USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=9 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 USER MOD Single : A 339 TYR OH : rot 165:sc= -5.58! USER MOD Single : A 340 MET CE :methyl -148:sc= -3.27! (180deg=-7.51!) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -6:sc= 0.932 USER MOD Single : A 349 HIS :FLIP no HD1:sc= -2.05! 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 171:sc= -0.631 (180deg=-0.826) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 367 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.705 9.158 -6.800 1.00 0.00 C HETATM 2 O ACE A 336 38.655 8.685 -6.175 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.849 9.536 -8.270 1.00 0.00 C HETATM 0 H1 ACE A 336 37.140 8.960 -8.865 1.00 0.00 H new HETATM 0 H2 ACE A 336 37.647 10.600 -8.394 1.00 0.00 H new HETATM 0 H3 ACE A 336 38.864 9.319 -8.604 1.00 0.00 H new ATOM 7 N LYS A 337 36.513 9.373 -6.252 1.00 0.00 N ATOM 8 CA LYS A 337 36.260 9.054 -4.851 1.00 0.00 C ATOM 9 C LYS A 337 34.774 9.186 -4.516 1.00 0.00 C ATOM 10 O LYS A 337 34.408 9.376 -3.355 1.00 0.00 O ATOM 11 CB LYS A 337 37.088 9.977 -3.944 1.00 0.00 C ATOM 12 CG LYS A 337 36.503 11.399 -3.928 1.00 0.00 C ATOM 13 CD LYS A 337 36.295 11.902 -5.359 1.00 0.00 C ATOM 14 CE LYS A 337 36.107 13.421 -5.340 1.00 0.00 C ATOM 15 NZ LYS A 337 37.385 14.084 -5.725 1.00 0.00 N ATOM 0 H LYS A 337 35.714 9.763 -6.751 1.00 0.00 H new ATOM 0 HA LYS A 337 36.556 8.019 -4.679 1.00 0.00 H new ATOM 0 HB2 LYS A 337 37.107 9.576 -2.931 1.00 0.00 H new ATOM 0 HB3 LYS A 337 38.120 10.008 -4.294 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.554 11.404 -3.392 1.00 0.00 H new ATOM 0 HG3 LYS A 337 37.175 12.070 -3.393 1.00 0.00 H new ATOM 0 HD2 LYS A 337 37.153 11.638 -5.978 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.423 11.422 -5.802 1.00 0.00 H new ATOM 0 HE2 LYS A 337 35.313 13.709 -6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 337 35.800 13.748 -4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 37.258 15.116 -5.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 38.131 13.819 -5.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 37.659 13.781 -6.681 1.00 0.00 H new ATOM 29 N SER A 338 33.923 9.081 -5.537 1.00 0.00 N ATOM 30 CA SER A 338 32.479 9.194 -5.337 1.00 0.00 C ATOM 31 C SER A 338 31.769 7.893 -5.701 1.00 0.00 C ATOM 32 O SER A 338 30.971 7.853 -6.637 1.00 0.00 O ATOM 33 CB SER A 338 31.927 10.331 -6.196 1.00 0.00 C ATOM 34 OG SER A 338 30.676 10.753 -5.669 1.00 0.00 O ATOM 0 H SER A 338 34.206 8.919 -6.503 1.00 0.00 H new ATOM 0 HA SER A 338 32.298 9.403 -4.283 1.00 0.00 H new ATOM 0 HB2 SER A 338 32.629 11.165 -6.210 1.00 0.00 H new ATOM 0 HB3 SER A 338 31.807 9.998 -7.227 1.00 0.00 H new ATOM 0 HG SER A 338 30.320 11.483 -6.217 1.00 0.00 H new ATOM 40 N TYR A 339 32.056 6.833 -4.951 1.00 0.00 N ATOM 41 CA TYR A 339 31.427 5.540 -5.202 1.00 0.00 C ATOM 42 C TYR A 339 31.991 4.471 -4.255 1.00 0.00 C ATOM 43 O TYR A 339 31.716 4.496 -3.056 1.00 0.00 O ATOM 44 CB TYR A 339 31.619 5.140 -6.675 1.00 0.00 C ATOM 45 CG TYR A 339 32.902 5.734 -7.219 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.047 5.816 -6.417 1.00 0.00 C ATOM 47 CD2 TYR A 339 32.935 6.206 -8.536 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.225 6.370 -6.932 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.113 6.760 -9.052 1.00 0.00 C ATOM 50 CZ TYR A 339 35.258 6.842 -8.250 1.00 0.00 C ATOM 51 OH TYR A 339 36.418 7.387 -8.758 1.00 0.00 O ATOM 0 H TYR A 339 32.714 6.843 -4.171 1.00 0.00 H new ATOM 0 HA TYR A 339 30.358 5.622 -5.006 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.647 4.054 -6.763 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.771 5.486 -7.266 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.021 5.452 -5.401 1.00 0.00 H new ATOM 0 HD2 TYR A 339 32.052 6.143 -9.154 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.108 6.433 -6.313 1.00 0.00 H new ATOM 0 HE2 TYR A 339 34.138 7.124 -10.068 1.00 0.00 H new ATOM 0 HH TYR A 339 36.353 7.443 -9.734 1.00 0.00 H new ATOM 61 N MET A 340 32.780 3.542 -4.790 1.00 0.00 N ATOM 62 CA MET A 340 33.369 2.486 -3.975 1.00 0.00 C ATOM 63 C MET A 340 34.306 3.077 -2.931 1.00 0.00 C ATOM 64 O MET A 340 34.856 2.361 -2.095 1.00 0.00 O ATOM 65 CB MET A 340 34.147 1.519 -4.869 1.00 0.00 C ATOM 66 CG MET A 340 35.086 2.311 -5.781 1.00 0.00 C ATOM 67 SD MET A 340 34.312 2.522 -7.404 1.00 0.00 S ATOM 68 CE MET A 340 35.618 3.526 -8.153 1.00 0.00 C ATOM 0 H MET A 340 33.024 3.500 -5.779 1.00 0.00 H new ATOM 0 HA MET A 340 32.567 1.951 -3.466 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.719 0.822 -4.257 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.457 0.925 -5.468 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.304 3.284 -5.340 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.037 1.788 -5.885 1.00 0.00 H new ATOM 0 HE1 MET A 340 35.178 4.221 -8.868 1.00 0.00 H new ATOM 0 HE2 MET A 340 36.137 4.086 -7.376 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.327 2.877 -8.667 1.00 0.00 H new ATOM 78 N ALA A 341 34.485 4.389 -2.993 1.00 0.00 N ATOM 79 CA ALA A 341 35.362 5.078 -2.058 1.00 0.00 C ATOM 80 C ALA A 341 34.581 5.589 -0.855 1.00 0.00 C ATOM 81 O ALA A 341 35.122 5.702 0.245 1.00 0.00 O ATOM 82 CB ALA A 341 36.029 6.259 -2.760 1.00 0.00 C ATOM 0 H ALA A 341 34.036 4.996 -3.679 1.00 0.00 H new ATOM 0 HA ALA A 341 36.116 4.372 -1.711 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.686 6.775 -2.060 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.613 5.897 -3.606 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.265 6.949 -3.116 1.00 0.00 H new ATOM 88 N TYR A 342 33.313 5.917 -1.072 1.00 0.00 N ATOM 89 CA TYR A 342 32.480 6.437 0.004 1.00 0.00 C ATOM 90 C TYR A 342 31.618 5.339 0.627 1.00 0.00 C ATOM 91 O TYR A 342 31.549 5.221 1.850 1.00 0.00 O ATOM 92 CB TYR A 342 31.594 7.563 -0.530 1.00 0.00 C ATOM 93 CG TYR A 342 30.238 7.012 -0.882 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.236 6.928 0.092 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.983 6.576 -2.188 1.00 0.00 C ATOM 96 CE1 TYR A 342 27.979 6.409 -0.240 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.726 6.056 -2.520 1.00 0.00 C ATOM 98 CZ TYR A 342 27.724 5.973 -1.545 1.00 0.00 C ATOM 99 OH TYR A 342 26.485 5.461 -1.872 1.00 0.00 O ATOM 0 H TYR A 342 32.843 5.833 -1.974 1.00 0.00 H new ATOM 0 HA TYR A 342 33.135 6.825 0.784 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.496 8.349 0.219 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.053 8.016 -1.409 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.433 7.264 1.100 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.756 6.641 -2.939 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.206 6.345 0.511 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.529 5.719 -3.527 1.00 0.00 H new ATOM 0 HH TYR A 342 26.476 5.206 -2.818 1.00 0.00 H new ATOM 109 N LEU A 343 30.957 4.540 -0.209 1.00 0.00 N ATOM 110 CA LEU A 343 30.106 3.471 0.304 1.00 0.00 C ATOM 111 C LEU A 343 30.932 2.485 1.121 1.00 0.00 C ATOM 112 O LEU A 343 30.393 1.732 1.933 1.00 0.00 O ATOM 113 CB LEU A 343 29.390 2.749 -0.848 1.00 0.00 C ATOM 114 CG LEU A 343 30.341 1.767 -1.547 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.173 0.352 -0.975 1.00 0.00 C ATOM 116 CD2 LEU A 343 30.010 1.735 -3.041 1.00 0.00 C ATOM 0 H LEU A 343 30.993 4.611 -1.226 1.00 0.00 H new ATOM 0 HA LEU A 343 29.349 3.912 0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.523 2.212 -0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 343 29.020 3.479 -1.568 1.00 0.00 H new ATOM 0 HG LEU A 343 31.368 2.096 -1.386 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.855 -0.329 -1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.397 0.362 0.092 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.147 0.018 -1.127 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.680 1.040 -3.547 1.00 0.00 H new ATOM 0 HD22 LEU A 343 28.979 1.410 -3.178 1.00 0.00 H new ATOM 0 HD23 LEU A 343 30.135 2.732 -3.463 1.00 0.00 H new ATOM 128 N SER A 344 32.243 2.502 0.910 1.00 0.00 N ATOM 129 CA SER A 344 33.135 1.612 1.642 1.00 0.00 C ATOM 130 C SER A 344 33.535 2.248 2.967 1.00 0.00 C ATOM 131 O SER A 344 34.296 1.669 3.743 1.00 0.00 O ATOM 132 CB SER A 344 34.386 1.325 0.811 1.00 0.00 C ATOM 133 OG SER A 344 35.316 0.594 1.600 1.00 0.00 O ATOM 0 H SER A 344 32.709 3.117 0.243 1.00 0.00 H new ATOM 0 HA SER A 344 32.613 0.675 1.838 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.122 0.756 -0.081 1.00 0.00 H new ATOM 0 HB3 SER A 344 34.834 2.259 0.472 1.00 0.00 H new ATOM 0 HG SER A 344 34.984 0.527 2.520 1.00 0.00 H new ATOM 139 N ALA A 345 33.014 3.448 3.214 1.00 0.00 N ATOM 140 CA ALA A 345 33.313 4.174 4.444 1.00 0.00 C ATOM 141 C ALA A 345 32.034 4.453 5.225 1.00 0.00 C ATOM 142 O ALA A 345 31.984 5.372 6.043 1.00 0.00 O ATOM 143 CB ALA A 345 34.003 5.497 4.108 1.00 0.00 C ATOM 0 H ALA A 345 32.383 3.937 2.579 1.00 0.00 H new ATOM 0 HA ALA A 345 33.973 3.561 5.057 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.225 6.036 5.029 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.931 5.298 3.572 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.346 6.102 3.483 1.00 0.00 H new ATOM 149 N GLU A 346 31.000 3.659 4.966 1.00 0.00 N ATOM 150 CA GLU A 346 29.725 3.836 5.651 1.00 0.00 C ATOM 151 C GLU A 346 28.936 2.531 5.668 1.00 0.00 C ATOM 152 O GLU A 346 27.764 2.501 5.291 1.00 0.00 O ATOM 153 CB GLU A 346 28.904 4.914 4.945 1.00 0.00 C ATOM 154 CG GLU A 346 28.840 4.603 3.450 1.00 0.00 C ATOM 155 CD GLU A 346 27.392 4.634 2.971 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.828 5.715 2.920 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.869 3.576 2.662 1.00 0.00 O ATOM 0 H GLU A 346 31.019 2.893 4.293 1.00 0.00 H new ATOM 0 HA GLU A 346 29.926 4.139 6.679 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.898 4.953 5.363 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.354 5.894 5.105 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.431 5.330 2.893 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.275 3.623 3.255 1.00 0.00 H new ATOM 164 N LEU A 347 29.587 1.459 6.109 1.00 0.00 N ATOM 165 CA LEU A 347 28.940 0.152 6.176 1.00 0.00 C ATOM 166 C LEU A 347 29.068 -0.433 7.577 1.00 0.00 C ATOM 167 O LEU A 347 28.476 -1.468 7.885 1.00 0.00 O ATOM 168 CB LEU A 347 29.576 -0.797 5.159 1.00 0.00 C ATOM 169 CG LEU A 347 31.024 -1.085 5.562 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.119 -2.492 6.155 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.923 -0.992 4.328 1.00 0.00 C ATOM 0 H LEU A 347 30.557 1.468 6.424 1.00 0.00 H new ATOM 0 HA LEU A 347 27.882 0.274 5.942 1.00 0.00 H new ATOM 0 HB2 LEU A 347 29.010 -1.727 5.110 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.546 -0.353 4.164 1.00 0.00 H new ATOM 0 HG LEU A 347 31.346 -0.355 6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.150 -2.697 6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.477 -2.561 7.033 1.00 0.00 H new ATOM 0 HD13 LEU A 347 30.797 -3.222 5.413 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.955 -1.197 4.613 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.600 -1.722 3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.856 0.010 3.904 1.00 0.00 H new ATOM 183 N PHE A 348 29.840 0.244 8.420 1.00 0.00 N ATOM 184 CA PHE A 348 30.043 -0.201 9.794 1.00 0.00 C ATOM 185 C PHE A 348 29.717 0.930 10.762 1.00 0.00 C ATOM 186 O PHE A 348 29.732 0.746 11.979 1.00 0.00 O ATOM 187 CB PHE A 348 31.495 -0.646 9.991 1.00 0.00 C ATOM 188 CG PHE A 348 32.372 0.005 8.944 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.284 1.384 8.718 1.00 0.00 C ATOM 190 CD2 PHE A 348 33.271 -0.770 8.202 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.095 1.987 7.750 1.00 0.00 C ATOM 192 CE2 PHE A 348 34.082 -0.166 7.234 1.00 0.00 C ATOM 193 CZ PHE A 348 33.994 1.212 7.008 1.00 0.00 C ATOM 0 H PHE A 348 30.335 1.102 8.177 1.00 0.00 H new ATOM 0 HA PHE A 348 29.380 -1.043 9.992 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.838 -0.372 10.989 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.567 -1.731 9.916 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.591 1.982 9.291 1.00 0.00 H new ATOM 0 HD2 PHE A 348 33.339 -1.834 8.376 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.027 3.051 7.575 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.776 -0.764 6.662 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.620 1.678 6.261 1.00 0.00 H new ATOM 203 N HIS A 349 29.430 2.104 10.207 1.00 0.00 N ATOM 204 CA HIS A 349 29.111 3.268 11.019 1.00 0.00 C ATOM 205 C HIS A 349 27.858 3.017 11.853 1.00 0.00 C ATOM 206 O HIS A 349 27.538 3.791 12.754 1.00 0.00 O ATOM 207 CB HIS A 349 28.906 4.494 10.123 1.00 0.00 C ATOM 208 CG HIS A 349 27.738 4.274 9.197 1.00 0.00 C ATOM 209 ND1 HIS A 349 27.428 3.255 8.331 1.00 0.00 N flip ATOM 210 CD2 HIS A 349 26.710 5.196 9.080 1.00 0.00 C flip ATOM 211 CE1 HIS A 349 26.228 3.538 7.685 1.00 0.00 C flip ATOM 212 NE2 HIS A 349 25.838 4.719 8.173 1.00 0.00 N flip ATOM 0 H HIS A 349 29.412 2.272 9.201 1.00 0.00 H new ATOM 0 HA HIS A 349 29.945 3.455 11.695 1.00 0.00 H new ATOM 0 HB2 HIS A 349 28.731 5.377 10.738 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.809 4.684 9.542 1.00 0.00 H new ATOM 0 HD2 HIS A 349 26.624 6.128 9.619 1.00 0.00 H new ATOM 0 HE1 HIS A 349 25.721 2.933 6.948 1.00 0.00 H new ATOM 0 HE2 HIS A 349 24.984 5.200 7.892 1.00 0.00 H new ATOM 220 N LEU A 350 27.158 1.927 11.546 1.00 0.00 N ATOM 221 CA LEU A 350 25.941 1.574 12.273 1.00 0.00 C ATOM 222 C LEU A 350 26.008 0.128 12.753 1.00 0.00 C ATOM 223 O LEU A 350 25.018 -0.601 12.694 1.00 0.00 O ATOM 224 CB LEU A 350 24.722 1.754 11.367 1.00 0.00 C ATOM 225 CG LEU A 350 24.624 3.214 10.918 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.487 3.362 9.906 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.348 4.119 12.126 1.00 0.00 C ATOM 0 H LEU A 350 27.411 1.276 10.803 1.00 0.00 H new ATOM 0 HA LEU A 350 25.852 2.231 13.138 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.803 1.101 10.498 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.816 1.465 11.899 1.00 0.00 H new ATOM 0 HG LEU A 350 25.568 3.508 10.458 1.00 0.00 H new ATOM 0 HD11 LEU A 350 23.417 4.402 9.586 1.00 0.00 H new ATOM 0 HD12 LEU A 350 23.685 2.729 9.041 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.547 3.061 10.368 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.280 5.156 11.796 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.409 3.825 12.594 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.159 4.020 12.847 1.00 0.00 H new ATOM 239 N SER A 351 27.181 -0.282 13.225 1.00 0.00 N ATOM 240 CA SER A 351 27.365 -1.645 13.710 1.00 0.00 C ATOM 241 C SER A 351 26.158 -2.090 14.529 1.00 0.00 C ATOM 242 O SER A 351 26.030 -1.744 15.703 1.00 0.00 O ATOM 243 CB SER A 351 28.627 -1.730 14.568 1.00 0.00 C ATOM 244 OG SER A 351 28.598 -2.931 15.327 1.00 0.00 O ATOM 0 H SER A 351 28.013 0.305 13.282 1.00 0.00 H new ATOM 0 HA SER A 351 27.468 -2.305 12.849 1.00 0.00 H new ATOM 0 HB2 SER A 351 29.514 -1.708 13.934 1.00 0.00 H new ATOM 0 HB3 SER A 351 28.688 -0.868 15.232 1.00 0.00 H new ATOM 0 HG SER A 351 29.407 -2.990 15.877 1.00 0.00 H new ATOM 250 N GLY A 352 25.275 -2.856 13.899 1.00 0.00 N ATOM 251 CA GLY A 352 24.077 -3.342 14.573 1.00 0.00 C ATOM 252 C GLY A 352 22.898 -3.337 13.612 1.00 0.00 C ATOM 253 O GLY A 352 22.125 -4.291 13.552 1.00 0.00 O ATOM 0 H GLY A 352 25.365 -3.153 12.927 1.00 0.00 H new ATOM 0 HA2 GLY A 352 24.246 -4.351 14.949 1.00 0.00 H new ATOM 0 HA3 GLY A 352 23.856 -2.714 15.436 1.00 0.00 H new ATOM 257 N ILE A 353 22.777 -2.255 12.855 1.00 0.00 N ATOM 258 CA ILE A 353 21.701 -2.127 11.884 1.00 0.00 C ATOM 259 C ILE A 353 22.198 -2.522 10.497 1.00 0.00 C ATOM 260 O ILE A 353 21.478 -3.146 9.718 1.00 0.00 O ATOM 261 CB ILE A 353 21.197 -0.684 11.854 1.00 0.00 C ATOM 262 CG1 ILE A 353 20.510 -0.358 13.182 1.00 0.00 C ATOM 263 CG2 ILE A 353 20.198 -0.513 10.709 1.00 0.00 C ATOM 264 CD1 ILE A 353 21.029 0.981 13.711 1.00 0.00 C ATOM 0 H ILE A 353 23.409 -1.456 12.895 1.00 0.00 H new ATOM 0 HA ILE A 353 20.885 -2.789 12.174 1.00 0.00 H new ATOM 0 HB ILE A 353 22.039 -0.009 11.703 1.00 0.00 H new ATOM 0 HG12 ILE A 353 19.430 -0.312 13.043 1.00 0.00 H new ATOM 0 HG13 ILE A 353 20.705 -1.148 13.908 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.840 0.516 10.689 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.686 -0.746 9.763 1.00 0.00 H new ATOM 0 HG23 ILE A 353 19.355 -1.188 10.858 1.00 0.00 H new ATOM 0 HD11 ILE A 353 20.539 1.213 14.657 1.00 0.00 H new ATOM 0 HD12 ILE A 353 22.106 0.918 13.866 1.00 0.00 H new ATOM 0 HD13 ILE A 353 20.812 1.767 12.988 1.00 0.00 H new ATOM 276 N MET A 354 23.437 -2.142 10.204 1.00 0.00 N ATOM 277 CA MET A 354 24.051 -2.434 8.913 1.00 0.00 C ATOM 278 C MET A 354 24.363 -3.919 8.775 1.00 0.00 C ATOM 279 O MET A 354 24.435 -4.447 7.665 1.00 0.00 O ATOM 280 CB MET A 354 25.342 -1.628 8.761 1.00 0.00 C ATOM 281 CG MET A 354 26.357 -2.091 9.807 1.00 0.00 C ATOM 282 SD MET A 354 27.270 -3.519 9.172 1.00 0.00 S ATOM 283 CE MET A 354 28.169 -3.909 10.693 1.00 0.00 C ATOM 0 H MET A 354 24.039 -1.628 10.847 1.00 0.00 H new ATOM 0 HA MET A 354 23.344 -2.155 8.131 1.00 0.00 H new ATOM 0 HB2 MET A 354 25.750 -1.760 7.759 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.136 -0.565 8.884 1.00 0.00 H new ATOM 0 HG2 MET A 354 27.047 -1.281 10.043 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.846 -2.355 10.733 1.00 0.00 H new ATOM 0 HE1 MET A 354 28.682 -4.864 10.578 1.00 0.00 H new ATOM 0 HE2 MET A 354 28.900 -3.126 10.894 1.00 0.00 H new ATOM 0 HE3 MET A 354 27.467 -3.973 11.524 1.00 0.00 H new ATOM 293 N ALA A 355 24.551 -4.585 9.904 1.00 0.00 N ATOM 294 CA ALA A 355 24.857 -6.007 9.896 1.00 0.00 C ATOM 295 C ALA A 355 23.598 -6.812 9.606 1.00 0.00 C ATOM 296 O ALA A 355 23.662 -8.009 9.326 1.00 0.00 O ATOM 297 CB ALA A 355 25.439 -6.419 11.249 1.00 0.00 C ATOM 0 H ALA A 355 24.497 -4.166 10.833 1.00 0.00 H new ATOM 0 HA ALA A 355 25.590 -6.207 9.115 1.00 0.00 H new ATOM 0 HB1 ALA A 355 25.666 -7.485 11.238 1.00 0.00 H new ATOM 0 HB2 ALA A 355 26.352 -5.855 11.439 1.00 0.00 H new ATOM 0 HB3 ALA A 355 24.714 -6.211 12.036 1.00 0.00 H new ATOM 303 N LEU A 356 22.454 -6.135 9.673 1.00 0.00 N ATOM 304 CA LEU A 356 21.171 -6.777 9.413 1.00 0.00 C ATOM 305 C LEU A 356 20.456 -6.084 8.262 1.00 0.00 C ATOM 306 O LEU A 356 19.511 -6.634 7.699 1.00 0.00 O ATOM 307 CB LEU A 356 20.282 -6.726 10.658 1.00 0.00 C ATOM 308 CG LEU A 356 20.938 -5.867 11.737 1.00 0.00 C ATOM 309 CD1 LEU A 356 19.938 -5.637 12.872 1.00 0.00 C ATOM 310 CD2 LEU A 356 22.174 -6.582 12.291 1.00 0.00 C ATOM 0 H LEU A 356 22.391 -5.144 9.905 1.00 0.00 H new ATOM 0 HA LEU A 356 21.362 -7.817 9.149 1.00 0.00 H new ATOM 0 HB2 LEU A 356 19.305 -6.317 10.400 1.00 0.00 H new ATOM 0 HB3 LEU A 356 20.115 -7.734 11.037 1.00 0.00 H new ATOM 0 HG LEU A 356 21.238 -4.912 11.306 1.00 0.00 H new ATOM 0 HD11 LEU A 356 20.400 -5.024 13.646 1.00 0.00 H new ATOM 0 HD12 LEU A 356 19.057 -5.126 12.483 1.00 0.00 H new ATOM 0 HD13 LEU A 356 19.643 -6.596 13.297 1.00 0.00 H new ATOM 0 HD21 LEU A 356 22.637 -5.964 13.060 1.00 0.00 H new ATOM 0 HD22 LEU A 356 21.878 -7.538 12.723 1.00 0.00 H new ATOM 0 HD23 LEU A 356 22.887 -6.753 11.485 1.00 0.00 H new ATOM 322 N ILE A 357 20.911 -4.871 7.928 1.00 0.00 N ATOM 323 CA ILE A 357 20.305 -4.098 6.837 1.00 0.00 C ATOM 324 C ILE A 357 19.794 -5.032 5.745 1.00 0.00 C ATOM 325 O ILE A 357 18.688 -4.864 5.233 1.00 0.00 O ATOM 326 CB ILE A 357 21.333 -3.108 6.247 1.00 0.00 C ATOM 327 CG1 ILE A 357 21.061 -1.708 6.821 1.00 0.00 C ATOM 328 CG2 ILE A 357 21.230 -3.059 4.709 1.00 0.00 C ATOM 329 CD1 ILE A 357 22.137 -0.723 6.351 1.00 0.00 C ATOM 0 H ILE A 357 21.691 -4.406 8.393 1.00 0.00 H new ATOM 0 HA ILE A 357 19.463 -3.534 7.239 1.00 0.00 H new ATOM 0 HB ILE A 357 22.336 -3.440 6.514 1.00 0.00 H new ATOM 0 HG12 ILE A 357 20.077 -1.362 6.503 1.00 0.00 H new ATOM 0 HG13 ILE A 357 21.047 -1.750 7.910 1.00 0.00 H new ATOM 0 HG21 ILE A 357 21.964 -2.355 4.317 1.00 0.00 H new ATOM 0 HG22 ILE A 357 21.424 -4.050 4.300 1.00 0.00 H new ATOM 0 HG23 ILE A 357 20.229 -2.737 4.421 1.00 0.00 H new ATOM 0 HD11 ILE A 357 21.932 0.264 6.765 1.00 0.00 H new ATOM 0 HD12 ILE A 357 23.115 -1.063 6.691 1.00 0.00 H new ATOM 0 HD13 ILE A 357 22.130 -0.669 5.262 1.00 0.00 H new ATOM 341 N ALA A 358 20.616 -6.015 5.395 1.00 0.00 N ATOM 342 CA ALA A 358 20.249 -6.974 4.360 1.00 0.00 C ATOM 343 C ALA A 358 19.545 -8.182 4.968 1.00 0.00 C ATOM 344 O ALA A 358 18.700 -8.808 4.328 1.00 0.00 O ATOM 345 CB ALA A 358 21.500 -7.431 3.610 1.00 0.00 C ATOM 0 H ALA A 358 21.535 -6.168 5.810 1.00 0.00 H new ATOM 0 HA ALA A 358 19.565 -6.487 3.665 1.00 0.00 H new ATOM 0 HB1 ALA A 358 21.220 -8.148 2.838 1.00 0.00 H new ATOM 0 HB2 ALA A 358 21.982 -6.570 3.148 1.00 0.00 H new ATOM 0 HB3 ALA A 358 22.191 -7.902 4.309 1.00 0.00 H new ATOM 351 N SER A 359 19.897 -8.505 6.208 1.00 0.00 N ATOM 352 CA SER A 359 19.292 -9.642 6.892 1.00 0.00 C ATOM 353 C SER A 359 17.944 -9.253 7.491 1.00 0.00 C ATOM 354 O SER A 359 17.273 -10.072 8.120 1.00 0.00 O ATOM 355 CB SER A 359 20.220 -10.139 8.001 1.00 0.00 C ATOM 356 OG SER A 359 20.253 -11.560 7.984 1.00 0.00 O ATOM 0 H SER A 359 20.593 -8.000 6.757 1.00 0.00 H new ATOM 0 HA SER A 359 19.137 -10.438 6.164 1.00 0.00 H new ATOM 0 HB2 SER A 359 21.224 -9.739 7.858 1.00 0.00 H new ATOM 0 HB3 SER A 359 19.870 -9.783 8.970 1.00 0.00 H new ATOM 0 HG SER A 359 20.848 -11.882 8.693 1.00 0.00 H new ATOM 362 N GLY A 360 17.553 -7.998 7.292 1.00 0.00 N ATOM 363 CA GLY A 360 16.283 -7.511 7.818 1.00 0.00 C ATOM 364 C GLY A 360 15.574 -6.626 6.799 1.00 0.00 C ATOM 365 O GLY A 360 15.107 -5.536 7.128 1.00 0.00 O ATOM 0 H GLY A 360 18.093 -7.305 6.774 1.00 0.00 H new ATOM 0 HA2 GLY A 360 15.645 -8.356 8.078 1.00 0.00 H new ATOM 0 HA3 GLY A 360 16.457 -6.948 8.735 1.00 0.00 H new ATOM 369 N VAL A 361 15.497 -7.103 5.561 1.00 0.00 N ATOM 370 CA VAL A 361 14.841 -6.347 4.502 1.00 0.00 C ATOM 371 C VAL A 361 14.662 -7.214 3.259 1.00 0.00 C ATOM 372 O VAL A 361 14.296 -6.719 2.193 1.00 0.00 O ATOM 373 CB VAL A 361 15.671 -5.111 4.150 1.00 0.00 C ATOM 374 CG1 VAL A 361 16.758 -5.493 3.145 1.00 0.00 C ATOM 375 CG2 VAL A 361 14.760 -4.046 3.534 1.00 0.00 C ATOM 0 H VAL A 361 15.878 -8.003 5.268 1.00 0.00 H new ATOM 0 HA VAL A 361 13.860 -6.034 4.858 1.00 0.00 H new ATOM 0 HB VAL A 361 16.136 -4.717 5.054 1.00 0.00 H new ATOM 0 HG11 VAL A 361 17.348 -4.612 2.895 1.00 0.00 H new ATOM 0 HG12 VAL A 361 17.407 -6.252 3.582 1.00 0.00 H new ATOM 0 HG13 VAL A 361 16.295 -5.888 2.241 1.00 0.00 H new ATOM 0 HG21 VAL A 361 15.349 -3.164 3.282 1.00 0.00 H new ATOM 0 HG22 VAL A 361 14.296 -4.442 2.631 1.00 0.00 H new ATOM 0 HG23 VAL A 361 13.985 -3.772 4.250 1.00 0.00 H new ATOM 385 N VAL A 362 14.922 -8.509 3.405 1.00 0.00 N ATOM 386 CA VAL A 362 14.786 -9.436 2.287 1.00 0.00 C ATOM 387 C VAL A 362 13.361 -9.976 2.210 1.00 0.00 C ATOM 388 O VAL A 362 12.764 -10.325 3.229 1.00 0.00 O ATOM 389 CB VAL A 362 15.767 -10.597 2.450 1.00 0.00 C ATOM 390 CG1 VAL A 362 15.755 -11.077 3.902 1.00 0.00 C ATOM 391 CG2 VAL A 362 15.352 -11.747 1.530 1.00 0.00 C ATOM 0 H VAL A 362 15.226 -8.938 4.279 1.00 0.00 H new ATOM 0 HA VAL A 362 15.009 -8.900 1.364 1.00 0.00 H new ATOM 0 HB VAL A 362 16.771 -10.263 2.187 1.00 0.00 H new ATOM 0 HG11 VAL A 362 16.455 -11.905 4.017 1.00 0.00 H new ATOM 0 HG12 VAL A 362 16.050 -10.258 4.558 1.00 0.00 H new ATOM 0 HG13 VAL A 362 14.752 -11.411 4.167 1.00 0.00 H new ATOM 0 HG21 VAL A 362 16.051 -12.576 1.645 1.00 0.00 H new ATOM 0 HG22 VAL A 362 14.348 -12.080 1.794 1.00 0.00 H new ATOM 0 HG23 VAL A 362 15.361 -11.406 0.495 1.00 0.00 H new ATOM 401 N MET A 363 12.824 -10.043 0.997 1.00 0.00 N ATOM 402 CA MET A 363 11.468 -10.544 0.800 1.00 0.00 C ATOM 403 C MET A 363 11.350 -11.254 -0.544 1.00 0.00 C ATOM 404 O MET A 363 12.068 -12.217 -0.814 1.00 0.00 O ATOM 405 CB MET A 363 10.470 -9.386 0.853 1.00 0.00 C ATOM 406 CG MET A 363 10.622 -8.640 2.180 1.00 0.00 C ATOM 407 SD MET A 363 9.239 -7.492 2.389 1.00 0.00 S ATOM 408 CE MET A 363 10.066 -6.019 1.741 1.00 0.00 C ATOM 0 H MET A 363 13.302 -9.759 0.142 1.00 0.00 H new ATOM 0 HA MET A 363 11.245 -11.254 1.596 1.00 0.00 H new ATOM 0 HB2 MET A 363 10.642 -8.705 0.019 1.00 0.00 H new ATOM 0 HB3 MET A 363 9.453 -9.764 0.751 1.00 0.00 H new ATOM 0 HG2 MET A 363 10.648 -9.349 3.007 1.00 0.00 H new ATOM 0 HG3 MET A 363 11.566 -8.096 2.197 1.00 0.00 H new ATOM 0 HE1 MET A 363 9.381 -5.172 1.777 1.00 0.00 H new ATOM 0 HE2 MET A 363 10.946 -5.800 2.346 1.00 0.00 H new ATOM 0 HE3 MET A 363 10.370 -6.196 0.709 1.00 0.00 H new ATOM 418 N ARG A 364 10.437 -10.773 -1.382 1.00 0.00 N ATOM 419 CA ARG A 364 10.232 -11.370 -2.696 1.00 0.00 C ATOM 420 C ARG A 364 9.898 -10.297 -3.726 1.00 0.00 C ATOM 421 O ARG A 364 8.879 -10.374 -4.412 1.00 0.00 O ATOM 422 CB ARG A 364 9.096 -12.393 -2.633 1.00 0.00 C ATOM 423 CG ARG A 364 8.985 -13.119 -3.976 1.00 0.00 C ATOM 424 CD ARG A 364 9.218 -14.616 -3.767 1.00 0.00 C ATOM 425 NE ARG A 364 8.175 -15.176 -2.915 1.00 0.00 N ATOM 426 CZ ARG A 364 7.924 -16.481 -2.904 1.00 0.00 C ATOM 427 NH1 ARG A 364 8.616 -17.285 -3.663 1.00 0.00 N ATOM 428 NH2 ARG A 364 6.985 -16.958 -2.133 1.00 0.00 N ATOM 0 H ARG A 364 9.832 -9.978 -1.177 1.00 0.00 H new ATOM 0 HA ARG A 364 11.153 -11.869 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 364 9.283 -13.111 -1.834 1.00 0.00 H new ATOM 0 HB3 ARG A 364 8.156 -11.894 -2.399 1.00 0.00 H new ATOM 0 HG2 ARG A 364 8.000 -12.951 -4.412 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.717 -12.721 -4.678 1.00 0.00 H new ATOM 0 HD2 ARG A 364 9.225 -15.128 -4.729 1.00 0.00 H new ATOM 0 HD3 ARG A 364 10.195 -14.779 -3.312 1.00 0.00 H new ATOM 0 HE ARG A 364 7.629 -14.555 -2.317 1.00 0.00 H new ATOM 0 HH11 ARG A 364 9.350 -16.912 -4.265 1.00 0.00 H new ATOM 0 HH12 ARG A 364 8.423 -18.287 -3.654 1.00 0.00 H new ATOM 0 HH21 ARG A 364 6.444 -16.329 -1.539 1.00 0.00 H new ATOM 0 HH22 ARG A 364 6.792 -17.960 -2.124 1.00 0.00 H new ATOM 442 N PRO A 365 10.739 -9.306 -3.841 1.00 0.00 N ATOM 443 CA PRO A 365 10.543 -8.185 -4.809 1.00 0.00 C ATOM 444 C PRO A 365 10.629 -8.656 -6.258 1.00 0.00 C ATOM 445 O PRO A 365 9.750 -8.365 -7.069 1.00 0.00 O ATOM 446 CB PRO A 365 11.683 -7.216 -4.484 1.00 0.00 C ATOM 447 CG PRO A 365 12.719 -8.038 -3.793 1.00 0.00 C ATOM 448 CD PRO A 365 11.972 -9.143 -3.057 1.00 0.00 C ATOM 0 HA PRO A 365 9.555 -7.734 -4.714 1.00 0.00 H new ATOM 0 HB2 PRO A 365 12.083 -6.762 -5.391 1.00 0.00 H new ATOM 0 HB3 PRO A 365 11.337 -6.403 -3.846 1.00 0.00 H new ATOM 0 HG2 PRO A 365 13.424 -8.457 -4.511 1.00 0.00 H new ATOM 0 HG3 PRO A 365 13.297 -7.430 -3.097 1.00 0.00 H new ATOM 0 HD2 PRO A 365 12.551 -10.066 -3.024 1.00 0.00 H new ATOM 0 HD3 PRO A 365 11.758 -8.864 -2.025 1.00 0.00 H new ATOM 456 N LYS A 366 11.696 -9.383 -6.576 1.00 0.00 N ATOM 457 CA LYS A 366 11.889 -9.888 -7.931 1.00 0.00 C ATOM 458 C LYS A 366 11.997 -8.734 -8.922 1.00 0.00 C ATOM 459 O LYS A 366 12.127 -8.948 -10.127 1.00 0.00 O ATOM 460 CB LYS A 366 10.720 -10.794 -8.325 1.00 0.00 C ATOM 461 CG LYS A 366 10.381 -11.726 -7.160 1.00 0.00 C ATOM 462 CD LYS A 366 9.547 -12.901 -7.673 1.00 0.00 C ATOM 463 CE LYS A 366 8.235 -12.379 -8.261 1.00 0.00 C ATOM 464 NZ LYS A 366 7.243 -13.489 -8.326 1.00 0.00 N ATOM 0 H LYS A 366 12.435 -9.634 -5.919 1.00 0.00 H new ATOM 0 HA LYS A 366 12.816 -10.462 -7.955 1.00 0.00 H new ATOM 0 HB2 LYS A 366 9.851 -10.191 -8.587 1.00 0.00 H new ATOM 0 HB3 LYS A 366 10.980 -11.378 -9.208 1.00 0.00 H new ATOM 0 HG2 LYS A 366 11.296 -12.092 -6.695 1.00 0.00 H new ATOM 0 HG3 LYS A 366 9.829 -11.182 -6.394 1.00 0.00 H new ATOM 0 HD2 LYS A 366 10.104 -13.452 -8.431 1.00 0.00 H new ATOM 0 HD3 LYS A 366 9.342 -13.597 -6.860 1.00 0.00 H new ATOM 0 HE2 LYS A 366 7.847 -11.566 -7.647 1.00 0.00 H new ATOM 0 HE3 LYS A 366 8.407 -11.972 -9.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 6.351 -13.134 -8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 7.614 -14.251 -8.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 7.071 -13.857 -7.369 1.00 0.00 H new ATOM 478 N LYS A 367 11.941 -7.510 -8.406 1.00 0.00 N ATOM 479 CA LYS A 367 12.033 -6.329 -9.256 1.00 0.00 C ATOM 480 C LYS A 367 10.967 -6.368 -10.346 1.00 0.00 C ATOM 481 O LYS A 367 10.948 -5.515 -11.233 1.00 0.00 O ATOM 482 CB LYS A 367 13.420 -6.254 -9.897 1.00 0.00 C ATOM 483 CG LYS A 367 14.486 -6.584 -8.851 1.00 0.00 C ATOM 484 CD LYS A 367 15.871 -6.254 -9.410 1.00 0.00 C ATOM 485 CE LYS A 367 16.938 -6.596 -8.369 1.00 0.00 C ATOM 486 NZ LYS A 367 17.804 -7.692 -8.887 1.00 0.00 N ATOM 0 H LYS A 367 11.833 -7.311 -7.411 1.00 0.00 H new ATOM 0 HA LYS A 367 11.871 -5.446 -8.638 1.00 0.00 H new ATOM 0 HB2 LYS A 367 13.485 -6.953 -10.731 1.00 0.00 H new ATOM 0 HB3 LYS A 367 13.591 -5.257 -10.303 1.00 0.00 H new ATOM 0 HG2 LYS A 367 14.305 -6.014 -7.940 1.00 0.00 H new ATOM 0 HG3 LYS A 367 14.433 -7.639 -8.583 1.00 0.00 H new ATOM 0 HD2 LYS A 367 16.048 -6.817 -10.326 1.00 0.00 H new ATOM 0 HD3 LYS A 367 15.927 -5.197 -9.670 1.00 0.00 H new ATOM 0 HE2 LYS A 367 17.541 -5.715 -8.148 1.00 0.00 H new ATOM 0 HE3 LYS A 367 16.466 -6.902 -7.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 18.530 -7.925 -8.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 17.223 -8.533 -9.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 18.265 -7.384 -9.767 1.00 0.00 H new HETATM 500 N NH2 A 368 10.071 -7.317 -10.333 1.00 0.00 N TER 503 NH2 A 368