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+ -154:sc= 0 (180deg=-0.565) USER MOD Single : A 338 SER OG : rot 180:sc= 0 USER MOD Single : A 339 TYR OH : rot 130:sc= -3.61! USER MOD Single : A 340 MET CE :methyl -145:sc= -6.39! (180deg=-7.7!) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot -44:sc= 0.157 USER MOD Single : A 349 HIS :FLIP no HD1:sc= -3.22 F(o=-4.3,f=-3.2) USER MOD Single : A 351 SER OG : rot 180:sc= 0 USER MOD Single : A 354 MET CE :methyl -178:sc= -0.431 (180deg=-0.471) 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+ -163:sc= -0.058 (180deg=-0.475) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 36.660 9.697 -8.704 1.00 0.00 C HETATM 2 O ACE A 336 37.812 10.079 -8.507 1.00 0.00 O HETATM 3 CH3 ACE A 336 36.116 9.574 -10.123 1.00 0.00 C HETATM 0 H1 ACE A 336 35.821 8.542 -10.311 1.00 0.00 H new HETATM 0 H2 ACE A 336 35.250 10.226 -10.238 1.00 0.00 H new HETATM 0 H3 ACE A 336 36.888 9.866 -10.835 1.00 0.00 H new ATOM 7 N LYS A 337 35.819 9.358 -7.725 1.00 0.00 N ATOM 8 CA LYS A 337 36.206 9.423 -6.310 1.00 0.00 C ATOM 9 C LYS A 337 34.997 9.222 -5.396 1.00 0.00 C ATOM 10 O LYS A 337 35.153 8.909 -4.217 1.00 0.00 O ATOM 11 CB LYS A 337 36.860 10.775 -5.964 1.00 0.00 C ATOM 12 CG LYS A 337 36.072 11.950 -6.572 1.00 0.00 C ATOM 13 CD LYS A 337 35.128 12.539 -5.520 1.00 0.00 C ATOM 14 CE LYS A 337 34.092 13.426 -6.212 1.00 0.00 C ATOM 15 NZ LYS A 337 33.146 13.970 -5.196 1.00 0.00 N ATOM 0 H LYS A 337 34.865 9.035 -7.884 1.00 0.00 H new ATOM 0 HA LYS A 337 36.926 8.621 -6.148 1.00 0.00 H new ATOM 0 HB2 LYS A 337 36.911 10.890 -4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 337 37.885 10.791 -6.335 1.00 0.00 H new ATOM 0 HG2 LYS A 337 36.760 12.717 -6.927 1.00 0.00 H new ATOM 0 HG3 LYS A 337 35.502 11.609 -7.436 1.00 0.00 H new ATOM 0 HD2 LYS A 337 34.631 11.739 -4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.693 13.120 -4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 337 34.589 14.243 -6.736 1.00 0.00 H new ATOM 0 HE3 LYS A 337 33.547 12.851 -6.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 32.235 14.184 -5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 33.002 13.266 -4.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 33.541 14.840 -4.785 1.00 0.00 H new ATOM 29 N SER A 338 33.799 9.420 -5.938 1.00 0.00 N ATOM 30 CA SER A 338 32.577 9.272 -5.154 1.00 0.00 C ATOM 31 C SER A 338 31.847 7.996 -5.540 1.00 0.00 C ATOM 32 O SER A 338 31.080 7.975 -6.503 1.00 0.00 O ATOM 33 CB SER A 338 31.662 10.474 -5.385 1.00 0.00 C ATOM 34 OG SER A 338 30.518 10.361 -4.549 1.00 0.00 O ATOM 0 H SER A 338 33.648 9.682 -6.912 1.00 0.00 H new ATOM 0 HA SER A 338 32.847 9.218 -4.099 1.00 0.00 H new ATOM 0 HB2 SER A 338 32.196 11.399 -5.167 1.00 0.00 H new ATOM 0 HB3 SER A 338 31.359 10.519 -6.431 1.00 0.00 H new ATOM 0 HG SER A 338 29.930 11.131 -4.694 1.00 0.00 H new ATOM 40 N TYR A 339 32.096 6.933 -4.786 1.00 0.00 N ATOM 41 CA TYR A 339 31.464 5.652 -5.060 1.00 0.00 C ATOM 42 C TYR A 339 32.039 4.561 -4.145 1.00 0.00 C ATOM 43 O TYR A 339 31.756 4.531 -2.947 1.00 0.00 O ATOM 44 CB TYR A 339 31.665 5.281 -6.538 1.00 0.00 C ATOM 45 CG TYR A 339 33.005 5.788 -7.058 1.00 0.00 C ATOM 46 CD1 TYR A 339 34.114 5.907 -6.212 1.00 0.00 C ATOM 47 CD2 TYR A 339 33.121 6.119 -8.414 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.338 6.358 -6.721 1.00 0.00 C ATOM 49 CE2 TYR A 339 34.345 6.569 -8.922 1.00 0.00 C ATOM 50 CZ TYR A 339 35.454 6.689 -8.076 1.00 0.00 C ATOM 51 OH TYR A 339 36.662 7.120 -8.578 1.00 0.00 O ATOM 0 H TYR A 339 32.727 6.933 -3.985 1.00 0.00 H new ATOM 0 HA TYR A 339 30.396 5.733 -4.858 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.613 4.198 -6.654 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.857 5.704 -7.135 1.00 0.00 H new ATOM 0 HD1 TYR A 339 34.025 5.651 -5.167 1.00 0.00 H new ATOM 0 HD2 TYR A 339 32.266 6.027 -9.067 1.00 0.00 H new ATOM 0 HE1 TYR A 339 36.193 6.450 -6.068 1.00 0.00 H new ATOM 0 HE2 TYR A 339 34.434 6.824 -9.968 1.00 0.00 H new ATOM 0 HH TYR A 339 36.883 6.608 -9.384 1.00 0.00 H new ATOM 61 N MET A 340 32.855 3.681 -4.720 1.00 0.00 N ATOM 62 CA MET A 340 33.481 2.600 -3.965 1.00 0.00 C ATOM 63 C MET A 340 34.384 3.149 -2.867 1.00 0.00 C ATOM 64 O MET A 340 34.930 2.394 -2.062 1.00 0.00 O ATOM 65 CB MET A 340 34.320 1.743 -4.914 1.00 0.00 C ATOM 66 CG MET A 340 35.451 2.596 -5.507 1.00 0.00 C ATOM 67 SD MET A 340 35.729 2.111 -7.228 1.00 0.00 S ATOM 68 CE MET A 340 34.461 3.168 -7.969 1.00 0.00 C ATOM 0 H MET A 340 33.099 3.696 -5.710 1.00 0.00 H new ATOM 0 HA MET A 340 32.694 2.003 -3.504 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.736 0.889 -4.379 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.693 1.345 -5.712 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.191 3.653 -5.453 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.365 2.462 -4.928 1.00 0.00 H new ATOM 0 HE1 MET A 340 34.016 2.658 -8.823 1.00 0.00 H new ATOM 0 HE2 MET A 340 33.688 3.382 -7.230 1.00 0.00 H new ATOM 0 HE3 MET A 340 34.914 4.102 -8.301 1.00 0.00 H new ATOM 78 N ALA A 341 34.548 4.463 -2.852 1.00 0.00 N ATOM 79 CA ALA A 341 35.403 5.107 -1.865 1.00 0.00 C ATOM 80 C ALA A 341 34.600 5.575 -0.658 1.00 0.00 C ATOM 81 O ALA A 341 35.125 5.655 0.453 1.00 0.00 O ATOM 82 CB ALA A 341 36.093 6.310 -2.501 1.00 0.00 C ATOM 0 H ALA A 341 34.102 5.103 -3.509 1.00 0.00 H new ATOM 0 HA ALA A 341 36.141 4.379 -1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.734 6.794 -1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.698 5.978 -3.345 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.341 7.019 -2.849 1.00 0.00 H new ATOM 88 N TYR A 342 33.336 5.908 -0.883 1.00 0.00 N ATOM 89 CA TYR A 342 32.490 6.393 0.197 1.00 0.00 C ATOM 90 C TYR A 342 31.637 5.271 0.789 1.00 0.00 C ATOM 91 O TYR A 342 31.558 5.126 2.009 1.00 0.00 O ATOM 92 CB TYR A 342 31.596 7.520 -0.319 1.00 0.00 C ATOM 93 CG TYR A 342 30.253 6.958 -0.699 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.245 6.821 0.263 1.00 0.00 C ATOM 95 CD2 TYR A 342 30.015 6.564 -2.022 1.00 0.00 C ATOM 96 CE1 TYR A 342 28.001 6.290 -0.097 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.771 6.032 -2.381 1.00 0.00 C ATOM 98 CZ TYR A 342 27.764 5.895 -1.419 1.00 0.00 C ATOM 99 OH TYR A 342 26.537 5.371 -1.773 1.00 0.00 O ATOM 0 H TYR A 342 32.879 5.852 -1.793 1.00 0.00 H new ATOM 0 HA TYR A 342 33.134 6.771 0.991 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.478 8.286 0.448 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.059 8.000 -1.181 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.427 7.125 1.283 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.791 6.671 -2.765 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.224 6.185 0.645 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.588 5.727 -3.401 1.00 0.00 H new ATOM 0 HH TYR A 342 26.539 5.149 -2.728 1.00 0.00 H new ATOM 109 N LEU A 343 30.998 4.481 -0.070 1.00 0.00 N ATOM 110 CA LEU A 343 30.159 3.387 0.411 1.00 0.00 C ATOM 111 C LEU A 343 30.991 2.399 1.219 1.00 0.00 C ATOM 112 O LEU A 343 30.456 1.622 2.011 1.00 0.00 O ATOM 113 CB LEU A 343 29.469 2.678 -0.765 1.00 0.00 C ATOM 114 CG LEU A 343 30.443 1.720 -1.467 1.00 0.00 C ATOM 115 CD1 LEU A 343 30.277 0.293 -0.926 1.00 0.00 C ATOM 116 CD2 LEU A 343 30.139 1.715 -2.967 1.00 0.00 C ATOM 0 H LEU A 343 31.043 4.574 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 343 29.387 3.801 1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.602 2.124 -0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 343 29.101 3.417 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 343 31.464 2.055 -1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 343 30.975 -0.372 -1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 343 30.481 0.284 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 343 29.257 -0.047 -1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.825 1.038 -3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 343 29.114 1.382 -3.129 1.00 0.00 H new ATOM 0 HD23 LEU A 343 30.261 2.722 -3.366 1.00 0.00 H new ATOM 128 N SER A 344 32.303 2.438 1.018 1.00 0.00 N ATOM 129 CA SER A 344 33.205 1.549 1.737 1.00 0.00 C ATOM 130 C SER A 344 33.598 2.169 3.072 1.00 0.00 C ATOM 131 O SER A 344 34.368 1.587 3.837 1.00 0.00 O ATOM 132 CB SER A 344 34.460 1.289 0.903 1.00 0.00 C ATOM 133 OG SER A 344 35.130 0.141 1.408 1.00 0.00 O ATOM 0 H SER A 344 32.764 3.073 0.366 1.00 0.00 H new ATOM 0 HA SER A 344 32.693 0.604 1.919 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.191 1.137 -0.142 1.00 0.00 H new ATOM 0 HB3 SER A 344 35.121 2.155 0.939 1.00 0.00 H new ATOM 0 HG SER A 344 35.154 0.180 2.387 1.00 0.00 H new ATOM 139 N ALA A 345 33.060 3.358 3.339 1.00 0.00 N ATOM 140 CA ALA A 345 33.352 4.066 4.581 1.00 0.00 C ATOM 141 C ALA A 345 32.070 4.313 5.370 1.00 0.00 C ATOM 142 O ALA A 345 32.022 5.191 6.233 1.00 0.00 O ATOM 143 CB ALA A 345 34.022 5.405 4.268 1.00 0.00 C ATOM 0 H ALA A 345 32.422 3.849 2.713 1.00 0.00 H new ATOM 0 HA ALA A 345 34.023 3.451 5.181 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.238 5.930 5.198 1.00 0.00 H new ATOM 0 HB2 ALA A 345 34.951 5.229 3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.355 6.011 3.656 1.00 0.00 H new ATOM 149 N GLU A 346 31.035 3.537 5.069 1.00 0.00 N ATOM 150 CA GLU A 346 29.758 3.686 5.757 1.00 0.00 C ATOM 151 C GLU A 346 28.967 2.382 5.711 1.00 0.00 C ATOM 152 O GLU A 346 27.867 2.332 5.162 1.00 0.00 O ATOM 153 CB GLU A 346 28.941 4.801 5.103 1.00 0.00 C ATOM 154 CG GLU A 346 28.849 4.547 3.598 1.00 0.00 C ATOM 155 CD GLU A 346 27.401 4.660 3.135 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.911 5.775 3.052 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.804 3.631 2.866 1.00 0.00 O ATOM 0 H GLU A 346 31.054 2.804 4.360 1.00 0.00 H new ATOM 0 HA GLU A 346 29.956 3.941 6.798 1.00 0.00 H new ATOM 0 HB2 GLU A 346 27.942 4.839 5.538 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.408 5.768 5.292 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.468 5.266 3.061 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.237 3.556 3.364 1.00 0.00 H new ATOM 164 N LEU A 347 29.533 1.330 6.293 1.00 0.00 N ATOM 165 CA LEU A 347 28.869 0.032 6.312 1.00 0.00 C ATOM 166 C LEU A 347 29.029 -0.633 7.676 1.00 0.00 C ATOM 167 O LEU A 347 28.648 -1.788 7.868 1.00 0.00 O ATOM 168 CB LEU A 347 29.445 -0.873 5.218 1.00 0.00 C ATOM 169 CG LEU A 347 30.960 -0.991 5.391 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.362 -2.466 5.381 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.660 -0.265 4.242 1.00 0.00 C ATOM 0 H LEU A 347 30.443 1.350 6.754 1.00 0.00 H new ATOM 0 HA LEU A 347 27.807 0.187 6.123 1.00 0.00 H new ATOM 0 HB2 LEU A 347 28.985 -1.860 5.270 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.212 -0.464 4.235 1.00 0.00 H new ATOM 0 HG LEU A 347 31.254 -0.542 6.340 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.442 -2.550 5.504 1.00 0.00 H new ATOM 0 HD12 LEU A 347 30.862 -2.985 6.199 1.00 0.00 H new ATOM 0 HD13 LEU A 347 31.069 -2.917 4.433 1.00 0.00 H new ATOM 0 HD21 LEU A 347 32.740 -0.348 4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.366 -0.715 3.294 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.374 0.787 4.248 1.00 0.00 H new ATOM 183 N PHE A 348 29.599 0.109 8.615 1.00 0.00 N ATOM 184 CA PHE A 348 29.823 -0.396 9.964 1.00 0.00 C ATOM 185 C PHE A 348 29.487 0.684 10.983 1.00 0.00 C ATOM 186 O PHE A 348 29.197 0.393 12.145 1.00 0.00 O ATOM 187 CB PHE A 348 31.287 -0.811 10.126 1.00 0.00 C ATOM 188 CG PHE A 348 32.164 0.423 10.106 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.272 1.182 8.934 1.00 0.00 C ATOM 190 CD2 PHE A 348 32.865 0.805 11.255 1.00 0.00 C ATOM 191 CE1 PHE A 348 33.081 2.324 8.913 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.675 1.947 11.233 1.00 0.00 C ATOM 193 CZ PHE A 348 33.783 2.707 10.063 1.00 0.00 C ATOM 0 H PHE A 348 29.916 1.067 8.467 1.00 0.00 H new ATOM 0 HA PHE A 348 29.181 -1.261 10.130 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.422 -1.351 11.063 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.575 -1.489 9.323 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.731 0.886 8.047 1.00 0.00 H new ATOM 0 HD2 PHE A 348 32.781 0.219 12.159 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.164 2.910 8.010 1.00 0.00 H new ATOM 0 HE2 PHE A 348 34.217 2.241 12.120 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.407 3.588 10.047 1.00 0.00 H new ATOM 203 N HIS A 349 29.533 1.931 10.535 1.00 0.00 N ATOM 204 CA HIS A 349 29.240 3.062 11.402 1.00 0.00 C ATOM 205 C HIS A 349 27.824 2.965 11.961 1.00 0.00 C ATOM 206 O HIS A 349 27.454 3.714 12.866 1.00 0.00 O ATOM 207 CB HIS A 349 29.401 4.366 10.618 1.00 0.00 C ATOM 208 CG HIS A 349 28.386 4.419 9.508 1.00 0.00 C ATOM 209 ND1 HIS A 349 28.009 3.496 8.565 1.00 0.00 N flip ATOM 210 CD2 HIS A 349 27.625 5.550 9.257 1.00 0.00 C flip ATOM 211 CE1 HIS A 349 27.030 4.042 7.741 1.00 0.00 C flip ATOM 212 NE2 HIS A 349 26.834 5.281 8.202 1.00 0.00 N flip ATOM 0 H HIS A 349 29.771 2.184 9.576 1.00 0.00 H new ATOM 0 HA HIS A 349 29.940 3.049 12.237 1.00 0.00 H new ATOM 0 HB2 HIS A 349 29.272 5.220 11.283 1.00 0.00 H new ATOM 0 HB3 HIS A 349 30.408 4.432 10.206 1.00 0.00 H new ATOM 0 HD2 HIS A 349 27.660 6.478 9.808 1.00 0.00 H new ATOM 0 HE1 HIS A 349 26.535 3.566 6.907 1.00 0.00 H new ATOM 0 HE2 HIS A 349 26.167 5.942 7.803 1.00 0.00 H new ATOM 220 N LEU A 350 27.040 2.034 11.421 1.00 0.00 N ATOM 221 CA LEU A 350 25.666 1.843 11.877 1.00 0.00 C ATOM 222 C LEU A 350 25.411 0.373 12.194 1.00 0.00 C ATOM 223 O LEU A 350 24.464 -0.226 11.686 1.00 0.00 O ATOM 224 CB LEU A 350 24.685 2.311 10.798 1.00 0.00 C ATOM 225 CG LEU A 350 24.875 3.809 10.537 1.00 0.00 C ATOM 226 CD1 LEU A 350 23.977 4.241 9.377 1.00 0.00 C ATOM 227 CD2 LEU A 350 24.506 4.614 11.789 1.00 0.00 C ATOM 0 H LEU A 350 27.330 1.405 10.673 1.00 0.00 H new ATOM 0 HA LEU A 350 25.517 2.433 12.782 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.847 1.749 9.878 1.00 0.00 H new ATOM 0 HB3 LEU A 350 23.661 2.115 11.115 1.00 0.00 H new ATOM 0 HG LEU A 350 25.919 3.996 10.287 1.00 0.00 H new ATOM 0 HD11 LEU A 350 24.111 5.306 9.190 1.00 0.00 H new ATOM 0 HD12 LEU A 350 24.244 3.679 8.482 1.00 0.00 H new ATOM 0 HD13 LEU A 350 22.935 4.046 9.631 1.00 0.00 H new ATOM 0 HD21 LEU A 350 24.645 5.677 11.592 1.00 0.00 H new ATOM 0 HD22 LEU A 350 23.464 4.426 12.048 1.00 0.00 H new ATOM 0 HD23 LEU A 350 25.146 4.312 12.618 1.00 0.00 H new ATOM 239 N SER A 351 26.265 -0.202 13.035 1.00 0.00 N ATOM 240 CA SER A 351 26.121 -1.604 13.413 1.00 0.00 C ATOM 241 C SER A 351 24.714 -1.873 13.935 1.00 0.00 C ATOM 242 O SER A 351 24.391 -1.548 15.077 1.00 0.00 O ATOM 243 CB SER A 351 27.148 -1.965 14.486 1.00 0.00 C ATOM 244 OG SER A 351 26.732 -3.149 15.153 1.00 0.00 O ATOM 0 H SER A 351 27.057 0.276 13.465 1.00 0.00 H new ATOM 0 HA SER A 351 26.292 -2.220 12.530 1.00 0.00 H new ATOM 0 HB2 SER A 351 28.128 -2.114 14.033 1.00 0.00 H new ATOM 0 HB3 SER A 351 27.248 -1.147 15.200 1.00 0.00 H new ATOM 0 HG SER A 351 27.389 -3.385 15.841 1.00 0.00 H new ATOM 250 N GLY A 352 23.880 -2.461 13.084 1.00 0.00 N ATOM 251 CA GLY A 352 22.506 -2.764 13.459 1.00 0.00 C ATOM 252 C GLY A 352 21.579 -2.497 12.284 1.00 0.00 C ATOM 253 O GLY A 352 20.748 -3.333 11.927 1.00 0.00 O ATOM 0 H GLY A 352 24.131 -2.736 12.134 1.00 0.00 H new ATOM 0 HA2 GLY A 352 22.425 -3.806 13.768 1.00 0.00 H new ATOM 0 HA3 GLY A 352 22.210 -2.155 14.313 1.00 0.00 H new ATOM 257 N ILE A 353 21.741 -1.327 11.677 1.00 0.00 N ATOM 258 CA ILE A 353 20.933 -0.953 10.527 1.00 0.00 C ATOM 259 C ILE A 353 21.628 -1.393 9.244 1.00 0.00 C ATOM 260 O ILE A 353 20.987 -1.852 8.300 1.00 0.00 O ATOM 261 CB ILE A 353 20.726 0.562 10.504 1.00 0.00 C ATOM 262 CG1 ILE A 353 19.950 0.991 11.751 1.00 0.00 C ATOM 263 CG2 ILE A 353 19.935 0.950 9.253 1.00 0.00 C ATOM 264 CD1 ILE A 353 20.640 2.195 12.393 1.00 0.00 C ATOM 0 H ILE A 353 22.423 -0.624 11.962 1.00 0.00 H new ATOM 0 HA ILE A 353 19.963 -1.445 10.600 1.00 0.00 H new ATOM 0 HB ILE A 353 21.695 1.060 10.490 1.00 0.00 H new ATOM 0 HG12 ILE A 353 18.924 1.246 11.484 1.00 0.00 H new ATOM 0 HG13 ILE A 353 19.899 0.166 12.462 1.00 0.00 H new ATOM 0 HG21 ILE A 353 19.787 2.030 9.236 1.00 0.00 H new ATOM 0 HG22 ILE A 353 20.488 0.646 8.364 1.00 0.00 H new ATOM 0 HG23 ILE A 353 18.966 0.451 9.266 1.00 0.00 H new ATOM 0 HD11 ILE A 353 20.087 2.500 13.281 1.00 0.00 H new ATOM 0 HD12 ILE A 353 21.658 1.924 12.674 1.00 0.00 H new ATOM 0 HD13 ILE A 353 20.668 3.020 11.682 1.00 0.00 H new ATOM 276 N MET A 354 22.948 -1.254 9.227 1.00 0.00 N ATOM 277 CA MET A 354 23.744 -1.637 8.067 1.00 0.00 C ATOM 278 C MET A 354 23.817 -3.153 7.944 1.00 0.00 C ATOM 279 O MET A 354 24.071 -3.690 6.866 1.00 0.00 O ATOM 280 CB MET A 354 25.159 -1.073 8.200 1.00 0.00 C ATOM 281 CG MET A 354 25.859 -1.733 9.390 1.00 0.00 C ATOM 282 SD MET A 354 26.626 -3.283 8.854 1.00 0.00 S ATOM 283 CE MET A 354 27.262 -3.794 10.469 1.00 0.00 C ATOM 0 H MET A 354 23.491 -0.878 10.005 1.00 0.00 H new ATOM 0 HA MET A 354 23.268 -1.232 7.174 1.00 0.00 H new ATOM 0 HB2 MET A 354 25.723 -1.256 7.285 1.00 0.00 H new ATOM 0 HB3 MET A 354 25.120 0.007 8.340 1.00 0.00 H new ATOM 0 HG2 MET A 354 26.615 -1.063 9.798 1.00 0.00 H new ATOM 0 HG3 MET A 354 25.141 -1.927 10.187 1.00 0.00 H new ATOM 0 HE1 MET A 354 27.813 -4.729 10.364 1.00 0.00 H new ATOM 0 HE2 MET A 354 27.926 -3.023 10.859 1.00 0.00 H new ATOM 0 HE3 MET A 354 26.430 -3.939 11.158 1.00 0.00 H new ATOM 293 N ALA A 355 23.596 -3.835 9.060 1.00 0.00 N ATOM 294 CA ALA A 355 23.641 -5.290 9.080 1.00 0.00 C ATOM 295 C ALA A 355 22.340 -5.866 8.542 1.00 0.00 C ATOM 296 O ALA A 355 22.227 -7.074 8.328 1.00 0.00 O ATOM 297 CB ALA A 355 23.868 -5.784 10.510 1.00 0.00 C ATOM 0 H ALA A 355 23.384 -3.405 9.960 1.00 0.00 H new ATOM 0 HA ALA A 355 24.464 -5.622 8.447 1.00 0.00 H new ATOM 0 HB1 ALA A 355 23.901 -6.873 10.518 1.00 0.00 H new ATOM 0 HB2 ALA A 355 24.812 -5.390 10.885 1.00 0.00 H new ATOM 0 HB3 ALA A 355 23.053 -5.441 11.147 1.00 0.00 H new ATOM 303 N LEU A 356 21.361 -4.993 8.322 1.00 0.00 N ATOM 304 CA LEU A 356 20.070 -5.423 7.804 1.00 0.00 C ATOM 305 C LEU A 356 19.662 -4.550 6.626 1.00 0.00 C ATOM 306 O LEU A 356 18.669 -4.827 5.955 1.00 0.00 O ATOM 307 CB LEU A 356 19.013 -5.350 8.910 1.00 0.00 C ATOM 308 CG LEU A 356 18.893 -3.908 9.421 1.00 0.00 C ATOM 309 CD1 LEU A 356 18.078 -3.035 8.450 1.00 0.00 C ATOM 310 CD2 LEU A 356 18.204 -3.913 10.788 1.00 0.00 C ATOM 0 H LEU A 356 21.438 -3.990 8.494 1.00 0.00 H new ATOM 0 HA LEU A 356 20.151 -6.455 7.462 1.00 0.00 H new ATOM 0 HB2 LEU A 356 18.051 -5.692 8.529 1.00 0.00 H new ATOM 0 HB3 LEU A 356 19.285 -6.015 9.730 1.00 0.00 H new ATOM 0 HG LEU A 356 19.896 -3.490 9.500 1.00 0.00 H new ATOM 0 HD11 LEU A 356 18.012 -2.020 8.841 1.00 0.00 H new ATOM 0 HD12 LEU A 356 18.569 -3.017 7.477 1.00 0.00 H new ATOM 0 HD13 LEU A 356 17.075 -3.449 8.343 1.00 0.00 H new ATOM 0 HD21 LEU A 356 18.117 -2.890 11.155 1.00 0.00 H new ATOM 0 HD22 LEU A 356 17.210 -4.351 10.693 1.00 0.00 H new ATOM 0 HD23 LEU A 356 18.794 -4.502 11.491 1.00 0.00 H new ATOM 322 N ILE A 357 20.438 -3.493 6.383 1.00 0.00 N ATOM 323 CA ILE A 357 20.153 -2.583 5.278 1.00 0.00 C ATOM 324 C ILE A 357 19.684 -3.380 4.066 1.00 0.00 C ATOM 325 O ILE A 357 18.725 -3.007 3.393 1.00 0.00 O ATOM 326 CB ILE A 357 21.422 -1.770 4.926 1.00 0.00 C ATOM 327 CG1 ILE A 357 21.319 -0.338 5.482 1.00 0.00 C ATOM 328 CG2 ILE A 357 21.643 -1.700 3.405 1.00 0.00 C ATOM 329 CD1 ILE A 357 20.113 0.398 4.887 1.00 0.00 C ATOM 0 H ILE A 357 21.262 -3.249 6.933 1.00 0.00 H new ATOM 0 HA ILE A 357 19.364 -1.891 5.574 1.00 0.00 H new ATOM 0 HB ILE A 357 22.269 -2.283 5.382 1.00 0.00 H new ATOM 0 HG12 ILE A 357 21.229 -0.371 6.568 1.00 0.00 H new ATOM 0 HG13 ILE A 357 22.233 0.211 5.254 1.00 0.00 H new ATOM 0 HG21 ILE A 357 22.543 -1.122 3.194 1.00 0.00 H new ATOM 0 HG22 ILE A 357 21.758 -2.708 3.007 1.00 0.00 H new ATOM 0 HG23 ILE A 357 20.785 -1.220 2.934 1.00 0.00 H new ATOM 0 HD11 ILE A 357 20.064 1.407 5.297 1.00 0.00 H new ATOM 0 HD12 ILE A 357 20.218 0.451 3.803 1.00 0.00 H new ATOM 0 HD13 ILE A 357 19.199 -0.140 5.137 1.00 0.00 H new ATOM 341 N ALA A 358 20.378 -4.481 3.799 1.00 0.00 N ATOM 342 CA ALA A 358 20.035 -5.332 2.666 1.00 0.00 C ATOM 343 C ALA A 358 19.037 -6.409 3.082 1.00 0.00 C ATOM 344 O ALA A 358 18.326 -6.966 2.245 1.00 0.00 O ATOM 345 CB ALA A 358 21.298 -5.990 2.108 1.00 0.00 C ATOM 0 H ALA A 358 21.176 -4.803 4.347 1.00 0.00 H new ATOM 0 HA ALA A 358 19.577 -4.711 1.896 1.00 0.00 H new ATOM 0 HB1 ALA A 358 21.034 -6.624 1.262 1.00 0.00 H new ATOM 0 HB2 ALA A 358 21.995 -5.219 1.780 1.00 0.00 H new ATOM 0 HB3 ALA A 358 21.766 -6.596 2.884 1.00 0.00 H new ATOM 351 N SER A 359 18.992 -6.699 4.378 1.00 0.00 N ATOM 352 CA SER A 359 18.078 -7.713 4.891 1.00 0.00 C ATOM 353 C SER A 359 16.742 -7.088 5.282 1.00 0.00 C ATOM 354 O SER A 359 15.837 -7.777 5.751 1.00 0.00 O ATOM 355 CB SER A 359 18.695 -8.403 6.108 1.00 0.00 C ATOM 356 OG SER A 359 18.354 -9.783 6.088 1.00 0.00 O ATOM 0 H SER A 359 19.572 -6.251 5.087 1.00 0.00 H new ATOM 0 HA SER A 359 17.904 -8.447 4.104 1.00 0.00 H new ATOM 0 HB2 SER A 359 19.778 -8.284 6.098 1.00 0.00 H new ATOM 0 HB3 SER A 359 18.332 -7.940 7.026 1.00 0.00 H new ATOM 0 HG SER A 359 18.749 -10.229 6.866 1.00 0.00 H new ATOM 362 N GLY A 360 16.627 -5.778 5.087 1.00 0.00 N ATOM 363 CA GLY A 360 15.396 -5.071 5.424 1.00 0.00 C ATOM 364 C GLY A 360 15.175 -3.884 4.495 1.00 0.00 C ATOM 365 O GLY A 360 15.158 -2.734 4.934 1.00 0.00 O ATOM 0 H GLY A 360 17.364 -5.189 4.701 1.00 0.00 H new ATOM 0 HA2 GLY A 360 14.550 -5.754 5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 360 15.442 -4.725 6.457 1.00 0.00 H new ATOM 369 N VAL A 361 15.003 -4.170 3.209 1.00 0.00 N ATOM 370 CA VAL A 361 14.781 -3.116 2.227 1.00 0.00 C ATOM 371 C VAL A 361 14.410 -3.715 0.873 1.00 0.00 C ATOM 372 O VAL A 361 13.988 -3.002 -0.037 1.00 0.00 O ATOM 373 CB VAL A 361 16.042 -2.259 2.085 1.00 0.00 C ATOM 374 CG1 VAL A 361 16.986 -2.897 1.063 1.00 0.00 C ATOM 375 CG2 VAL A 361 15.652 -0.857 1.613 1.00 0.00 C ATOM 0 H VAL A 361 15.013 -5.115 2.825 1.00 0.00 H new ATOM 0 HA VAL A 361 13.957 -2.491 2.571 1.00 0.00 H new ATOM 0 HB VAL A 361 16.546 -2.193 3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 361 17.882 -2.285 0.964 1.00 0.00 H new ATOM 0 HG12 VAL A 361 17.264 -3.896 1.399 1.00 0.00 H new ATOM 0 HG13 VAL A 361 16.485 -2.965 0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 361 16.548 -0.245 1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 361 15.147 -0.925 0.649 1.00 0.00 H new ATOM 0 HG23 VAL A 361 14.982 -0.401 2.342 1.00 0.00 H new ATOM 385 N VAL A 362 14.572 -5.029 0.750 1.00 0.00 N ATOM 386 CA VAL A 362 14.249 -5.713 -0.496 1.00 0.00 C ATOM 387 C VAL A 362 12.751 -5.637 -0.775 1.00 0.00 C ATOM 388 O VAL A 362 12.229 -4.577 -1.122 1.00 0.00 O ATOM 389 CB VAL A 362 14.685 -7.178 -0.413 1.00 0.00 C ATOM 390 CG1 VAL A 362 14.333 -7.892 -1.720 1.00 0.00 C ATOM 391 CG2 VAL A 362 16.197 -7.246 -0.189 1.00 0.00 C ATOM 0 H VAL A 362 14.922 -5.636 1.491 1.00 0.00 H new ATOM 0 HA VAL A 362 14.782 -5.222 -1.310 1.00 0.00 H new ATOM 0 HB VAL A 362 14.170 -7.663 0.416 1.00 0.00 H new ATOM 0 HG11 VAL A 362 14.644 -8.935 -1.660 1.00 0.00 H new ATOM 0 HG12 VAL A 362 13.256 -7.843 -1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 362 14.848 -7.407 -2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 362 16.509 -8.289 -0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 362 16.710 -6.760 -1.019 1.00 0.00 H new ATOM 0 HG23 VAL A 362 16.450 -6.738 0.741 1.00 0.00 H new ATOM 401 N MET A 363 12.065 -6.766 -0.622 1.00 0.00 N ATOM 402 CA MET A 363 10.625 -6.819 -0.860 1.00 0.00 C ATOM 403 C MET A 363 10.308 -6.639 -2.331 1.00 0.00 C ATOM 404 O MET A 363 9.171 -6.848 -2.755 1.00 0.00 O ATOM 405 CB MET A 363 9.913 -5.719 -0.077 1.00 0.00 C ATOM 406 CG MET A 363 10.607 -5.502 1.271 1.00 0.00 C ATOM 407 SD MET A 363 9.369 -5.089 2.525 1.00 0.00 S ATOM 408 CE MET A 363 9.514 -6.610 3.494 1.00 0.00 C ATOM 0 H MET A 363 12.480 -7.653 -0.336 1.00 0.00 H new ATOM 0 HA MET A 363 10.278 -7.798 -0.530 1.00 0.00 H new ATOM 0 HB2 MET A 363 9.917 -4.792 -0.651 1.00 0.00 H new ATOM 0 HB3 MET A 363 8.870 -5.991 0.082 1.00 0.00 H new ATOM 0 HG2 MET A 363 11.150 -6.401 1.562 1.00 0.00 H new ATOM 0 HG3 MET A 363 11.340 -4.700 1.190 1.00 0.00 H new ATOM 0 HE1 MET A 363 8.825 -6.571 4.337 1.00 0.00 H new ATOM 0 HE2 MET A 363 9.271 -7.467 2.865 1.00 0.00 H new ATOM 0 HE3 MET A 363 10.534 -6.710 3.864 1.00 0.00 H new ATOM 418 N ARG A 364 11.310 -6.234 -3.101 1.00 0.00 N ATOM 419 CA ARG A 364 11.115 -6.009 -4.522 1.00 0.00 C ATOM 420 C ARG A 364 12.115 -6.812 -5.348 1.00 0.00 C ATOM 421 O ARG A 364 12.814 -6.266 -6.201 1.00 0.00 O ATOM 422 CB ARG A 364 11.262 -4.519 -4.821 1.00 0.00 C ATOM 423 CG ARG A 364 12.634 -4.029 -4.354 1.00 0.00 C ATOM 424 CD ARG A 364 13.346 -3.325 -5.510 1.00 0.00 C ATOM 425 NE ARG A 364 14.556 -2.669 -5.029 1.00 0.00 N ATOM 426 CZ ARG A 364 15.699 -3.336 -4.909 1.00 0.00 C ATOM 427 NH1 ARG A 364 15.752 -4.602 -5.228 1.00 0.00 N ATOM 428 NH2 ARG A 364 16.767 -2.728 -4.472 1.00 0.00 N ATOM 0 H ARG A 364 12.257 -6.057 -2.766 1.00 0.00 H new ATOM 0 HA ARG A 364 10.114 -6.342 -4.795 1.00 0.00 H new ATOM 0 HB2 ARG A 364 11.146 -4.340 -5.890 1.00 0.00 H new ATOM 0 HB3 ARG A 364 10.475 -3.958 -4.317 1.00 0.00 H new ATOM 0 HG2 ARG A 364 12.521 -3.345 -3.513 1.00 0.00 H new ATOM 0 HG3 ARG A 364 13.232 -4.870 -4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 364 13.599 -4.048 -6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 364 12.681 -2.590 -5.964 1.00 0.00 H new ATOM 0 HE ARG A 364 14.525 -1.680 -4.780 1.00 0.00 H new ATOM 0 HH11 ARG A 364 14.916 -5.077 -5.569 1.00 0.00 H new ATOM 0 HH12 ARG A 364 16.629 -5.115 -5.136 1.00 0.00 H new ATOM 0 HH21 ARG A 364 16.725 -1.740 -4.222 1.00 0.00 H new ATOM 0 HH22 ARG A 364 17.644 -3.241 -4.380 1.00 0.00 H new ATOM 442 N PRO A 365 12.187 -8.092 -5.108 1.00 0.00 N ATOM 443 CA PRO A 365 13.116 -9.001 -5.843 1.00 0.00 C ATOM 444 C PRO A 365 12.793 -9.064 -7.333 1.00 0.00 C ATOM 445 O PRO A 365 13.690 -9.033 -8.175 1.00 0.00 O ATOM 446 CB PRO A 365 12.897 -10.368 -5.182 1.00 0.00 C ATOM 447 CG PRO A 365 11.566 -10.275 -4.512 1.00 0.00 C ATOM 448 CD PRO A 365 11.389 -8.817 -4.111 1.00 0.00 C ATOM 0 HA PRO A 365 14.149 -8.659 -5.787 1.00 0.00 H new ATOM 0 HB2 PRO A 365 12.910 -11.169 -5.922 1.00 0.00 H new ATOM 0 HB3 PRO A 365 13.685 -10.587 -4.462 1.00 0.00 H new ATOM 0 HG2 PRO A 365 10.769 -10.592 -5.185 1.00 0.00 H new ATOM 0 HG3 PRO A 365 11.524 -10.926 -3.639 1.00 0.00 H new ATOM 0 HD2 PRO A 365 10.342 -8.517 -4.139 1.00 0.00 H new ATOM 0 HD3 PRO A 365 11.747 -8.632 -3.098 1.00 0.00 H new ATOM 456 N LYS A 366 11.506 -9.152 -7.648 1.00 0.00 N ATOM 457 CA LYS A 366 11.072 -9.218 -9.039 1.00 0.00 C ATOM 458 C LYS A 366 11.881 -10.262 -9.802 1.00 0.00 C ATOM 459 O LYS A 366 11.848 -10.308 -11.033 1.00 0.00 O ATOM 460 CB LYS A 366 11.240 -7.851 -9.704 1.00 0.00 C ATOM 461 CG LYS A 366 10.020 -6.981 -9.399 1.00 0.00 C ATOM 462 CD LYS A 366 10.314 -5.532 -9.792 1.00 0.00 C ATOM 463 CE LYS A 366 10.678 -4.727 -8.544 1.00 0.00 C ATOM 464 NZ LYS A 366 10.995 -3.323 -8.933 1.00 0.00 N ATOM 0 H LYS A 366 10.749 -9.179 -6.965 1.00 0.00 H new ATOM 0 HA LYS A 366 10.020 -9.504 -9.060 1.00 0.00 H new ATOM 0 HB2 LYS A 366 12.146 -7.366 -9.339 1.00 0.00 H new ATOM 0 HB3 LYS A 366 11.354 -7.971 -10.781 1.00 0.00 H new ATOM 0 HG2 LYS A 366 9.152 -7.348 -9.947 1.00 0.00 H new ATOM 0 HG3 LYS A 366 9.775 -7.039 -8.338 1.00 0.00 H new ATOM 0 HD2 LYS A 366 11.133 -5.498 -10.511 1.00 0.00 H new ATOM 0 HD3 LYS A 366 9.444 -5.093 -10.280 1.00 0.00 H new ATOM 0 HE2 LYS A 366 9.850 -4.741 -7.835 1.00 0.00 H new ATOM 0 HE3 LYS A 366 11.534 -5.179 -8.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 11.243 -2.775 -8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 11.798 -3.319 -9.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 10.166 -2.894 -9.392 1.00 0.00 H new ATOM 478 N LYS A 367 12.603 -11.098 -9.065 1.00 0.00 N ATOM 479 CA LYS A 367 13.417 -12.139 -9.684 1.00 0.00 C ATOM 480 C LYS A 367 14.131 -11.599 -10.919 1.00 0.00 C ATOM 481 O LYS A 367 14.495 -12.361 -11.814 1.00 0.00 O ATOM 482 CB LYS A 367 12.535 -13.325 -10.079 1.00 0.00 C ATOM 483 CG LYS A 367 11.444 -13.524 -9.026 1.00 0.00 C ATOM 484 CD LYS A 367 10.981 -14.982 -9.037 1.00 0.00 C ATOM 485 CE LYS A 367 9.804 -15.152 -8.075 1.00 0.00 C ATOM 486 NZ LYS A 367 10.228 -14.772 -6.698 1.00 0.00 N ATOM 0 H LYS A 367 12.642 -11.077 -8.046 1.00 0.00 H new ATOM 0 HA LYS A 367 14.165 -12.467 -8.962 1.00 0.00 H new ATOM 0 HB2 LYS A 367 12.084 -13.147 -11.055 1.00 0.00 H new ATOM 0 HB3 LYS A 367 13.139 -14.228 -10.167 1.00 0.00 H new ATOM 0 HG2 LYS A 367 11.824 -13.260 -8.039 1.00 0.00 H new ATOM 0 HG3 LYS A 367 10.602 -12.863 -9.231 1.00 0.00 H new ATOM 0 HD2 LYS A 367 10.685 -15.273 -10.045 1.00 0.00 H new ATOM 0 HD3 LYS A 367 11.801 -15.637 -8.744 1.00 0.00 H new ATOM 0 HE2 LYS A 367 8.967 -14.530 -8.394 1.00 0.00 H new ATOM 0 HE3 LYS A 367 9.456 -16.185 -8.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 9.547 -15.149 -6.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 11.171 -15.165 -6.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 10.262 -13.736 -6.619 1.00 0.00 H new HETATM 500 N NH2 A 368 14.355 -10.317 -11.021 1.00 0.00 N TER 503 NH2 A 368