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+ -162:sc=-0.000559 (180deg=-0.254) USER MOD Single : A 338 SER OG : rot -61:sc= 0.106 USER MOD Single : A 339 TYR OH : rot 70:sc= -5.68! USER MOD Single : A 340 MET CE :methyl -126:sc= 0 (180deg=-2.66!) USER MOD Single : A 342 TYR OH : rot 126:sc= 1.23 USER MOD Single : A 344 SER OG : rot 180:sc= 0 USER MOD Single : A 349 HIS : no HD1:sc= -4.44 K(o=-4.4,f=-3.6!) USER MOD Single : A 351 SER OG : rot 180:sc= 0 USER MOD Single : A 354 MET CE :methyl 169:sc= -0.95 (180deg=-1.5!) USER MOD Single : A 359 SER OG : rot 180:sc= -0.297 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+ -159:sc=-0.00821 (180deg=-0.363) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 35.783 10.684 -6.091 1.00 0.00 C HETATM 2 O ACE A 336 36.772 10.008 -6.374 1.00 0.00 O HETATM 3 CH3 ACE A 336 35.418 11.915 -6.914 1.00 0.00 C HETATM 0 H1 ACE A 336 34.425 11.784 -7.343 1.00 0.00 H new HETATM 0 H2 ACE A 336 35.423 12.796 -6.272 1.00 0.00 H new HETATM 0 H3 ACE A 336 36.145 12.046 -7.715 1.00 0.00 H new ATOM 7 N LYS A 337 34.981 10.402 -5.068 1.00 0.00 N ATOM 8 CA LYS A 337 35.236 9.252 -4.207 1.00 0.00 C ATOM 9 C LYS A 337 34.072 9.018 -3.243 1.00 0.00 C ATOM 10 O LYS A 337 34.249 8.419 -2.183 1.00 0.00 O ATOM 11 CB LYS A 337 36.539 9.464 -3.419 1.00 0.00 C ATOM 12 CG LYS A 337 36.341 10.506 -2.305 1.00 0.00 C ATOM 13 CD LYS A 337 35.701 11.776 -2.873 1.00 0.00 C ATOM 14 CE LYS A 337 35.879 12.922 -1.876 1.00 0.00 C ATOM 15 NZ LYS A 337 35.277 12.537 -0.567 1.00 0.00 N ATOM 0 H LYS A 337 34.157 10.948 -4.817 1.00 0.00 H new ATOM 0 HA LYS A 337 35.337 8.369 -4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 337 36.865 8.519 -2.985 1.00 0.00 H new ATOM 0 HB3 LYS A 337 37.328 9.793 -4.095 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.709 10.092 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 337 37.301 10.747 -1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 337 36.162 12.034 -3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 337 34.641 11.608 -3.066 1.00 0.00 H new ATOM 0 HE2 LYS A 337 36.938 13.148 -1.750 1.00 0.00 H new ATOM 0 HE3 LYS A 337 35.403 13.826 -2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 35.119 13.390 0.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 34.369 12.056 -0.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 35.922 11.896 -0.063 1.00 0.00 H new ATOM 29 N SER A 338 32.884 9.493 -3.616 1.00 0.00 N ATOM 30 CA SER A 338 31.703 9.332 -2.770 1.00 0.00 C ATOM 31 C SER A 338 30.700 8.360 -3.391 1.00 0.00 C ATOM 32 O SER A 338 29.526 8.693 -3.557 1.00 0.00 O ATOM 33 CB SER A 338 31.030 10.689 -2.561 1.00 0.00 C ATOM 34 OG SER A 338 30.088 10.587 -1.502 1.00 0.00 O ATOM 0 H SER A 338 32.715 9.989 -4.491 1.00 0.00 H new ATOM 0 HA SER A 338 32.028 8.924 -1.813 1.00 0.00 H new ATOM 0 HB2 SER A 338 31.778 11.447 -2.326 1.00 0.00 H new ATOM 0 HB3 SER A 338 30.532 11.006 -3.477 1.00 0.00 H new ATOM 0 HG SER A 338 29.403 9.926 -1.736 1.00 0.00 H new ATOM 40 N TYR A 339 31.160 7.156 -3.722 1.00 0.00 N ATOM 41 CA TYR A 339 30.281 6.149 -4.312 1.00 0.00 C ATOM 42 C TYR A 339 30.989 4.793 -4.395 1.00 0.00 C ATOM 43 O TYR A 339 30.900 3.982 -3.473 1.00 0.00 O ATOM 44 CB TYR A 339 29.815 6.597 -5.703 1.00 0.00 C ATOM 45 CG TYR A 339 30.662 7.755 -6.185 1.00 0.00 C ATOM 46 CD1 TYR A 339 32.058 7.646 -6.198 1.00 0.00 C ATOM 47 CD2 TYR A 339 30.047 8.935 -6.621 1.00 0.00 C ATOM 48 CE1 TYR A 339 32.839 8.717 -6.649 1.00 0.00 C ATOM 49 CE2 TYR A 339 30.829 10.006 -7.071 1.00 0.00 C ATOM 50 CZ TYR A 339 32.225 9.897 -7.085 1.00 0.00 C ATOM 51 OH TYR A 339 32.993 10.951 -7.530 1.00 0.00 O ATOM 0 H TYR A 339 32.126 6.855 -3.594 1.00 0.00 H new ATOM 0 HA TYR A 339 29.407 6.038 -3.671 1.00 0.00 H new ATOM 0 HB2 TYR A 339 29.887 5.766 -6.405 1.00 0.00 H new ATOM 0 HB3 TYR A 339 28.767 6.893 -5.666 1.00 0.00 H new ATOM 0 HD1 TYR A 339 32.532 6.736 -5.860 1.00 0.00 H new ATOM 0 HD2 TYR A 339 28.970 9.019 -6.610 1.00 0.00 H new ATOM 0 HE1 TYR A 339 33.916 8.633 -6.660 1.00 0.00 H new ATOM 0 HE2 TYR A 339 30.355 10.916 -7.407 1.00 0.00 H new ATOM 0 HH TYR A 339 33.404 10.717 -8.388 1.00 0.00 H new ATOM 61 N MET A 340 31.690 4.551 -5.497 1.00 0.00 N ATOM 62 CA MET A 340 32.406 3.296 -5.678 1.00 0.00 C ATOM 63 C MET A 340 33.748 3.338 -4.953 1.00 0.00 C ATOM 64 O MET A 340 34.575 2.441 -5.116 1.00 0.00 O ATOM 65 CB MET A 340 32.638 3.035 -7.168 1.00 0.00 C ATOM 66 CG MET A 340 33.414 4.205 -7.776 1.00 0.00 C ATOM 67 SD MET A 340 32.484 4.884 -9.173 1.00 0.00 S ATOM 68 CE MET A 340 33.384 6.449 -9.305 1.00 0.00 C ATOM 0 H MET A 340 31.777 5.205 -6.275 1.00 0.00 H new ATOM 0 HA MET A 340 31.802 2.491 -5.259 1.00 0.00 H new ATOM 0 HB2 MET A 340 33.193 2.107 -7.303 1.00 0.00 H new ATOM 0 HB3 MET A 340 31.683 2.913 -7.680 1.00 0.00 H new ATOM 0 HG2 MET A 340 33.577 4.977 -7.024 1.00 0.00 H new ATOM 0 HG3 MET A 340 34.397 3.870 -8.108 1.00 0.00 H new ATOM 0 HE1 MET A 340 32.678 7.279 -9.267 1.00 0.00 H new ATOM 0 HE2 MET A 340 34.089 6.534 -8.478 1.00 0.00 H new ATOM 0 HE3 MET A 340 33.928 6.478 -10.249 1.00 0.00 H new ATOM 78 N ALA A 341 33.959 4.392 -4.161 1.00 0.00 N ATOM 79 CA ALA A 341 35.208 4.547 -3.416 1.00 0.00 C ATOM 80 C ALA A 341 34.989 4.512 -1.896 1.00 0.00 C ATOM 81 O ALA A 341 35.779 3.916 -1.165 1.00 0.00 O ATOM 82 CB ALA A 341 35.871 5.870 -3.798 1.00 0.00 C ATOM 0 H ALA A 341 33.286 5.145 -4.020 1.00 0.00 H new ATOM 0 HA ALA A 341 35.850 3.706 -3.679 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.802 5.984 -3.242 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.084 5.875 -4.867 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.201 6.695 -3.558 1.00 0.00 H new ATOM 88 N TYR A 342 33.944 5.194 -1.424 1.00 0.00 N ATOM 89 CA TYR A 342 33.671 5.275 0.017 1.00 0.00 C ATOM 90 C TYR A 342 32.859 4.090 0.544 1.00 0.00 C ATOM 91 O TYR A 342 32.553 4.034 1.735 1.00 0.00 O ATOM 92 CB TYR A 342 32.915 6.574 0.321 1.00 0.00 C ATOM 93 CG TYR A 342 31.424 6.327 0.243 1.00 0.00 C ATOM 94 CD1 TYR A 342 30.890 5.603 -0.831 1.00 0.00 C ATOM 95 CD2 TYR A 342 30.580 6.816 1.246 1.00 0.00 C ATOM 96 CE1 TYR A 342 29.512 5.369 -0.900 1.00 0.00 C ATOM 97 CE2 TYR A 342 29.201 6.582 1.176 1.00 0.00 C ATOM 98 CZ TYR A 342 28.667 5.860 0.104 1.00 0.00 C ATOM 99 OH TYR A 342 27.308 5.629 0.034 1.00 0.00 O ATOM 0 H TYR A 342 33.277 5.695 -2.010 1.00 0.00 H new ATOM 0 HA TYR A 342 34.637 5.255 0.522 1.00 0.00 H new ATOM 0 HB2 TYR A 342 33.182 6.937 1.313 1.00 0.00 H new ATOM 0 HB3 TYR A 342 33.203 7.348 -0.390 1.00 0.00 H new ATOM 0 HD1 TYR A 342 31.542 5.226 -1.605 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.992 7.374 2.074 1.00 0.00 H new ATOM 0 HE1 TYR A 342 29.100 4.810 -1.727 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.550 6.959 1.950 1.00 0.00 H new ATOM 0 HH TYR A 342 27.004 5.209 0.866 1.00 0.00 H new ATOM 109 N LEU A 343 32.498 3.153 -0.323 1.00 0.00 N ATOM 110 CA LEU A 343 31.711 2.002 0.121 1.00 0.00 C ATOM 111 C LEU A 343 32.391 1.315 1.302 1.00 0.00 C ATOM 112 O LEU A 343 31.740 0.641 2.100 1.00 0.00 O ATOM 113 CB LEU A 343 31.520 0.992 -1.017 1.00 0.00 C ATOM 114 CG LEU A 343 32.876 0.639 -1.636 1.00 0.00 C ATOM 115 CD1 LEU A 343 32.884 -0.841 -2.021 1.00 0.00 C ATOM 116 CD2 LEU A 343 33.134 1.481 -2.889 1.00 0.00 C ATOM 0 H LEU A 343 32.729 3.161 -1.316 1.00 0.00 H new ATOM 0 HA LEU A 343 30.732 2.369 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 343 31.038 0.091 -0.638 1.00 0.00 H new ATOM 0 HB3 LEU A 343 30.861 1.409 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 343 33.658 0.845 -0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 343 33.847 -1.097 -2.462 1.00 0.00 H new ATOM 0 HD12 LEU A 343 32.719 -1.449 -1.132 1.00 0.00 H new ATOM 0 HD13 LEU A 343 32.091 -1.033 -2.744 1.00 0.00 H new ATOM 0 HD21 LEU A 343 34.102 1.215 -3.313 1.00 0.00 H new ATOM 0 HD22 LEU A 343 32.351 1.290 -3.623 1.00 0.00 H new ATOM 0 HD23 LEU A 343 33.132 2.538 -2.624 1.00 0.00 H new ATOM 128 N SER A 344 33.705 1.489 1.404 1.00 0.00 N ATOM 129 CA SER A 344 34.466 0.882 2.492 1.00 0.00 C ATOM 130 C SER A 344 34.508 1.811 3.700 1.00 0.00 C ATOM 131 O SER A 344 34.925 1.412 4.787 1.00 0.00 O ATOM 132 CB SER A 344 35.891 0.583 2.026 1.00 0.00 C ATOM 133 OG SER A 344 36.258 -0.725 2.444 1.00 0.00 O ATOM 0 H SER A 344 34.262 2.041 0.752 1.00 0.00 H new ATOM 0 HA SER A 344 33.975 -0.047 2.781 1.00 0.00 H new ATOM 0 HB2 SER A 344 35.955 0.662 0.941 1.00 0.00 H new ATOM 0 HB3 SER A 344 36.583 1.317 2.440 1.00 0.00 H new ATOM 0 HG SER A 344 37.171 -0.920 2.145 1.00 0.00 H new ATOM 139 N ALA A 345 34.074 3.051 3.499 1.00 0.00 N ATOM 140 CA ALA A 345 34.063 4.037 4.573 1.00 0.00 C ATOM 141 C ALA A 345 32.633 4.328 5.015 1.00 0.00 C ATOM 142 O ALA A 345 32.329 5.425 5.484 1.00 0.00 O ATOM 143 CB ALA A 345 34.723 5.332 4.095 1.00 0.00 C ATOM 0 H ALA A 345 33.726 3.396 2.604 1.00 0.00 H new ATOM 0 HA ALA A 345 34.619 3.635 5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.712 6.065 4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 345 35.753 5.129 3.803 1.00 0.00 H new ATOM 0 HB3 ALA A 345 34.174 5.726 3.239 1.00 0.00 H new ATOM 149 N GLU A 346 31.757 3.340 4.862 1.00 0.00 N ATOM 150 CA GLU A 346 30.360 3.505 5.248 1.00 0.00 C ATOM 151 C GLU A 346 29.668 2.153 5.365 1.00 0.00 C ATOM 152 O GLU A 346 28.730 1.861 4.623 1.00 0.00 O ATOM 153 CB GLU A 346 29.632 4.358 4.210 1.00 0.00 C ATOM 154 CG GLU A 346 29.772 3.705 2.834 1.00 0.00 C ATOM 155 CD GLU A 346 28.397 3.347 2.281 1.00 0.00 C ATOM 156 OE1 GLU A 346 27.590 4.248 2.120 1.00 0.00 O ATOM 157 OE2 GLU A 346 28.173 2.176 2.019 1.00 0.00 O ATOM 0 H GLU A 346 31.987 2.424 4.477 1.00 0.00 H new ATOM 0 HA GLU A 346 30.330 4.000 6.219 1.00 0.00 H new ATOM 0 HB2 GLU A 346 28.579 4.454 4.475 1.00 0.00 H new ATOM 0 HB3 GLU A 346 30.049 5.365 4.192 1.00 0.00 H new ATOM 0 HG2 GLU A 346 30.282 4.384 2.151 1.00 0.00 H new ATOM 0 HG3 GLU A 346 30.387 2.808 2.909 1.00 0.00 H new ATOM 164 N LEU A 347 30.132 1.331 6.301 1.00 0.00 N ATOM 165 CA LEU A 347 29.542 0.013 6.501 1.00 0.00 C ATOM 166 C LEU A 347 29.400 -0.292 7.990 1.00 0.00 C ATOM 167 O LEU A 347 29.025 -1.398 8.378 1.00 0.00 O ATOM 168 CB LEU A 347 30.404 -1.059 5.827 1.00 0.00 C ATOM 169 CG LEU A 347 31.834 -0.991 6.369 1.00 0.00 C ATOM 170 CD1 LEU A 347 32.279 -2.387 6.811 1.00 0.00 C ATOM 171 CD2 LEU A 347 32.772 -0.483 5.273 1.00 0.00 C ATOM 0 H LEU A 347 30.907 1.551 6.927 1.00 0.00 H new ATOM 0 HA LEU A 347 28.550 0.008 6.049 1.00 0.00 H new ATOM 0 HB2 LEU A 347 29.982 -2.047 6.011 1.00 0.00 H new ATOM 0 HB3 LEU A 347 30.407 -0.910 4.747 1.00 0.00 H new ATOM 0 HG LEU A 347 31.867 -0.311 7.220 1.00 0.00 H new ATOM 0 HD11 LEU A 347 33.297 -2.339 7.197 1.00 0.00 H new ATOM 0 HD12 LEU A 347 31.612 -2.751 7.592 1.00 0.00 H new ATOM 0 HD13 LEU A 347 32.246 -3.066 5.959 1.00 0.00 H new ATOM 0 HD21 LEU A 347 33.790 -0.435 5.659 1.00 0.00 H new ATOM 0 HD22 LEU A 347 32.739 -1.163 4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 347 32.457 0.511 4.956 1.00 0.00 H new ATOM 183 N PHE A 348 29.709 0.701 8.812 1.00 0.00 N ATOM 184 CA PHE A 348 29.626 0.551 10.258 1.00 0.00 C ATOM 185 C PHE A 348 28.997 1.794 10.873 1.00 0.00 C ATOM 186 O PHE A 348 28.503 1.766 12.000 1.00 0.00 O ATOM 187 CB PHE A 348 31.028 0.353 10.838 1.00 0.00 C ATOM 188 CG PHE A 348 31.813 1.637 10.697 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.168 2.105 9.426 1.00 0.00 C ATOM 190 CD2 PHE A 348 32.181 2.362 11.838 1.00 0.00 C ATOM 191 CE1 PHE A 348 32.890 3.297 9.296 1.00 0.00 C ATOM 192 CE2 PHE A 348 32.905 3.553 11.706 1.00 0.00 C ATOM 193 CZ PHE A 348 33.259 4.021 10.435 1.00 0.00 C ATOM 0 H PHE A 348 30.020 1.621 8.501 1.00 0.00 H new ATOM 0 HA PHE A 348 29.010 -0.318 10.489 1.00 0.00 H new ATOM 0 HB2 PHE A 348 30.963 0.067 11.888 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.538 -0.458 10.318 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.885 1.546 8.546 1.00 0.00 H new ATOM 0 HD2 PHE A 348 31.906 2.002 12.819 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.163 3.658 8.315 1.00 0.00 H new ATOM 0 HE2 PHE A 348 33.191 4.111 12.585 1.00 0.00 H new ATOM 0 HZ PHE A 348 33.817 4.940 10.334 1.00 0.00 H new ATOM 203 N HIS A 349 29.027 2.886 10.117 1.00 0.00 N ATOM 204 CA HIS A 349 28.466 4.148 10.581 1.00 0.00 C ATOM 205 C HIS A 349 26.958 4.030 10.784 1.00 0.00 C ATOM 206 O HIS A 349 26.328 4.931 11.338 1.00 0.00 O ATOM 207 CB HIS A 349 28.768 5.247 9.562 1.00 0.00 C ATOM 208 CG HIS A 349 28.047 4.957 8.274 1.00 0.00 C ATOM 209 ND1 HIS A 349 27.350 5.933 7.579 1.00 0.00 N ATOM 210 CD2 HIS A 349 27.916 3.807 7.535 1.00 0.00 C ATOM 211 CE1 HIS A 349 26.836 5.358 6.476 1.00 0.00 C ATOM 212 NE2 HIS A 349 27.151 4.062 6.402 1.00 0.00 N ATOM 0 H HIS A 349 29.433 2.922 9.182 1.00 0.00 H new ATOM 0 HA HIS A 349 28.922 4.400 11.538 1.00 0.00 H new ATOM 0 HB2 HIS A 349 28.457 6.215 9.954 1.00 0.00 H new ATOM 0 HB3 HIS A 349 29.842 5.306 9.384 1.00 0.00 H new ATOM 0 HD2 HIS A 349 28.343 2.849 7.794 1.00 0.00 H new ATOM 0 HE1 HIS A 349 26.242 5.880 5.741 1.00 0.00 H new ATOM 0 HE2 HIS A 349 26.887 3.401 5.671 1.00 0.00 H new ATOM 220 N LEU A 350 26.388 2.914 10.336 1.00 0.00 N ATOM 221 CA LEU A 350 24.953 2.686 10.477 1.00 0.00 C ATOM 222 C LEU A 350 24.689 1.308 11.074 1.00 0.00 C ATOM 223 O LEU A 350 23.913 0.523 10.529 1.00 0.00 O ATOM 224 CB LEU A 350 24.269 2.791 9.111 1.00 0.00 C ATOM 225 CG LEU A 350 24.444 4.207 8.549 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.875 4.265 7.131 1.00 0.00 C ATOM 227 CD2 LEU A 350 23.703 5.219 9.433 1.00 0.00 C ATOM 0 H LEU A 350 26.894 2.158 9.875 1.00 0.00 H new ATOM 0 HA LEU A 350 24.547 3.446 11.145 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.697 2.062 8.423 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.209 2.556 9.206 1.00 0.00 H new ATOM 0 HG LEU A 350 25.505 4.454 8.532 1.00 0.00 H new ATOM 0 HD11 LEU A 350 23.999 5.271 6.730 1.00 0.00 H new ATOM 0 HD12 LEU A 350 24.405 3.554 6.497 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.815 4.011 7.154 1.00 0.00 H new ATOM 0 HD21 LEU A 350 23.833 6.222 9.026 1.00 0.00 H new ATOM 0 HD22 LEU A 350 22.642 4.972 9.457 1.00 0.00 H new ATOM 0 HD23 LEU A 350 24.107 5.183 10.445 1.00 0.00 H new ATOM 239 N SER A 351 25.339 1.019 12.197 1.00 0.00 N ATOM 240 CA SER A 351 25.164 -0.268 12.858 1.00 0.00 C ATOM 241 C SER A 351 23.682 -0.570 13.056 1.00 0.00 C ATOM 242 O SER A 351 23.034 0.000 13.934 1.00 0.00 O ATOM 243 CB SER A 351 25.874 -0.260 14.212 1.00 0.00 C ATOM 244 OG SER A 351 25.379 -1.330 15.008 1.00 0.00 O ATOM 0 H SER A 351 25.986 1.653 12.665 1.00 0.00 H new ATOM 0 HA SER A 351 25.599 -1.043 12.227 1.00 0.00 H new ATOM 0 HB2 SER A 351 26.950 -0.363 14.072 1.00 0.00 H new ATOM 0 HB3 SER A 351 25.708 0.691 14.717 1.00 0.00 H new ATOM 0 HG SER A 351 25.833 -1.329 15.876 1.00 0.00 H new ATOM 250 N GLY A 352 23.153 -1.465 12.230 1.00 0.00 N ATOM 251 CA GLY A 352 21.745 -1.835 12.313 1.00 0.00 C ATOM 252 C GLY A 352 21.144 -1.923 10.918 1.00 0.00 C ATOM 253 O GLY A 352 20.482 -2.903 10.574 1.00 0.00 O ATOM 0 H GLY A 352 23.675 -1.946 11.498 1.00 0.00 H new ATOM 0 HA2 GLY A 352 21.642 -2.793 12.823 1.00 0.00 H new ATOM 0 HA3 GLY A 352 21.202 -1.099 12.906 1.00 0.00 H new ATOM 257 N ILE A 353 21.392 -0.895 10.116 1.00 0.00 N ATOM 258 CA ILE A 353 20.887 -0.862 8.751 1.00 0.00 C ATOM 259 C ILE A 353 21.909 -1.482 7.805 1.00 0.00 C ATOM 260 O ILE A 353 21.556 -2.180 6.858 1.00 0.00 O ATOM 261 CB ILE A 353 20.611 0.583 8.332 1.00 0.00 C ATOM 262 CG1 ILE A 353 19.537 1.182 9.243 1.00 0.00 C ATOM 263 CG2 ILE A 353 20.123 0.611 6.883 1.00 0.00 C ATOM 264 CD1 ILE A 353 19.991 2.558 9.732 1.00 0.00 C ATOM 0 H ILE A 353 21.938 -0.077 10.386 1.00 0.00 H new ATOM 0 HA ILE A 353 19.960 -1.433 8.703 1.00 0.00 H new ATOM 0 HB ILE A 353 21.528 1.167 8.417 1.00 0.00 H new ATOM 0 HG12 ILE A 353 18.594 1.269 8.703 1.00 0.00 H new ATOM 0 HG13 ILE A 353 19.358 0.523 10.093 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.926 1.641 6.585 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.887 0.185 6.233 1.00 0.00 H new ATOM 0 HG23 ILE A 353 19.207 0.027 6.796 1.00 0.00 H new ATOM 0 HD11 ILE A 353 19.226 2.984 10.381 1.00 0.00 H new ATOM 0 HD12 ILE A 353 20.923 2.457 10.288 1.00 0.00 H new ATOM 0 HD13 ILE A 353 20.148 3.215 8.876 1.00 0.00 H new ATOM 276 N MET A 354 23.182 -1.220 8.079 1.00 0.00 N ATOM 277 CA MET A 354 24.267 -1.746 7.262 1.00 0.00 C ATOM 278 C MET A 354 24.440 -3.243 7.493 1.00 0.00 C ATOM 279 O MET A 354 24.910 -3.967 6.615 1.00 0.00 O ATOM 280 CB MET A 354 25.572 -1.028 7.607 1.00 0.00 C ATOM 281 CG MET A 354 25.959 -1.345 9.053 1.00 0.00 C ATOM 282 SD MET A 354 26.896 -2.894 9.100 1.00 0.00 S ATOM 283 CE MET A 354 26.917 -3.092 10.900 1.00 0.00 C ATOM 0 H MET A 354 23.488 -0.644 8.864 1.00 0.00 H new ATOM 0 HA MET A 354 24.019 -1.577 6.214 1.00 0.00 H new ATOM 0 HB2 MET A 354 26.365 -1.345 6.929 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.453 0.048 7.478 1.00 0.00 H new ATOM 0 HG2 MET A 354 26.557 -0.533 9.467 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.065 -1.429 9.670 1.00 0.00 H new ATOM 0 HE1 MET A 354 27.278 -4.089 11.152 1.00 0.00 H new ATOM 0 HE2 MET A 354 27.577 -2.345 11.341 1.00 0.00 H new ATOM 0 HE3 MET A 354 25.908 -2.962 11.292 1.00 0.00 H new ATOM 293 N ALA A 355 24.059 -3.694 8.680 1.00 0.00 N ATOM 294 CA ALA A 355 24.176 -5.104 9.029 1.00 0.00 C ATOM 295 C ALA A 355 23.123 -5.922 8.294 1.00 0.00 C ATOM 296 O ALA A 355 23.242 -7.142 8.179 1.00 0.00 O ATOM 297 CB ALA A 355 24.002 -5.280 10.539 1.00 0.00 C ATOM 0 H ALA A 355 23.667 -3.106 9.416 1.00 0.00 H new ATOM 0 HA ALA A 355 25.164 -5.456 8.734 1.00 0.00 H new ATOM 0 HB1 ALA A 355 24.090 -6.336 10.795 1.00 0.00 H new ATOM 0 HB2 ALA A 355 24.773 -4.714 11.062 1.00 0.00 H new ATOM 0 HB3 ALA A 355 23.019 -4.916 10.837 1.00 0.00 H new ATOM 303 N LEU A 356 22.096 -5.237 7.798 1.00 0.00 N ATOM 304 CA LEU A 356 21.023 -5.903 7.071 1.00 0.00 C ATOM 305 C LEU A 356 20.939 -5.373 5.644 1.00 0.00 C ATOM 306 O LEU A 356 20.199 -5.910 4.822 1.00 0.00 O ATOM 307 CB LEU A 356 19.689 -5.690 7.793 1.00 0.00 C ATOM 308 CG LEU A 356 19.365 -4.191 7.861 1.00 0.00 C ATOM 309 CD1 LEU A 356 18.819 -3.674 6.518 1.00 0.00 C ATOM 310 CD2 LEU A 356 18.320 -3.953 8.953 1.00 0.00 C ATOM 0 H LEU A 356 21.986 -4.227 7.886 1.00 0.00 H new ATOM 0 HA LEU A 356 21.238 -6.971 7.032 1.00 0.00 H new ATOM 0 HB2 LEU A 356 18.893 -6.219 7.269 1.00 0.00 H new ATOM 0 HB3 LEU A 356 19.740 -6.106 8.799 1.00 0.00 H new ATOM 0 HG LEU A 356 20.285 -3.651 8.087 1.00 0.00 H new ATOM 0 HD11 LEU A 356 18.600 -2.609 6.600 1.00 0.00 H new ATOM 0 HD12 LEU A 356 19.563 -3.832 5.738 1.00 0.00 H new ATOM 0 HD13 LEU A 356 17.907 -4.214 6.264 1.00 0.00 H new ATOM 0 HD21 LEU A 356 18.085 -2.890 9.007 1.00 0.00 H new ATOM 0 HD22 LEU A 356 17.415 -4.513 8.719 1.00 0.00 H new ATOM 0 HD23 LEU A 356 18.714 -4.286 9.913 1.00 0.00 H new ATOM 322 N ILE A 357 21.707 -4.318 5.359 1.00 0.00 N ATOM 323 CA ILE A 357 21.716 -3.727 4.019 1.00 0.00 C ATOM 324 C ILE A 357 21.623 -4.827 2.969 1.00 0.00 C ATOM 325 O ILE A 357 20.880 -4.714 1.994 1.00 0.00 O ATOM 326 CB ILE A 357 23.005 -2.898 3.813 1.00 0.00 C ATOM 327 CG1 ILE A 357 22.662 -1.402 3.919 1.00 0.00 C ATOM 328 CG2 ILE A 357 23.631 -3.181 2.431 1.00 0.00 C ATOM 329 CD1 ILE A 357 23.939 -0.559 3.836 1.00 0.00 C ATOM 0 H ILE A 357 22.324 -3.860 6.030 1.00 0.00 H new ATOM 0 HA ILE A 357 20.856 -3.066 3.915 1.00 0.00 H new ATOM 0 HB ILE A 357 23.726 -3.178 4.581 1.00 0.00 H new ATOM 0 HG12 ILE A 357 21.979 -1.120 3.118 1.00 0.00 H new ATOM 0 HG13 ILE A 357 22.148 -1.205 4.860 1.00 0.00 H new ATOM 0 HG21 ILE A 357 24.536 -2.585 2.313 1.00 0.00 H new ATOM 0 HG22 ILE A 357 23.881 -4.239 2.355 1.00 0.00 H new ATOM 0 HG23 ILE A 357 22.919 -2.919 1.648 1.00 0.00 H new ATOM 0 HD11 ILE A 357 23.683 0.498 3.912 1.00 0.00 H new ATOM 0 HD12 ILE A 357 24.608 -0.830 4.653 1.00 0.00 H new ATOM 0 HD13 ILE A 357 24.436 -0.744 2.884 1.00 0.00 H new ATOM 341 N ALA A 358 22.393 -5.890 3.178 1.00 0.00 N ATOM 342 CA ALA A 358 22.403 -7.010 2.244 1.00 0.00 C ATOM 343 C ALA A 358 21.390 -8.072 2.660 1.00 0.00 C ATOM 344 O ALA A 358 20.953 -8.880 1.841 1.00 0.00 O ATOM 345 CB ALA A 358 23.802 -7.629 2.193 1.00 0.00 C ATOM 0 H ALA A 358 23.014 -5.999 3.980 1.00 0.00 H new ATOM 0 HA ALA A 358 22.130 -6.637 1.257 1.00 0.00 H new ATOM 0 HB1 ALA A 358 23.805 -8.465 1.494 1.00 0.00 H new ATOM 0 HB2 ALA A 358 24.520 -6.878 1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 358 24.079 -7.985 3.185 1.00 0.00 H new ATOM 351 N SER A 359 21.024 -8.066 3.936 1.00 0.00 N ATOM 352 CA SER A 359 20.064 -9.035 4.450 1.00 0.00 C ATOM 353 C SER A 359 18.641 -8.495 4.345 1.00 0.00 C ATOM 354 O SER A 359 17.686 -9.155 4.753 1.00 0.00 O ATOM 355 CB SER A 359 20.384 -9.358 5.909 1.00 0.00 C ATOM 356 OG SER A 359 19.521 -8.611 6.756 1.00 0.00 O ATOM 0 H SER A 359 21.375 -7.406 4.630 1.00 0.00 H new ATOM 0 HA SER A 359 20.137 -9.942 3.851 1.00 0.00 H new ATOM 0 HB2 SER A 359 20.259 -10.425 6.093 1.00 0.00 H new ATOM 0 HB3 SER A 359 21.424 -9.117 6.127 1.00 0.00 H new ATOM 0 HG SER A 359 19.723 -8.817 7.693 1.00 0.00 H new ATOM 362 N GLY A 360 18.507 -7.292 3.796 1.00 0.00 N ATOM 363 CA GLY A 360 17.196 -6.673 3.645 1.00 0.00 C ATOM 364 C GLY A 360 17.132 -5.830 2.377 1.00 0.00 C ATOM 365 O GLY A 360 16.832 -4.638 2.428 1.00 0.00 O ATOM 0 H GLY A 360 19.285 -6.730 3.450 1.00 0.00 H new ATOM 0 HA2 GLY A 360 16.427 -7.445 3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 360 16.983 -6.048 4.512 1.00 0.00 H new ATOM 369 N VAL A 361 17.414 -6.458 1.240 1.00 0.00 N ATOM 370 CA VAL A 361 17.383 -5.756 -0.036 1.00 0.00 C ATOM 371 C VAL A 361 17.488 -6.743 -1.193 1.00 0.00 C ATOM 372 O VAL A 361 17.626 -6.347 -2.350 1.00 0.00 O ATOM 373 CB VAL A 361 18.537 -4.753 -0.106 1.00 0.00 C ATOM 374 CG1 VAL A 361 19.798 -5.452 -0.619 1.00 0.00 C ATOM 375 CG2 VAL A 361 18.162 -3.616 -1.060 1.00 0.00 C ATOM 0 H VAL A 361 17.665 -7.445 1.177 1.00 0.00 H new ATOM 0 HA VAL A 361 16.435 -5.224 -0.116 1.00 0.00 H new ATOM 0 HB VAL A 361 18.728 -4.350 0.889 1.00 0.00 H new ATOM 0 HG11 VAL A 361 20.617 -4.735 -0.668 1.00 0.00 H new ATOM 0 HG12 VAL A 361 20.065 -6.263 0.058 1.00 0.00 H new ATOM 0 HG13 VAL A 361 19.611 -5.857 -1.614 1.00 0.00 H new ATOM 0 HG21 VAL A 361 18.982 -2.900 -1.112 1.00 0.00 H new ATOM 0 HG22 VAL A 361 17.971 -4.022 -2.053 1.00 0.00 H new ATOM 0 HG23 VAL A 361 17.265 -3.115 -0.695 1.00 0.00 H new ATOM 385 N VAL A 362 17.419 -8.030 -0.872 1.00 0.00 N ATOM 386 CA VAL A 362 17.504 -9.067 -1.893 1.00 0.00 C ATOM 387 C VAL A 362 16.110 -9.524 -2.310 1.00 0.00 C ATOM 388 O VAL A 362 15.280 -9.865 -1.467 1.00 0.00 O ATOM 389 CB VAL A 362 18.296 -10.262 -1.361 1.00 0.00 C ATOM 390 CG1 VAL A 362 18.818 -11.092 -2.534 1.00 0.00 C ATOM 391 CG2 VAL A 362 19.477 -9.758 -0.527 1.00 0.00 C ATOM 0 H VAL A 362 17.305 -8.378 0.080 1.00 0.00 H new ATOM 0 HA VAL A 362 18.014 -8.652 -2.762 1.00 0.00 H new ATOM 0 HB VAL A 362 17.648 -10.880 -0.740 1.00 0.00 H new ATOM 0 HG11 VAL A 362 19.382 -11.944 -2.154 1.00 0.00 H new ATOM 0 HG12 VAL A 362 17.978 -11.450 -3.129 1.00 0.00 H new ATOM 0 HG13 VAL A 362 19.467 -10.475 -3.156 1.00 0.00 H new ATOM 0 HG21 VAL A 362 20.043 -10.608 -0.147 1.00 0.00 H new ATOM 0 HG22 VAL A 362 20.124 -9.140 -1.149 1.00 0.00 H new ATOM 0 HG23 VAL A 362 19.105 -9.166 0.310 1.00 0.00 H new ATOM 401 N MET A 363 15.860 -9.527 -3.615 1.00 0.00 N ATOM 402 CA MET A 363 14.562 -9.944 -4.134 1.00 0.00 C ATOM 403 C MET A 363 14.732 -10.833 -5.359 1.00 0.00 C ATOM 404 O MET A 363 14.414 -12.021 -5.325 1.00 0.00 O ATOM 405 CB MET A 363 13.729 -8.720 -4.516 1.00 0.00 C ATOM 406 CG MET A 363 14.439 -7.448 -4.050 1.00 0.00 C ATOM 407 SD MET A 363 13.411 -6.009 -4.434 1.00 0.00 S ATOM 408 CE MET A 363 13.501 -5.226 -2.805 1.00 0.00 C ATOM 0 H MET A 363 16.533 -9.248 -4.328 1.00 0.00 H new ATOM 0 HA MET A 363 14.051 -10.506 -3.353 1.00 0.00 H new ATOM 0 HB2 MET A 363 13.581 -8.691 -5.596 1.00 0.00 H new ATOM 0 HB3 MET A 363 12.741 -8.784 -4.061 1.00 0.00 H new ATOM 0 HG2 MET A 363 14.629 -7.497 -2.978 1.00 0.00 H new ATOM 0 HG3 MET A 363 15.408 -7.358 -4.542 1.00 0.00 H new ATOM 0 HE1 MET A 363 12.924 -4.301 -2.814 1.00 0.00 H new ATOM 0 HE2 MET A 363 13.092 -5.902 -2.054 1.00 0.00 H new ATOM 0 HE3 MET A 363 14.541 -5.003 -2.565 1.00 0.00 H new ATOM 418 N ARG A 364 15.232 -10.243 -6.442 1.00 0.00 N ATOM 419 CA ARG A 364 15.436 -10.985 -7.679 1.00 0.00 C ATOM 420 C ARG A 364 16.823 -10.705 -8.252 1.00 0.00 C ATOM 421 O ARG A 364 16.962 -10.065 -9.294 1.00 0.00 O ATOM 422 CB ARG A 364 14.364 -10.598 -8.702 1.00 0.00 C ATOM 423 CG ARG A 364 14.211 -11.719 -9.732 1.00 0.00 C ATOM 424 CD ARG A 364 13.074 -12.650 -9.307 1.00 0.00 C ATOM 425 NE ARG A 364 12.955 -13.763 -10.242 1.00 0.00 N ATOM 426 CZ ARG A 364 12.096 -14.753 -10.025 1.00 0.00 C ATOM 427 NH1 ARG A 364 11.342 -14.739 -8.959 1.00 0.00 N ATOM 428 NH2 ARG A 364 12.006 -15.738 -10.876 1.00 0.00 N ATOM 0 H ARG A 364 15.501 -9.260 -6.487 1.00 0.00 H new ATOM 0 HA ARG A 364 15.359 -12.050 -7.460 1.00 0.00 H new ATOM 0 HB2 ARG A 364 13.414 -10.420 -8.199 1.00 0.00 H new ATOM 0 HB3 ARG A 364 14.640 -9.668 -9.199 1.00 0.00 H new ATOM 0 HG2 ARG A 364 14.002 -11.298 -10.715 1.00 0.00 H new ATOM 0 HG3 ARG A 364 15.142 -12.279 -9.816 1.00 0.00 H new ATOM 0 HD2 ARG A 364 13.261 -13.029 -8.302 1.00 0.00 H new ATOM 0 HD3 ARG A 364 12.136 -12.096 -9.269 1.00 0.00 H new ATOM 0 HE ARG A 364 13.541 -13.782 -11.077 1.00 0.00 H new ATOM 0 HH11 ARG A 364 11.413 -13.969 -8.294 1.00 0.00 H new ATOM 0 HH12 ARG A 364 10.682 -15.498 -8.791 1.00 0.00 H new ATOM 0 HH21 ARG A 364 12.595 -15.748 -11.708 1.00 0.00 H new ATOM 0 HH22 ARG A 364 11.346 -16.498 -10.709 1.00 0.00 H new ATOM 442 N PRO A 365 17.843 -11.173 -7.586 1.00 0.00 N ATOM 443 CA PRO A 365 19.254 -10.977 -8.023 1.00 0.00 C ATOM 444 C PRO A 365 19.654 -11.940 -9.136 1.00 0.00 C ATOM 445 O PRO A 365 20.452 -11.600 -10.010 1.00 0.00 O ATOM 446 CB PRO A 365 20.054 -11.251 -6.751 1.00 0.00 C ATOM 447 CG PRO A 365 19.222 -12.216 -5.970 1.00 0.00 C ATOM 448 CD PRO A 365 17.763 -11.946 -6.336 1.00 0.00 C ATOM 0 HA PRO A 365 19.423 -9.984 -8.440 1.00 0.00 H new ATOM 0 HB2 PRO A 365 21.032 -11.672 -6.983 1.00 0.00 H new ATOM 0 HB3 PRO A 365 20.227 -10.334 -6.188 1.00 0.00 H new ATOM 0 HG2 PRO A 365 19.496 -13.243 -6.210 1.00 0.00 H new ATOM 0 HG3 PRO A 365 19.382 -12.085 -4.900 1.00 0.00 H new ATOM 0 HD2 PRO A 365 17.209 -12.874 -6.476 1.00 0.00 H new ATOM 0 HD3 PRO A 365 17.253 -11.385 -5.553 1.00 0.00 H new ATOM 456 N LYS A 366 19.095 -13.146 -9.096 1.00 0.00 N ATOM 457 CA LYS A 366 19.398 -14.154 -10.104 1.00 0.00 C ATOM 458 C LYS A 366 20.898 -14.426 -10.154 1.00 0.00 C ATOM 459 O LYS A 366 21.464 -14.640 -11.226 1.00 0.00 O ATOM 460 CB LYS A 366 18.916 -13.685 -11.479 1.00 0.00 C ATOM 461 CG LYS A 366 17.429 -13.333 -11.408 1.00 0.00 C ATOM 462 CD LYS A 366 17.221 -11.890 -11.873 1.00 0.00 C ATOM 463 CE LYS A 366 17.666 -11.754 -13.330 1.00 0.00 C ATOM 464 NZ LYS A 366 16.544 -11.205 -14.144 1.00 0.00 N ATOM 0 H LYS A 366 18.434 -13.447 -8.380 1.00 0.00 H new ATOM 0 HA LYS A 366 18.881 -15.075 -9.835 1.00 0.00 H new ATOM 0 HB2 LYS A 366 19.491 -12.816 -11.800 1.00 0.00 H new ATOM 0 HB3 LYS A 366 19.080 -14.468 -12.220 1.00 0.00 H new ATOM 0 HG2 LYS A 366 16.853 -14.014 -12.034 1.00 0.00 H new ATOM 0 HG3 LYS A 366 17.065 -13.453 -10.388 1.00 0.00 H new ATOM 0 HD2 LYS A 366 16.171 -11.613 -11.775 1.00 0.00 H new ATOM 0 HD3 LYS A 366 17.791 -11.208 -11.242 1.00 0.00 H new ATOM 0 HE2 LYS A 366 18.533 -11.097 -13.397 1.00 0.00 H new ATOM 0 HE3 LYS A 366 17.971 -12.725 -13.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 16.847 -11.113 -15.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 15.729 -11.848 -14.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 16.273 -10.271 -13.776 1.00 0.00 H new ATOM 478 N LYS A 367 21.536 -14.414 -8.988 1.00 0.00 N ATOM 479 CA LYS A 367 22.971 -14.661 -8.912 1.00 0.00 C ATOM 480 C LYS A 367 23.730 -13.695 -9.816 1.00 0.00 C ATOM 481 O LYS A 367 23.169 -12.701 -10.279 1.00 0.00 O ATOM 482 CB LYS A 367 23.277 -16.100 -9.330 1.00 0.00 C ATOM 483 CG LYS A 367 22.570 -17.069 -8.380 1.00 0.00 C ATOM 484 CD LYS A 367 23.108 -18.485 -8.599 1.00 0.00 C ATOM 485 CE LYS A 367 21.959 -19.489 -8.501 1.00 0.00 C ATOM 486 NZ LYS A 367 21.264 -19.324 -7.194 1.00 0.00 N ATOM 0 H LYS A 367 21.086 -14.237 -8.090 1.00 0.00 H new ATOM 0 HA LYS A 367 23.292 -14.506 -7.882 1.00 0.00 H new ATOM 0 HB2 LYS A 367 22.945 -16.271 -10.354 1.00 0.00 H new ATOM 0 HB3 LYS A 367 24.353 -16.275 -9.310 1.00 0.00 H new ATOM 0 HG2 LYS A 367 22.731 -16.763 -7.346 1.00 0.00 H new ATOM 0 HG3 LYS A 367 21.494 -17.046 -8.555 1.00 0.00 H new ATOM 0 HD2 LYS A 367 23.585 -18.557 -9.576 1.00 0.00 H new ATOM 0 HD3 LYS A 367 23.870 -18.715 -7.854 1.00 0.00 H new ATOM 0 HE2 LYS A 367 21.257 -19.335 -9.320 1.00 0.00 H new ATOM 0 HE3 LYS A 367 22.341 -20.505 -8.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 20.741 -20.194 -6.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 21.965 -19.137 -6.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 20.600 -18.526 -7.252 1.00 0.00 H new HETATM 500 N NH2 A 368 24.983 -13.928 -10.095 1.00 0.00 N TER 503 NH2 A 368