1.00 0.00 H new ATOM 0 HG23 ILE A 357 19.463 7.771 13.790 1.00 0.00 H new ATOM 0 HD11 ILE A 357 22.345 5.412 11.896 1.00 0.00 H new ATOM 0 HD12 ILE A 357 21.686 4.434 13.229 1.00 0.00 H new ATOM 0 HD13 ILE A 357 20.613 5.504 12.295 1.00 0.00 H new ATOM 341 N ALA A 358 19.307 7.748 17.265 1.00 0.00 N ATOM 342 CA ALA A 358 18.097 8.373 17.786 1.00 0.00 C ATOM 343 C ALA A 358 18.377 9.116 19.090 1.00 0.00 C ATOM 344 O ALA A 358 17.683 10.075 19.429 1.00 0.00 O ATOM 345 CB ALA A 358 17.027 7.306 18.024 1.00 0.00 C ATOM 0 H ALA A 358 19.521 6.835 17.667 1.00 0.00 H new ATOM 0 HA ALA A 358 17.743 9.095 17.050 1.00 0.00 H new ATOM 0 HB1 ALA A 358 16.124 7.777 18.413 1.00 0.00 H new ATOM 0 HB2 ALA A 358 16.798 6.804 17.084 1.00 0.00 H new ATOM 0 HB3 ALA A 358 17.395 6.576 18.745 1.00 0.00 H new ATOM 351 N SER A 359 19.390 8.663 19.824 1.00 0.00 N ATOM 352 CA SER A 359 19.741 9.291 21.096 1.00 0.00 C ATOM 353 C SER A 359 20.727 10.439 20.888 1.00 0.00 C ATOM 354 O SER A 359 20.480 11.566 21.318 1.00 0.00 O ATOM 355 CB SER A 359 20.357 8.254 22.033 1.00 0.00 C ATOM 356 OG SER A 359 21.747 8.514 22.174 1.00 0.00 O ATOM 0 H SER A 359 19.978 7.871 19.564 1.00 0.00 H new ATOM 0 HA SER A 359 18.830 9.693 21.539 1.00 0.00 H new ATOM 0 HB2 SER A 359 19.868 8.291 23.006 1.00 0.00 H new ATOM 0 HB3 SER A 359 20.202 7.251 21.636 1.00 0.00 H new ATOM 0 HG SER A 359 22.144 7.851 22.776 1.00 0.00 H new ATOM 362 N GLY A 360 21.842 10.146 20.230 1.00 0.00 N ATOM 363 CA GLY A 360 22.858 11.159 19.973 1.00 0.00 C ATOM 364 C GLY A 360 22.667 11.776 18.597 1.00 0.00 C ATOM 365 O GLY A 360 23.385 11.449 17.652 1.00 0.00 O ATOM 0 H GLY A 360 22.065 9.220 19.866 1.00 0.00 H new ATOM 0 HA2 GLY A 360 22.805 11.936 20.736 1.00 0.00 H new ATOM 0 HA3 GLY A 360 23.850 10.712 20.042 1.00 0.00 H new ATOM 369 N VAL A 361 21.690 12.667 18.488 1.00 0.00 N ATOM 370 CA VAL A 361 21.408 13.318 17.220 1.00 0.00 C ATOM 371 C VAL A 361 20.530 14.548 17.433 1.00 0.00 C ATOM 372 O VAL A 361 20.163 15.234 16.479 1.00 0.00 O ATOM 373 CB VAL A 361 20.718 12.324 16.285 1.00 0.00 C ATOM 374 CG1 VAL A 361 19.196 12.430 16.431 1.00 0.00 C ATOM 375 CG2 VAL A 361 21.113 12.627 14.837 1.00 0.00 C ATOM 0 H VAL A 361 21.085 12.952 19.258 1.00 0.00 H new ATOM 0 HA VAL A 361 22.344 13.647 16.769 1.00 0.00 H new ATOM 0 HB VAL A 361 21.031 11.314 16.548 1.00 0.00 H new ATOM 0 HG11 VAL A 361 18.716 11.718 15.760 1.00 0.00 H new ATOM 0 HG12 VAL A 361 18.913 12.208 17.460 1.00 0.00 H new ATOM 0 HG13 VAL A 361 18.876 13.440 16.177 1.00 0.00 H new ATOM 0 HG21 VAL A 361 20.621 11.919 14.170 1.00 0.00 H new ATOM 0 HG22 VAL A 361 20.805 13.641 14.580 1.00 0.00 H new ATOM 0 HG23 VAL A 361 22.194 12.538 14.728 1.00 0.00 H new ATOM 385 N VAL A 362 20.194 14.816 18.691 1.00 0.00 N ATOM 386 CA VAL A 362 19.356 15.963 19.023 1.00 0.00 C ATOM 387 C VAL A 362 20.197 17.088 19.618 1.00 0.00 C ATOM 388 O VAL A 362 21.202 16.839 20.285 1.00 0.00 O ATOM 389 CB VAL A 362 18.277 15.545 20.024 1.00 0.00 C ATOM 390 CG1 VAL A 362 18.938 14.959 21.273 1.00 0.00 C ATOM 391 CG2 VAL A 362 17.446 16.769 20.414 1.00 0.00 C ATOM 0 H VAL A 362 20.487 14.258 19.493 1.00 0.00 H new ATOM 0 HA VAL A 362 18.885 16.324 18.108 1.00 0.00 H new ATOM 0 HB VAL A 362 17.630 14.794 19.570 1.00 0.00 H new ATOM 0 HG11 VAL A 362 18.169 14.661 21.986 1.00 0.00 H new ATOM 0 HG12 VAL A 362 19.532 14.088 20.996 1.00 0.00 H new ATOM 0 HG13 VAL A 362 19.584 15.709 21.729 1.00 0.00 H new ATOM 0 HG21 VAL A 362 16.676 16.474 21.127 1.00 0.00 H new ATOM 0 HG22 VAL A 362 18.094 17.519 20.868 1.00 0.00 H new ATOM 0 HG23 VAL A 362 16.975 17.188 19.525 1.00 0.00 H new ATOM 401 N MET A 363 19.780 18.325 19.371 1.00 0.00 N ATOM 402 CA MET A 363 20.503 19.482 19.889 1.00 0.00 C ATOM 403 C MET A 363 19.864 20.776 19.394 1.00 0.00 C ATOM 404 O MET A 363 18.833 20.754 18.722 1.00 0.00 O ATOM 405 CB MET A 363 21.964 19.429 19.440 1.00 0.00 C ATOM 406 CG MET A 363 22.044 18.852 18.025 1.00 0.00 C ATOM 407 SD MET A 363 23.428 19.614 17.141 1.00 0.00 S ATOM 408 CE MET A 363 24.747 19.012 18.222 1.00 0.00 C ATOM 0 H MET A 363 18.952 18.552 18.820 1.00 0.00 H new ATOM 0 HA MET A 363 20.457 19.459 20.978 1.00 0.00 H new ATOM 0 HB2 MET A 363 22.398 20.429 19.461 1.00 0.00 H new ATOM 0 HB3 MET A 363 22.545 18.814 20.128 1.00 0.00 H new ATOM 0 HG2 MET A 363 22.177 17.771 18.068 1.00 0.00 H new ATOM 0 HG3 MET A 363 21.112 19.037 17.492 1.00 0.00 H new ATOM 0 HE1 MET A 363 25.699 19.053 17.692 1.00 0.00 H new ATOM 0 HE2 MET A 363 24.800 19.637 19.113 1.00 0.00 H new ATOM 0 HE3 MET A 363 24.538 17.982 18.513 1.00 0.00 H new ATOM 418 N ARG A 364 20.485 21.902 19.730 1.00 0.00 N ATOM 419 CA ARG A 364 19.969 23.201 19.313 1.00 0.00 C ATOM 420 C ARG A 364 21.111 24.190 19.107 1.00 0.00 C ATOM 421 O ARG A 364 21.331 25.080 19.928 1.00 0.00 O ATOM 422 CB ARG A 364 19.004 23.743 20.369 1.00 0.00 C ATOM 423 CG ARG A 364 18.276 24.970 19.815 1.00 0.00 C ATOM 424 CD ARG A 364 16.808 24.622 19.561 1.00 0.00 C ATOM 425 NE ARG A 364 16.106 25.774 19.007 1.00 0.00 N ATOM 426 CZ ARG A 364 14.795 25.743 18.794 1.00 0.00 C ATOM 427 NH1 ARG A 364 14.113 24.668 19.080 1.00 0.00 N ATOM 428 NH2 ARG A 364 14.190 26.787 18.298 1.00 0.00 N ATOM 0 H ARG A 364 21.340 21.942 20.285 1.00 0.00 H new ATOM 0 HA ARG A 364 19.439 23.075 18.369 1.00 0.00 H new ATOM 0 HB2 ARG A 364 18.283 22.974 20.647 1.00 0.00 H new ATOM 0 HB3 ARG A 364 19.551 24.009 21.274 1.00 0.00 H new ATOM 0 HG2 ARG A 364 18.348 25.798 20.521 1.00 0.00 H new ATOM 0 HG3 ARG A 364 18.748 25.299 18.889 1.00 0.00 H new ATOM 0 HD2 ARG A 364 16.740 23.780 18.872 1.00 0.00 H new ATOM 0 HD3 ARG A 364 16.334 24.311 20.492 1.00 0.00 H new ATOM 0 HE ARG A 364 16.631 26.618 18.779 1.00 0.00 H new ATOM 0 HH11 ARG A 364 14.586 23.852 19.467 1.00 0.00 H new ATOM 0 HH12 ARG A 364 13.106 24.644 18.917 1.00 0.00 H new ATOM 0 HH21 ARG A 364 14.724 27.627 18.074 1.00 0.00 H new ATOM 0 HH22 ARG A 364 13.183 26.763 18.134 1.00 0.00 H new ATOM 442 N PRO A 365 21.834 24.044 18.030 1.00 0.00 N ATOM 443 CA PRO A 365 22.981 24.931 17.699 1.00 0.00 C ATOM 444 C PRO A 365 22.533 26.227 17.026 1.00 0.00 C ATOM 445 O PRO A 365 23.006 27.311 17.370 1.00 0.00 O ATOM 446 CB PRO A 365 23.813 24.078 16.745 1.00 0.00 C ATOM 447 CG PRO A 365 22.841 23.162 16.073 1.00 0.00 C ATOM 448 CD PRO A 365 21.636 23.010 17.005 1.00 0.00 C ATOM 0 HA PRO A 365 23.527 25.254 18.585 1.00 0.00 H new ATOM 0 HB2 PRO A 365 24.334 24.699 16.017 1.00 0.00 H new ATOM 0 HB3 PRO A 365 24.574 23.514 17.285 1.00 0.00 H new ATOM 0 HG2 PRO A 365 22.533 23.569 15.110 1.00 0.00 H new ATOM 0 HG3 PRO A 365 23.299 22.193 15.877 1.00 0.00 H new ATOM 0 HD2 PRO A 365 20.698 23.156 16.469 1.00 0.00 H new ATOM 0 HD3 PRO A 365 21.599 22.014 17.447 1.00 0.00 H new ATOM 456 N LYS A 366 21.622 26.107 16.067 1.00 0.00 N ATOM 457 CA LYS A 366 21.118 27.275 15.353 1.00 0.00 C ATOM 458 C LYS A 366 22.253 27.985 14.622 1.00 0.00 C ATOM 459 O LYS A 366 22.228 29.203 14.451 1.00 0.00 O ATOM 460 CB LYS A 366 20.456 28.244 16.335 1.00 0.00 C ATOM 461 CG LYS A 366 19.569 27.462 17.306 1.00 0.00 C ATOM 462 CD LYS A 366 18.699 28.437 18.102 1.00 0.00 C ATOM 463 CE LYS A 366 19.595 29.437 18.836 1.00 0.00 C ATOM 464 NZ LYS A 366 19.907 30.580 17.934 1.00 0.00 N ATOM 0 H LYS A 366 21.219 25.219 15.767 1.00 0.00 H new ATOM 0 HA LYS A 366 20.382 26.941 14.622 1.00 0.00 H new ATOM 0 HB2 LYS A 366 21.217 28.796 16.886 1.00 0.00 H new ATOM 0 HB3 LYS A 366 19.860 28.978 15.792 1.00 0.00 H new ATOM 0 HG2 LYS A 366 18.940 26.762 16.757 1.00 0.00 H new ATOM 0 HG3 LYS A 366 20.186 26.872 17.984 1.00 0.00 H new ATOM 0 HD2 LYS A 366 18.019 28.964 17.433 1.00 0.00 H new ATOM 0 HD3 LYS A 366 18.083 27.891 18.817 1.00 0.00 H new ATOM 0 HE2 LYS A 366 19.096 29.796 19.736 1.00 0.00 H new ATOM 0 HE3 LYS A 366 20.516 28.950 19.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 20.917 30.562 17.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 19.338 30.503 17.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 19.684 31.474 18.416 1.00 0.00 H new ATOM 478 N LYS A 367 23.248 27.215 14.193 1.00 0.00 N ATOM 479 CA LYS A 367 24.388 27.780 13.481 1.00 0.00 C ATOM 480 C LYS A 367 25.106 28.810 14.348 1.00 0.00 C ATOM 481 O LYS A 367 25.812 29.676 13.834 1.00 0.00 O ATOM 482 CB LYS A 367 23.917 28.442 12.185 1.00 0.00 C ATOM 483 CG LYS A 367 22.925 27.522 11.472 1.00 0.00 C ATOM 484 CD LYS A 367 22.582 28.105 10.099 1.00 0.00 C ATOM 485 CE LYS A 367 21.414 27.328 9.491 1.00 0.00 C ATOM 486 NZ LYS A 367 21.554 25.881 9.820 1.00 0.00 N ATOM 0 H LYS A 367 23.288 26.204 14.325 1.00 0.00 H new ATOM 0 HA LYS A 367 25.082 26.973 13.246 1.00 0.00 H new ATOM 0 HB2 LYS A 367 23.447 29.401 12.404 1.00 0.00 H new ATOM 0 HB3 LYS A 367 24.770 28.646 11.538 1.00 0.00 H new ATOM 0 HG2 LYS A 367 23.353 26.526 11.359 1.00 0.00 H new ATOM 0 HG3 LYS A 367 22.020 27.414 12.069 1.00 0.00 H new ATOM 0 HD2 LYS A 367 22.321 29.159 10.195 1.00 0.00 H new ATOM 0 HD3 LYS A 367 23.450 28.050 9.442 1.00 0.00 H new ATOM 0 HE2 LYS A 367 20.469 27.710 9.877 1.00 0.00 H new ATOM 0 HE3 LYS A 367 21.395 27.466 8.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 20.960 25.320 9.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 22.548 25.595 9.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 21.252 25.717 10.802 1.00 0.00 H new HETATM 500 N NH2 A 368 24.966 28.765 15.645 1.00 0.00 N TER 503 NH2 A 368