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+ -163:sc= 0 (180deg=-0.183) USER MOD Single : A 338 SER OG : rot 59:sc= 0.364 USER MOD Single : A 339 TYR OH : rot 28:sc= -5.53! USER MOD Single : A 340 MET CE :methyl 153:sc= -1.42 (180deg=-3.98!) USER MOD Single : A 342 TYR OH : rot 180:sc= 0 USER MOD Single : A 344 SER OG : rot 180:sc= 0 USER MOD Single : A 349 HIS : no HD1:sc= -4.67! C(o=-4.7!,f=-5.3!) USER MOD Single : A 351 SER OG : rot -68:sc= 1.08 USER MOD Single : A 354 MET CE :methyl 180:sc= 0 (180deg=0) 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+ 167:sc= 0 (180deg=-0.015) USER MOD Single : A 367 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 336 37.501 9.414 -6.717 1.00 0.00 C HETATM 2 O ACE A 336 38.474 8.924 -6.143 1.00 0.00 O HETATM 3 CH3 ACE A 336 37.599 9.869 -8.169 1.00 0.00 C HETATM 0 H1 ACE A 336 36.882 9.314 -8.773 1.00 0.00 H new HETATM 0 H2 ACE A 336 37.379 10.935 -8.232 1.00 0.00 H new HETATM 0 H3 ACE A 336 38.607 9.684 -8.541 1.00 0.00 H new ATOM 7 N LYS A 337 36.322 9.580 -6.127 1.00 0.00 N ATOM 8 CA LYS A 337 36.110 9.185 -4.738 1.00 0.00 C ATOM 9 C LYS A 337 34.632 9.279 -4.359 1.00 0.00 C ATOM 10 O LYS A 337 34.295 9.406 -3.181 1.00 0.00 O ATOM 11 CB LYS A 337 36.951 10.072 -3.805 1.00 0.00 C ATOM 12 CG LYS A 337 36.352 11.483 -3.704 1.00 0.00 C ATOM 13 CD LYS A 337 36.112 12.058 -5.102 1.00 0.00 C ATOM 14 CE LYS A 337 35.921 13.574 -5.001 1.00 0.00 C ATOM 15 NZ LYS A 337 34.764 13.870 -4.110 1.00 0.00 N ATOM 0 H LYS A 337 35.504 9.982 -6.584 1.00 0.00 H new ATOM 0 HA LYS A 337 36.424 8.147 -4.627 1.00 0.00 H new ATOM 0 HB2 LYS A 337 36.999 9.621 -2.814 1.00 0.00 H new ATOM 0 HB3 LYS A 337 37.973 10.132 -4.178 1.00 0.00 H new ATOM 0 HG2 LYS A 337 35.413 11.448 -3.151 1.00 0.00 H new ATOM 0 HG3 LYS A 337 37.026 12.133 -3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 337 36.957 11.829 -5.752 1.00 0.00 H new ATOM 0 HD3 LYS A 337 35.231 11.598 -5.550 1.00 0.00 H new ATOM 0 HE2 LYS A 337 36.825 14.040 -4.608 1.00 0.00 H new ATOM 0 HE3 LYS A 337 35.749 13.996 -5.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 337 34.451 14.850 -4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 337 33.982 13.220 -4.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 337 35.050 13.747 -3.118 1.00 0.00 H new ATOM 29 N SER A 338 33.757 9.210 -5.362 1.00 0.00 N ATOM 30 CA SER A 338 32.318 9.290 -5.120 1.00 0.00 C ATOM 31 C SER A 338 31.612 8.016 -5.577 1.00 0.00 C ATOM 32 O SER A 338 30.822 8.037 -6.521 1.00 0.00 O ATOM 33 CB SER A 338 31.733 10.489 -5.868 1.00 0.00 C ATOM 34 OG SER A 338 32.035 10.371 -7.252 1.00 0.00 O ATOM 0 H SER A 338 34.017 9.100 -6.342 1.00 0.00 H new ATOM 0 HA SER A 338 32.161 9.408 -4.048 1.00 0.00 H new ATOM 0 HB2 SER A 338 30.654 10.532 -5.722 1.00 0.00 H new ATOM 0 HB3 SER A 338 32.146 11.417 -5.472 1.00 0.00 H new ATOM 0 HG SER A 338 31.666 9.531 -7.597 1.00 0.00 H new ATOM 40 N TYR A 339 31.895 6.908 -4.897 1.00 0.00 N ATOM 41 CA TYR A 339 31.273 5.632 -5.238 1.00 0.00 C ATOM 42 C TYR A 339 31.858 4.498 -4.388 1.00 0.00 C ATOM 43 O TYR A 339 31.572 4.403 -3.196 1.00 0.00 O ATOM 44 CB TYR A 339 31.446 5.342 -6.738 1.00 0.00 C ATOM 45 CG TYR A 339 32.722 5.973 -7.264 1.00 0.00 C ATOM 46 CD1 TYR A 339 33.870 6.044 -6.467 1.00 0.00 C ATOM 47 CD2 TYR A 339 32.742 6.486 -8.567 1.00 0.00 C ATOM 48 CE1 TYR A 339 35.038 6.627 -6.971 1.00 0.00 C ATOM 49 CE2 TYR A 339 33.910 7.070 -9.072 1.00 0.00 C ATOM 50 CZ TYR A 339 35.058 7.140 -8.274 1.00 0.00 C ATOM 51 OH TYR A 339 36.210 7.714 -8.772 1.00 0.00 O ATOM 0 H TYR A 339 32.546 6.867 -4.113 1.00 0.00 H new ATOM 0 HA TYR A 339 30.207 5.695 -5.021 1.00 0.00 H new ATOM 0 HB2 TYR A 339 31.472 4.265 -6.904 1.00 0.00 H new ATOM 0 HB3 TYR A 339 30.589 5.729 -7.289 1.00 0.00 H new ATOM 0 HD1 TYR A 339 33.855 5.649 -5.462 1.00 0.00 H new ATOM 0 HD2 TYR A 339 31.856 6.431 -9.182 1.00 0.00 H new ATOM 0 HE1 TYR A 339 35.924 6.681 -6.355 1.00 0.00 H new ATOM 0 HE2 TYR A 339 33.925 7.466 -10.077 1.00 0.00 H new ATOM 0 HH TYR A 339 36.990 7.315 -8.333 1.00 0.00 H new ATOM 61 N MET A 340 32.684 3.650 -4.999 1.00 0.00 N ATOM 62 CA MET A 340 33.304 2.541 -4.281 1.00 0.00 C ATOM 63 C MET A 340 34.264 3.062 -3.219 1.00 0.00 C ATOM 64 O MET A 340 34.863 2.287 -2.472 1.00 0.00 O ATOM 65 CB MET A 340 34.069 1.652 -5.265 1.00 0.00 C ATOM 66 CG MET A 340 35.301 2.402 -5.775 1.00 0.00 C ATOM 67 SD MET A 340 35.545 2.040 -7.532 1.00 0.00 S ATOM 68 CE MET A 340 35.846 3.740 -8.077 1.00 0.00 C ATOM 0 H MET A 340 32.938 3.710 -5.985 1.00 0.00 H new ATOM 0 HA MET A 340 32.520 1.961 -3.794 1.00 0.00 H new ATOM 0 HB2 MET A 340 34.370 0.725 -4.777 1.00 0.00 H new ATOM 0 HB3 MET A 340 33.425 1.377 -6.100 1.00 0.00 H new ATOM 0 HG2 MET A 340 35.173 3.475 -5.628 1.00 0.00 H new ATOM 0 HG3 MET A 340 36.182 2.105 -5.206 1.00 0.00 H new ATOM 0 HE1 MET A 340 36.468 3.730 -8.972 1.00 0.00 H new ATOM 0 HE2 MET A 340 34.895 4.224 -8.301 1.00 0.00 H new ATOM 0 HE3 MET A 340 36.356 4.291 -7.286 1.00 0.00 H new ATOM 78 N ALA A 341 34.415 4.379 -3.168 1.00 0.00 N ATOM 79 CA ALA A 341 35.315 5.003 -2.208 1.00 0.00 C ATOM 80 C ALA A 341 34.575 5.449 -0.950 1.00 0.00 C ATOM 81 O ALA A 341 35.146 5.474 0.140 1.00 0.00 O ATOM 82 CB ALA A 341 35.979 6.220 -2.851 1.00 0.00 C ATOM 0 H ALA A 341 33.927 5.034 -3.779 1.00 0.00 H new ATOM 0 HA ALA A 341 36.063 4.264 -1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 341 36.653 6.688 -2.134 1.00 0.00 H new ATOM 0 HB2 ALA A 341 36.544 5.905 -3.728 1.00 0.00 H new ATOM 0 HB3 ALA A 341 35.214 6.936 -3.151 1.00 0.00 H new ATOM 88 N TYR A 342 33.311 5.825 -1.109 1.00 0.00 N ATOM 89 CA TYR A 342 32.522 6.294 0.024 1.00 0.00 C ATOM 90 C TYR A 342 31.711 5.159 0.648 1.00 0.00 C ATOM 91 O TYR A 342 31.684 5.007 1.869 1.00 0.00 O ATOM 92 CB TYR A 342 31.586 7.415 -0.432 1.00 0.00 C ATOM 93 CG TYR A 342 30.237 6.833 -0.767 1.00 0.00 C ATOM 94 CD1 TYR A 342 29.270 6.680 0.234 1.00 0.00 C ATOM 95 CD2 TYR A 342 29.955 6.437 -2.080 1.00 0.00 C ATOM 96 CE1 TYR A 342 28.022 6.128 -0.078 1.00 0.00 C ATOM 97 CE2 TYR A 342 28.706 5.885 -2.391 1.00 0.00 C ATOM 98 CZ TYR A 342 27.740 5.732 -1.390 1.00 0.00 C ATOM 99 OH TYR A 342 26.510 5.188 -1.698 1.00 0.00 O ATOM 0 H TYR A 342 32.815 5.815 -2.000 1.00 0.00 H new ATOM 0 HA TYR A 342 33.207 6.672 0.783 1.00 0.00 H new ATOM 0 HB2 TYR A 342 31.487 8.164 0.354 1.00 0.00 H new ATOM 0 HB3 TYR A 342 32.003 7.921 -1.303 1.00 0.00 H new ATOM 0 HD1 TYR A 342 29.487 6.988 1.246 1.00 0.00 H new ATOM 0 HD2 TYR A 342 30.700 6.557 -2.852 1.00 0.00 H new ATOM 0 HE1 TYR A 342 27.277 6.008 0.694 1.00 0.00 H new ATOM 0 HE2 TYR A 342 28.488 5.577 -3.403 1.00 0.00 H new ATOM 0 HH TYR A 342 26.479 4.969 -2.653 1.00 0.00 H new ATOM 109 N LEU A 343 31.045 4.370 -0.190 1.00 0.00 N ATOM 110 CA LEU A 343 30.234 3.264 0.308 1.00 0.00 C ATOM 111 C LEU A 343 31.097 2.287 1.099 1.00 0.00 C ATOM 112 O LEU A 343 30.585 1.472 1.868 1.00 0.00 O ATOM 113 CB LEU A 343 29.558 2.542 -0.859 1.00 0.00 C ATOM 114 CG LEU A 343 30.622 1.879 -1.745 1.00 0.00 C ATOM 115 CD1 LEU A 343 31.069 0.523 -1.172 1.00 0.00 C ATOM 116 CD2 LEU A 343 30.047 1.671 -3.148 1.00 0.00 C ATOM 0 H LEU A 343 31.050 4.474 -1.205 1.00 0.00 H new ATOM 0 HA LEU A 343 29.466 3.665 0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 343 28.865 1.790 -0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 343 28.972 3.249 -1.446 1.00 0.00 H new ATOM 0 HG LEU A 343 31.493 2.534 -1.782 1.00 0.00 H new ATOM 0 HD11 LEU A 343 31.822 0.083 -1.825 1.00 0.00 H new ATOM 0 HD12 LEU A 343 31.491 0.669 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 343 30.210 -0.145 -1.107 1.00 0.00 H new ATOM 0 HD21 LEU A 343 30.798 1.200 -3.783 1.00 0.00 H new ATOM 0 HD22 LEU A 343 29.168 1.030 -3.089 1.00 0.00 H new ATOM 0 HD23 LEU A 343 29.766 2.635 -3.572 1.00 0.00 H new ATOM 128 N SER A 344 32.408 2.377 0.908 1.00 0.00 N ATOM 129 CA SER A 344 33.336 1.501 1.610 1.00 0.00 C ATOM 130 C SER A 344 33.768 2.137 2.928 1.00 0.00 C ATOM 131 O SER A 344 34.569 1.568 3.670 1.00 0.00 O ATOM 132 CB SER A 344 34.566 1.238 0.741 1.00 0.00 C ATOM 133 OG SER A 344 34.323 0.107 -0.085 1.00 0.00 O ATOM 0 H SER A 344 32.850 3.044 0.276 1.00 0.00 H new ATOM 0 HA SER A 344 32.833 0.557 1.818 1.00 0.00 H new ATOM 0 HB2 SER A 344 34.785 2.111 0.127 1.00 0.00 H new ATOM 0 HB3 SER A 344 35.439 1.063 1.370 1.00 0.00 H new ATOM 0 HG SER A 344 35.109 -0.064 -0.645 1.00 0.00 H new ATOM 139 N ALA A 345 33.231 3.323 3.205 1.00 0.00 N ATOM 140 CA ALA A 345 33.562 4.043 4.431 1.00 0.00 C ATOM 141 C ALA A 345 32.312 4.272 5.275 1.00 0.00 C ATOM 142 O ALA A 345 32.336 5.037 6.239 1.00 0.00 O ATOM 143 CB ALA A 345 34.195 5.391 4.084 1.00 0.00 C ATOM 0 H ALA A 345 32.567 3.804 2.599 1.00 0.00 H new ATOM 0 HA ALA A 345 34.268 3.442 5.004 1.00 0.00 H new ATOM 0 HB1 ALA A 345 34.440 5.925 5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 345 35.104 5.228 3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 345 33.492 5.983 3.497 1.00 0.00 H new ATOM 149 N GLU A 346 31.222 3.609 4.907 1.00 0.00 N ATOM 150 CA GLU A 346 29.969 3.756 5.640 1.00 0.00 C ATOM 151 C GLU A 346 29.185 2.447 5.639 1.00 0.00 C ATOM 152 O GLU A 346 28.106 2.360 5.054 1.00 0.00 O ATOM 153 CB GLU A 346 29.120 4.855 5.004 1.00 0.00 C ATOM 154 CG GLU A 346 28.949 4.562 3.513 1.00 0.00 C ATOM 155 CD GLU A 346 27.472 4.615 3.137 1.00 0.00 C ATOM 156 OE1 GLU A 346 26.866 5.653 3.341 1.00 0.00 O ATOM 157 OE2 GLU A 346 26.968 3.615 2.653 1.00 0.00 O ATOM 0 H GLU A 346 31.179 2.970 4.113 1.00 0.00 H new ATOM 0 HA GLU A 346 30.205 4.024 6.670 1.00 0.00 H new ATOM 0 HB2 GLU A 346 28.146 4.905 5.491 1.00 0.00 H new ATOM 0 HB3 GLU A 346 29.597 5.825 5.143 1.00 0.00 H new ATOM 0 HG2 GLU A 346 29.509 5.289 2.925 1.00 0.00 H new ATOM 0 HG3 GLU A 346 29.358 3.579 3.278 1.00 0.00 H new ATOM 164 N LEU A 347 29.737 1.431 6.290 1.00 0.00 N ATOM 165 CA LEU A 347 29.080 0.129 6.352 1.00 0.00 C ATOM 166 C LEU A 347 29.198 -0.473 7.750 1.00 0.00 C ATOM 167 O LEU A 347 28.784 -1.607 7.989 1.00 0.00 O ATOM 168 CB LEU A 347 29.712 -0.814 5.329 1.00 0.00 C ATOM 169 CG LEU A 347 31.224 -0.864 5.550 1.00 0.00 C ATOM 170 CD1 LEU A 347 31.689 -2.320 5.588 1.00 0.00 C ATOM 171 CD2 LEU A 347 31.930 -0.134 4.406 1.00 0.00 C ATOM 0 H LEU A 347 30.631 1.481 6.779 1.00 0.00 H new ATOM 0 HA LEU A 347 28.023 0.263 6.123 1.00 0.00 H new ATOM 0 HB2 LEU A 347 29.286 -1.813 5.427 1.00 0.00 H new ATOM 0 HB3 LEU A 347 29.492 -0.471 4.318 1.00 0.00 H new ATOM 0 HG LEU A 347 31.468 -0.381 6.496 1.00 0.00 H new ATOM 0 HD11 LEU A 347 32.767 -2.354 5.746 1.00 0.00 H new ATOM 0 HD12 LEU A 347 31.187 -2.841 6.403 1.00 0.00 H new ATOM 0 HD13 LEU A 347 31.445 -2.805 4.643 1.00 0.00 H new ATOM 0 HD21 LEU A 347 33.008 -0.169 4.563 1.00 0.00 H new ATOM 0 HD22 LEU A 347 31.685 -0.617 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 347 31.601 0.905 4.379 1.00 0.00 H new ATOM 183 N PHE A 348 29.776 0.297 8.663 1.00 0.00 N ATOM 184 CA PHE A 348 29.965 -0.150 10.037 1.00 0.00 C ATOM 185 C PHE A 348 29.444 0.903 11.004 1.00 0.00 C ATOM 186 O PHE A 348 28.921 0.580 12.070 1.00 0.00 O ATOM 187 CB PHE A 348 31.454 -0.394 10.299 1.00 0.00 C ATOM 188 CG PHE A 348 32.197 0.923 10.237 1.00 0.00 C ATOM 189 CD1 PHE A 348 32.310 1.607 9.021 1.00 0.00 C ATOM 190 CD2 PHE A 348 32.766 1.462 11.397 1.00 0.00 C ATOM 191 CE1 PHE A 348 32.989 2.829 8.964 1.00 0.00 C ATOM 192 CE2 PHE A 348 33.447 2.684 11.342 1.00 0.00 C ATOM 193 CZ PHE A 348 33.559 3.368 10.124 1.00 0.00 C ATOM 0 H PHE A 348 30.123 1.238 8.476 1.00 0.00 H new ATOM 0 HA PHE A 348 29.412 -1.077 10.188 1.00 0.00 H new ATOM 0 HB2 PHE A 348 31.592 -0.856 11.276 1.00 0.00 H new ATOM 0 HB3 PHE A 348 31.856 -1.086 9.559 1.00 0.00 H new ATOM 0 HD1 PHE A 348 31.872 1.191 8.126 1.00 0.00 H new ATOM 0 HD2 PHE A 348 32.680 0.935 12.335 1.00 0.00 H new ATOM 0 HE1 PHE A 348 33.074 3.357 8.025 1.00 0.00 H new ATOM 0 HE2 PHE A 348 33.886 3.099 12.237 1.00 0.00 H new ATOM 0 HZ PHE A 348 34.085 4.310 10.080 1.00 0.00 H new ATOM 203 N HIS A 349 29.588 2.165 10.619 1.00 0.00 N ATOM 204 CA HIS A 349 29.128 3.264 11.453 1.00 0.00 C ATOM 205 C HIS A 349 27.737 2.961 12.004 1.00 0.00 C ATOM 206 O HIS A 349 27.418 3.317 13.137 1.00 0.00 O ATOM 207 CB HIS A 349 29.110 4.560 10.638 1.00 0.00 C ATOM 208 CG HIS A 349 27.931 4.564 9.705 1.00 0.00 C ATOM 209 ND1 HIS A 349 26.778 5.286 9.969 1.00 0.00 N ATOM 210 CD2 HIS A 349 27.719 3.950 8.495 1.00 0.00 C ATOM 211 CE1 HIS A 349 25.932 5.092 8.942 1.00 0.00 C ATOM 212 NE2 HIS A 349 26.456 4.285 8.015 1.00 0.00 N ATOM 0 H HIS A 349 30.018 2.450 9.739 1.00 0.00 H new ATOM 0 HA HIS A 349 29.812 3.385 12.293 1.00 0.00 H new ATOM 0 HB2 HIS A 349 29.058 5.419 11.307 1.00 0.00 H new ATOM 0 HB3 HIS A 349 30.035 4.654 10.069 1.00 0.00 H new ATOM 0 HD2 HIS A 349 28.425 3.305 7.992 1.00 0.00 H new ATOM 0 HE1 HIS A 349 24.949 5.534 8.875 1.00 0.00 H new ATOM 0 HE2 HIS A 349 26.024 3.980 7.143 1.00 0.00 H new ATOM 220 N LEU A 350 26.919 2.288 11.197 1.00 0.00 N ATOM 221 CA LEU A 350 25.574 1.925 11.613 1.00 0.00 C ATOM 222 C LEU A 350 25.567 1.471 13.068 1.00 0.00 C ATOM 223 O LEU A 350 24.676 1.822 13.824 1.00 0.00 O ATOM 224 CB LEU A 350 25.014 0.790 10.736 1.00 0.00 C ATOM 225 CG LEU A 350 26.100 0.215 9.816 1.00 0.00 C ATOM 226 CD1 LEU A 350 25.648 -1.153 9.302 1.00 0.00 C ATOM 227 CD2 LEU A 350 26.315 1.152 8.626 1.00 0.00 C ATOM 0 H LEU A 350 27.167 1.986 10.255 1.00 0.00 H new ATOM 0 HA LEU A 350 24.947 2.810 11.502 1.00 0.00 H new ATOM 0 HB2 LEU A 350 24.615 -0.001 11.371 1.00 0.00 H new ATOM 0 HB3 LEU A 350 24.186 1.165 10.135 1.00 0.00 H new ATOM 0 HG LEU A 350 27.032 0.115 10.372 1.00 0.00 H new ATOM 0 HD11 LEU A 350 26.415 -1.567 8.648 1.00 0.00 H new ATOM 0 HD12 LEU A 350 25.489 -1.825 10.146 1.00 0.00 H new ATOM 0 HD13 LEU A 350 24.717 -1.043 8.746 1.00 0.00 H new ATOM 0 HD21 LEU A 350 27.086 0.742 7.974 1.00 0.00 H new ATOM 0 HD22 LEU A 350 25.384 1.251 8.068 1.00 0.00 H new ATOM 0 HD23 LEU A 350 26.628 2.132 8.986 1.00 0.00 H new ATOM 239 N SER A 351 26.561 0.677 13.445 1.00 0.00 N ATOM 240 CA SER A 351 26.647 0.164 14.811 1.00 0.00 C ATOM 241 C SER A 351 26.689 1.293 15.845 1.00 0.00 C ATOM 242 O SER A 351 27.725 1.530 16.467 1.00 0.00 O ATOM 243 CB SER A 351 27.898 -0.702 14.957 1.00 0.00 C ATOM 244 OG SER A 351 28.264 -0.773 16.328 1.00 0.00 O ATOM 0 H SER A 351 27.316 0.374 12.830 1.00 0.00 H new ATOM 0 HA SER A 351 25.752 -0.429 14.997 1.00 0.00 H new ATOM 0 HB2 SER A 351 27.709 -1.702 14.567 1.00 0.00 H new ATOM 0 HB3 SER A 351 28.716 -0.281 14.372 1.00 0.00 H new ATOM 0 HG SER A 351 28.568 0.108 16.632 1.00 0.00 H new ATOM 250 N GLY A 352 25.565 1.988 16.031 1.00 0.00 N ATOM 251 CA GLY A 352 25.507 3.079 16.995 1.00 0.00 C ATOM 252 C GLY A 352 24.722 4.231 16.403 1.00 0.00 C ATOM 253 O GLY A 352 23.963 4.912 17.090 1.00 0.00 O ATOM 0 H GLY A 352 24.693 1.815 15.531 1.00 0.00 H new ATOM 0 HA2 GLY A 352 25.036 2.739 17.917 1.00 0.00 H new ATOM 0 HA3 GLY A 352 26.515 3.405 17.253 1.00 0.00 H new ATOM 257 N ILE A 353 24.905 4.418 15.107 1.00 0.00 N ATOM 258 CA ILE A 353 24.213 5.463 14.381 1.00 0.00 C ATOM 259 C ILE A 353 22.924 4.898 13.795 1.00 0.00 C ATOM 260 O ILE A 353 21.994 5.631 13.470 1.00 0.00 O ATOM 261 CB ILE A 353 25.118 5.975 13.264 1.00 0.00 C ATOM 262 CG1 ILE A 353 26.182 6.896 13.863 1.00 0.00 C ATOM 263 CG2 ILE A 353 24.294 6.749 12.237 1.00 0.00 C ATOM 264 CD1 ILE A 353 27.519 6.658 13.162 1.00 0.00 C ATOM 0 H ILE A 353 25.533 3.854 14.534 1.00 0.00 H new ATOM 0 HA ILE A 353 23.968 6.287 15.051 1.00 0.00 H new ATOM 0 HB ILE A 353 25.596 5.129 12.770 1.00 0.00 H new ATOM 0 HG12 ILE A 353 25.881 7.938 13.750 1.00 0.00 H new ATOM 0 HG13 ILE A 353 26.281 6.707 14.932 1.00 0.00 H new ATOM 0 HG21 ILE A 353 24.948 7.111 11.444 1.00 0.00 H new ATOM 0 HG22 ILE A 353 23.535 6.093 11.811 1.00 0.00 H new ATOM 0 HG23 ILE A 353 23.810 7.596 12.723 1.00 0.00 H new ATOM 0 HD11 ILE A 353 28.276 7.315 13.590 1.00 0.00 H new ATOM 0 HD12 ILE A 353 27.821 5.620 13.298 1.00 0.00 H new ATOM 0 HD13 ILE A 353 27.415 6.870 12.098 1.00 0.00 H new ATOM 276 N MET A 354 22.890 3.574 13.675 1.00 0.00 N ATOM 277 CA MET A 354 21.729 2.882 13.132 1.00 0.00 C ATOM 278 C MET A 354 20.577 2.899 14.130 1.00 0.00 C ATOM 279 O MET A 354 19.408 2.983 13.752 1.00 0.00 O ATOM 280 CB MET A 354 22.084 1.432 12.815 1.00 0.00 C ATOM 281 CG MET A 354 22.276 0.660 14.119 1.00 0.00 C ATOM 282 SD MET A 354 23.383 -0.742 13.830 1.00 0.00 S ATOM 283 CE MET A 354 22.306 -2.026 14.513 1.00 0.00 C ATOM 0 H MET A 354 23.656 2.959 13.948 1.00 0.00 H new ATOM 0 HA MET A 354 21.425 3.397 12.221 1.00 0.00 H new ATOM 0 HB2 MET A 354 21.293 0.974 12.221 1.00 0.00 H new ATOM 0 HB3 MET A 354 22.995 1.391 12.218 1.00 0.00 H new ATOM 0 HG2 MET A 354 22.693 1.315 14.884 1.00 0.00 H new ATOM 0 HG3 MET A 354 21.314 0.307 14.491 1.00 0.00 H new ATOM 0 HE1 MET A 354 22.800 -2.994 14.436 1.00 0.00 H new ATOM 0 HE2 MET A 354 22.098 -1.807 15.560 1.00 0.00 H new ATOM 0 HE3 MET A 354 21.370 -2.051 13.955 1.00 0.00 H new ATOM 293 N ALA A 355 20.926 2.804 15.407 1.00 0.00 N ATOM 294 CA ALA A 355 19.937 2.793 16.474 1.00 0.00 C ATOM 295 C ALA A 355 19.279 4.154 16.606 1.00 0.00 C ATOM 296 O ALA A 355 18.299 4.310 17.334 1.00 0.00 O ATOM 297 CB ALA A 355 20.606 2.417 17.796 1.00 0.00 C ATOM 0 H ALA A 355 21.891 2.733 15.728 1.00 0.00 H new ATOM 0 HA ALA A 355 19.172 2.056 16.230 1.00 0.00 H new ATOM 0 HB1 ALA A 355 19.861 2.410 18.592 1.00 0.00 H new ATOM 0 HB2 ALA A 355 21.053 1.427 17.709 1.00 0.00 H new ATOM 0 HB3 ALA A 355 21.382 3.146 18.031 1.00 0.00 H new ATOM 303 N LEU A 356 19.820 5.135 15.890 1.00 0.00 N ATOM 304 CA LEU A 356 19.269 6.478 15.927 1.00 0.00 C ATOM 305 C LEU A 356 19.077 6.997 14.513 1.00 0.00 C ATOM 306 O LEU A 356 18.511 8.072 14.320 1.00 0.00 O ATOM 307 CB LEU A 356 20.176 7.426 16.725 1.00 0.00 C ATOM 308 CG LEU A 356 21.607 7.381 16.187 1.00 0.00 C ATOM 309 CD1 LEU A 356 21.852 8.583 15.270 1.00 0.00 C ATOM 310 CD2 LEU A 356 22.585 7.435 17.363 1.00 0.00 C ATOM 0 H LEU A 356 20.632 5.023 15.283 1.00 0.00 H new ATOM 0 HA LEU A 356 18.302 6.439 16.428 1.00 0.00 H new ATOM 0 HB2 LEU A 356 19.791 8.444 16.664 1.00 0.00 H new ATOM 0 HB3 LEU A 356 20.169 7.145 17.778 1.00 0.00 H new ATOM 0 HG LEU A 356 21.755 6.461 15.622 1.00 0.00 H new ATOM 0 HD11 LEU A 356 22.872 8.548 14.889 1.00 0.00 H new ATOM 0 HD12 LEU A 356 21.151 8.553 14.435 1.00 0.00 H new ATOM 0 HD13 LEU A 356 21.707 9.505 15.832 1.00 0.00 H new ATOM 0 HD21 LEU A 356 23.608 7.403 16.987 1.00 0.00 H new ATOM 0 HD22 LEU A 356 22.432 8.359 17.921 1.00 0.00 H new ATOM 0 HD23 LEU A 356 22.413 6.582 18.019 1.00 0.00 H new ATOM 322 N ILE A 357 19.542 6.224 13.526 1.00 0.00 N ATOM 323 CA ILE A 357 19.388 6.631 12.130 1.00 0.00 C ATOM 324 C ILE A 357 18.017 7.265 11.935 1.00 0.00 C ATOM 325 O ILE A 357 17.871 8.263 11.231 1.00 0.00 O ATOM 326 CB ILE A 357 19.542 5.403 11.197 1.00 0.00 C ATOM 327 CG1 ILE A 357 20.897 5.443 10.471 1.00 0.00 C ATOM 328 CG2 ILE A 357 18.418 5.343 10.148 1.00 0.00 C ATOM 329 CD1 ILE A 357 21.031 6.724 9.643 1.00 0.00 C ATOM 0 H ILE A 357 20.018 5.332 13.665 1.00 0.00 H new ATOM 0 HA ILE A 357 20.161 7.358 11.880 1.00 0.00 H new ATOM 0 HB ILE A 357 19.484 4.515 11.826 1.00 0.00 H new ATOM 0 HG12 ILE A 357 21.707 5.388 11.199 1.00 0.00 H new ATOM 0 HG13 ILE A 357 20.993 4.573 9.822 1.00 0.00 H new ATOM 0 HG21 ILE A 357 18.560 4.469 9.512 1.00 0.00 H new ATOM 0 HG22 ILE A 357 17.454 5.273 10.651 1.00 0.00 H new ATOM 0 HG23 ILE A 357 18.443 6.245 9.536 1.00 0.00 H new ATOM 0 HD11 ILE A 357 21.997 6.731 9.138 1.00 0.00 H new ATOM 0 HD12 ILE A 357 20.233 6.763 8.901 1.00 0.00 H new ATOM 0 HD13 ILE A 357 20.958 7.591 10.300 1.00 0.00 H new ATOM 341 N ALA A 358 17.015 6.664 12.565 1.00 0.00 N ATOM 342 CA ALA A 358 15.649 7.165 12.462 1.00 0.00 C ATOM 343 C ALA A 358 15.358 8.174 13.569 1.00 0.00 C ATOM 344 O ALA A 358 14.469 9.015 13.437 1.00 0.00 O ATOM 345 CB ALA A 358 14.660 6.003 12.554 1.00 0.00 C ATOM 0 H ALA A 358 17.121 5.834 13.149 1.00 0.00 H new ATOM 0 HA ALA A 358 15.538 7.663 11.499 1.00 0.00 H new ATOM 0 HB1 ALA A 358 13.642 6.385 12.476 1.00 0.00 H new ATOM 0 HB2 ALA A 358 14.847 5.301 11.742 1.00 0.00 H new ATOM 0 HB3 ALA A 358 14.785 5.494 13.510 1.00 0.00 H new ATOM 351 N SER A 359 16.110 8.081 14.660 1.00 0.00 N ATOM 352 CA SER A 359 15.922 8.989 15.786 1.00 0.00 C ATOM 353 C SER A 359 16.824 10.213 15.654 1.00 0.00 C ATOM 354 O SER A 359 16.847 11.074 16.533 1.00 0.00 O ATOM 355 CB SER A 359 16.234 8.264 17.095 1.00 0.00 C ATOM 356 OG SER A 359 15.321 8.692 18.097 1.00 0.00 O ATOM 0 H SER A 359 16.850 7.391 14.789 1.00 0.00 H new ATOM 0 HA SER A 359 14.884 9.320 15.788 1.00 0.00 H new ATOM 0 HB2 SER A 359 16.158 7.186 16.954 1.00 0.00 H new ATOM 0 HB3 SER A 359 17.258 8.474 17.406 1.00 0.00 H new ATOM 0 HG SER A 359 15.517 8.228 18.938 1.00 0.00 H new ATOM 362 N GLY A 360 17.571 10.280 14.557 1.00 0.00 N ATOM 363 CA GLY A 360 18.475 11.402 14.329 1.00 0.00 C ATOM 364 C GLY A 360 18.414 11.878 12.883 1.00 0.00 C ATOM 365 O GLY A 360 19.445 12.040 12.231 1.00 0.00 O ATOM 0 H GLY A 360 17.569 9.577 13.818 1.00 0.00 H new ATOM 0 HA2 GLY A 360 18.213 12.224 14.996 1.00 0.00 H new ATOM 0 HA3 GLY A 360 19.495 11.105 14.574 1.00 0.00 H new ATOM 369 N VAL A 361 17.202 12.105 12.388 1.00 0.00 N ATOM 370 CA VAL A 361 17.025 12.568 11.018 1.00 0.00 C ATOM 371 C VAL A 361 15.571 12.946 10.760 1.00 0.00 C ATOM 372 O VAL A 361 15.290 13.976 10.147 1.00 0.00 O ATOM 373 CB VAL A 361 17.462 11.477 10.036 1.00 0.00 C ATOM 374 CG1 VAL A 361 16.420 10.356 10.005 1.00 0.00 C ATOM 375 CG2 VAL A 361 17.602 12.080 8.636 1.00 0.00 C ATOM 0 H VAL A 361 16.335 11.977 12.910 1.00 0.00 H new ATOM 0 HA VAL A 361 17.644 13.453 10.871 1.00 0.00 H new ATOM 0 HB VAL A 361 18.420 11.067 10.358 1.00 0.00 H new ATOM 0 HG11 VAL A 361 16.737 9.584 9.304 1.00 0.00 H new ATOM 0 HG12 VAL A 361 16.320 9.924 11.001 1.00 0.00 H new ATOM 0 HG13 VAL A 361 15.459 10.761 9.688 1.00 0.00 H new ATOM 0 HG21 VAL A 361 17.913 11.305 7.935 1.00 0.00 H new ATOM 0 HG22 VAL A 361 16.644 12.492 8.320 1.00 0.00 H new ATOM 0 HG23 VAL A 361 18.349 12.873 8.655 1.00 0.00 H new ATOM 385 N VAL A 362 14.653 12.108 11.235 1.00 0.00 N ATOM 386 CA VAL A 362 13.226 12.359 11.053 1.00 0.00 C ATOM 387 C VAL A 362 12.892 12.526 9.573 1.00 0.00 C ATOM 388 O VAL A 362 13.754 12.864 8.763 1.00 0.00 O ATOM 389 CB VAL A 362 12.816 13.618 11.823 1.00 0.00 C ATOM 390 CG1 VAL A 362 11.419 14.060 11.381 1.00 0.00 C ATOM 391 CG2 VAL A 362 12.801 13.312 13.323 1.00 0.00 C ATOM 0 H VAL A 362 14.870 11.253 11.747 1.00 0.00 H new ATOM 0 HA VAL A 362 12.673 11.503 11.439 1.00 0.00 H new ATOM 0 HB VAL A 362 13.529 14.416 11.618 1.00 0.00 H new ATOM 0 HG11 VAL A 362 11.130 14.956 11.931 1.00 0.00 H new ATOM 0 HG12 VAL A 362 11.427 14.276 10.313 1.00 0.00 H new ATOM 0 HG13 VAL A 362 10.704 13.263 11.585 1.00 0.00 H new ATOM 0 HG21 VAL A 362 12.510 14.206 13.874 1.00 0.00 H new ATOM 0 HG22 VAL A 362 12.087 12.513 13.524 1.00 0.00 H new ATOM 0 HG23 VAL A 362 13.796 12.998 13.640 1.00 0.00 H new ATOM 401 N MET A 363 11.632 12.283 9.225 1.00 0.00 N ATOM 402 CA MET A 363 11.196 12.408 7.839 1.00 0.00 C ATOM 403 C MET A 363 9.714 12.743 7.769 1.00 0.00 C ATOM 404 O MET A 363 9.336 13.893 7.543 1.00 0.00 O ATOM 405 CB MET A 363 11.444 11.101 7.088 1.00 0.00 C ATOM 406 CG MET A 363 11.737 9.982 8.090 1.00 0.00 C ATOM 407 SD MET A 363 11.707 8.387 7.236 1.00 0.00 S ATOM 408 CE MET A 363 12.673 7.461 8.454 1.00 0.00 C ATOM 0 H MET A 363 10.901 12.001 9.878 1.00 0.00 H new ATOM 0 HA MET A 363 11.769 13.213 7.378 1.00 0.00 H new ATOM 0 HB2 MET A 363 10.572 10.845 6.486 1.00 0.00 H new ATOM 0 HB3 MET A 363 12.283 11.217 6.402 1.00 0.00 H new ATOM 0 HG2 MET A 363 12.711 10.140 8.554 1.00 0.00 H new ATOM 0 HG3 MET A 363 10.997 9.992 8.890 1.00 0.00 H new ATOM 0 HE1 MET A 363 12.781 6.428 8.123 1.00 0.00 H new ATOM 0 HE2 MET A 363 13.659 7.914 8.557 1.00 0.00 H new ATOM 0 HE3 MET A 363 12.162 7.482 9.416 1.00 0.00 H new ATOM 418 N ARG A 364 8.878 11.726 7.960 1.00 0.00 N ATOM 419 CA ARG A 364 7.437 11.916 7.912 1.00 0.00 C ATOM 420 C ARG A 364 6.762 11.178 9.062 1.00 0.00 C ATOM 421 O ARG A 364 6.099 10.160 8.862 1.00 0.00 O ATOM 422 CB ARG A 364 6.886 11.412 6.576 1.00 0.00 C ATOM 423 CG ARG A 364 5.524 12.055 6.308 1.00 0.00 C ATOM 424 CD ARG A 364 5.700 13.252 5.373 1.00 0.00 C ATOM 425 NE ARG A 364 5.836 12.799 3.994 1.00 0.00 N ATOM 426 CZ ARG A 364 6.320 13.602 3.051 1.00 0.00 C ATOM 427 NH1 ARG A 364 6.678 14.820 3.352 1.00 0.00 N ATOM 428 NH2 ARG A 364 6.437 13.171 1.825 1.00 0.00 N ATOM 0 H ARG A 364 9.174 10.768 8.148 1.00 0.00 H new ATOM 0 HA ARG A 364 7.225 12.981 8.008 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.579 11.655 5.770 1.00 0.00 H new ATOM 0 HB3 ARG A 364 6.789 10.327 6.597 1.00 0.00 H new ATOM 0 HG2 ARG A 364 4.848 11.327 5.860 1.00 0.00 H new ATOM 0 HG3 ARG A 364 5.071 12.376 7.246 1.00 0.00 H new ATOM 0 HD2 ARG A 364 4.843 13.920 5.461 1.00 0.00 H new ATOM 0 HD3 ARG A 364 6.581 13.823 5.664 1.00 0.00 H new ATOM 0 HE ARG A 364 5.555 11.850 3.748 1.00 0.00 H new ATOM 0 HH11 ARG A 364 6.587 15.156 4.311 1.00 0.00 H new ATOM 0 HH12 ARG A 364 7.049 15.436 2.629 1.00 0.00 H new ATOM 0 HH21 ARG A 364 6.157 12.219 1.590 1.00 0.00 H new ATOM 0 HH22 ARG A 364 6.808 13.787 1.101 1.00 0.00 H new ATOM 442 N PRO A 365 6.928 11.676 10.254 1.00 0.00 N ATOM 443 CA PRO A 365 6.341 11.076 11.483 1.00 0.00 C ATOM 444 C PRO A 365 4.914 11.551 11.735 1.00 0.00 C ATOM 445 O PRO A 365 4.136 10.880 12.415 1.00 0.00 O ATOM 446 CB PRO A 365 7.279 11.579 12.574 1.00 0.00 C ATOM 447 CG PRO A 365 7.722 12.925 12.097 1.00 0.00 C ATOM 448 CD PRO A 365 7.708 12.882 10.569 1.00 0.00 C ATOM 0 HA PRO A 365 6.264 9.990 11.426 1.00 0.00 H new ATOM 0 HB2 PRO A 365 6.769 11.647 13.535 1.00 0.00 H new ATOM 0 HB3 PRO A 365 8.127 10.907 12.709 1.00 0.00 H new ATOM 0 HG2 PRO A 365 7.056 13.704 12.467 1.00 0.00 H new ATOM 0 HG3 PRO A 365 8.721 13.157 12.468 1.00 0.00 H new ATOM 0 HD2 PRO A 365 7.248 13.776 10.149 1.00 0.00 H new ATOM 0 HD3 PRO A 365 8.717 12.822 10.162 1.00 0.00 H new ATOM 456 N LYS A 366 4.580 12.713 11.188 1.00 0.00 N ATOM 457 CA LYS A 366 3.248 13.275 11.362 1.00 0.00 C ATOM 458 C LYS A 366 2.914 13.411 12.845 1.00 0.00 C ATOM 459 O LYS A 366 1.771 13.679 13.212 1.00 0.00 O ATOM 460 CB LYS A 366 2.207 12.382 10.683 1.00 0.00 C ATOM 461 CG LYS A 366 2.510 12.284 9.184 1.00 0.00 C ATOM 462 CD LYS A 366 3.066 10.893 8.857 1.00 0.00 C ATOM 463 CE LYS A 366 1.978 9.837 9.056 1.00 0.00 C ATOM 464 NZ LYS A 366 2.435 8.836 10.062 1.00 0.00 N ATOM 0 H LYS A 366 5.210 13.282 10.623 1.00 0.00 H new ATOM 0 HA LYS A 366 3.230 14.264 10.903 1.00 0.00 H new ATOM 0 HB2 LYS A 366 2.218 11.389 11.132 1.00 0.00 H new ATOM 0 HB3 LYS A 366 1.208 12.790 10.836 1.00 0.00 H new ATOM 0 HG2 LYS A 366 1.603 12.468 8.607 1.00 0.00 H new ATOM 0 HG3 LYS A 366 3.231 13.050 8.898 1.00 0.00 H new ATOM 0 HD2 LYS A 366 3.425 10.868 7.828 1.00 0.00 H new ATOM 0 HD3 LYS A 366 3.920 10.673 9.498 1.00 0.00 H new ATOM 0 HE2 LYS A 366 1.055 10.309 9.391 1.00 0.00 H new ATOM 0 HE3 LYS A 366 1.758 9.343 8.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 366 1.628 8.252 10.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 366 3.165 8.228 9.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 366 2.830 9.329 10.888 1.00 0.00 H new ATOM 478 N LYS A 367 3.921 13.223 13.692 1.00 0.00 N ATOM 479 CA LYS A 367 3.724 13.327 15.133 1.00 0.00 C ATOM 480 C LYS A 367 2.575 12.432 15.585 1.00 0.00 C ATOM 481 O LYS A 367 2.796 11.298 16.012 1.00 0.00 O ATOM 482 CB LYS A 367 3.424 14.778 15.516 1.00 0.00 C ATOM 483 CG LYS A 367 4.737 15.538 15.715 1.00 0.00 C ATOM 484 CD LYS A 367 5.183 15.412 17.172 1.00 0.00 C ATOM 485 CE LYS A 367 6.687 15.672 17.271 1.00 0.00 C ATOM 486 NZ LYS A 367 7.092 15.706 18.704 1.00 0.00 N ATOM 0 H LYS A 367 4.875 12.999 13.408 1.00 0.00 H new ATOM 0 HA LYS A 367 4.638 13.001 15.629 1.00 0.00 H new ATOM 0 HB2 LYS A 367 2.830 15.255 14.736 1.00 0.00 H new ATOM 0 HB3 LYS A 367 2.832 14.808 16.431 1.00 0.00 H new ATOM 0 HG2 LYS A 367 5.505 15.138 15.053 1.00 0.00 H new ATOM 0 HG3 LYS A 367 4.605 16.588 15.453 1.00 0.00 H new ATOM 0 HD2 LYS A 367 4.639 16.124 17.793 1.00 0.00 H new ATOM 0 HD3 LYS A 367 4.950 14.416 17.550 1.00 0.00 H new ATOM 0 HE2 LYS A 367 7.237 14.892 16.745 1.00 0.00 H new ATOM 0 HE3 LYS A 367 6.936 16.618 16.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 367 8.115 15.883 18.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 367 6.576 16.466 19.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 367 6.868 14.793 19.150 1.00 0.00 H new HETATM 500 N NH2 A 368 1.350 12.878 15.518 1.00 0.00 N TER 503 NH2 A 368