USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 hydrogens (0 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00931) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.521 X(o=-0.52,f=-0.63) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= -0.897 (180deg=-1.05) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.895 13.730 -1.732 1.00 0.00 N ATOM 2 CA LYS A 1 -1.699 12.667 -0.761 1.00 0.00 C ATOM 3 C LYS A 1 -2.863 11.678 -0.852 1.00 0.00 C ATOM 4 O LYS A 1 -3.784 11.722 -0.039 1.00 0.00 O ATOM 5 CB LYS A 1 -1.495 13.250 0.639 1.00 0.00 C ATOM 6 CG LYS A 1 -0.050 13.713 0.834 1.00 0.00 C ATOM 7 CD LYS A 1 0.001 15.049 1.581 1.00 0.00 C ATOM 8 CE LYS A 1 0.972 16.018 0.905 1.00 0.00 C ATOM 9 NZ LYS A 1 2.363 15.527 1.029 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.105 14.404 -1.673 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.932 13.324 -2.689 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.788 14.224 -1.531 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.789 12.110 -0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.173 14.090 0.790 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.745 12.500 1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.505 12.959 1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.437 13.815 -0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.995 15.490 1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.309 14.881 2.613 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.711 16.128 -0.148 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.886 17.005 1.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.016 16.228 0.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.591 15.380 2.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.461 14.628 0.516 1.00 0.00 H new ATOM 19 N SER A 2 -2.783 10.808 -1.849 1.00 0.00 N ATOM 20 CA SER A 2 -3.817 9.810 -2.056 1.00 0.00 C ATOM 21 C SER A 2 -3.633 8.652 -1.073 1.00 0.00 C ATOM 22 O SER A 2 -3.103 7.603 -1.437 1.00 0.00 O ATOM 23 CB SER A 2 -3.802 9.292 -3.496 1.00 0.00 C ATOM 24 OG SER A 2 -4.421 10.205 -4.399 1.00 0.00 O ATOM 0 H SER A 2 -2.017 10.774 -2.522 1.00 0.00 H new ATOM 0 HA SER A 2 -4.785 10.279 -1.877 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.772 9.116 -3.807 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.317 8.332 -3.541 1.00 0.00 H new ATOM 0 HG SER A 2 -4.389 9.839 -5.307 1.00 0.00 H new ATOM 29 N SER A 3 -4.080 8.882 0.153 1.00 0.00 N ATOM 30 CA SER A 3 -3.970 7.872 1.191 1.00 0.00 C ATOM 31 C SER A 3 -5.316 7.170 1.383 1.00 0.00 C ATOM 32 O SER A 3 -6.360 7.819 1.403 1.00 0.00 O ATOM 33 CB SER A 3 -3.499 8.486 2.511 1.00 0.00 C ATOM 34 OG SER A 3 -2.309 7.868 2.993 1.00 0.00 O ATOM 0 H SER A 3 -4.519 9.753 0.450 1.00 0.00 H new ATOM 0 HA SER A 3 -3.226 7.140 0.877 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.323 9.553 2.372 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.287 8.388 3.258 1.00 0.00 H new ATOM 0 HG SER A 3 -2.040 8.289 3.836 1.00 0.00 H new ATOM 39 N ALA A 4 -5.248 5.853 1.517 1.00 0.00 N ATOM 40 CA ALA A 4 -6.448 5.057 1.706 1.00 0.00 C ATOM 41 C ALA A 4 -6.504 4.562 3.153 1.00 0.00 C ATOM 42 O ALA A 4 -5.477 4.485 3.826 1.00 0.00 O ATOM 43 CB ALA A 4 -6.463 3.909 0.695 1.00 0.00 C ATOM 0 H ALA A 4 -4.380 5.318 1.498 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.340 5.658 1.529 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.363 3.311 0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.452 4.315 -0.317 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.584 3.282 0.844 1.00 0.00 H new ATOM 49 N TYR A 5 -7.713 4.239 3.587 1.00 0.00 N ATOM 50 CA TYR A 5 -7.916 3.753 4.942 1.00 0.00 C ATOM 51 C TYR A 5 -8.633 2.401 4.939 1.00 0.00 C ATOM 52 O TYR A 5 -9.853 2.342 5.084 1.00 0.00 O ATOM 53 CB TYR A 5 -8.807 4.788 5.632 1.00 0.00 C ATOM 54 CG TYR A 5 -8.035 5.922 6.309 1.00 0.00 C ATOM 55 CD1 TYR A 5 -7.213 6.739 5.561 1.00 0.00 C ATOM 56 CD2 TYR A 5 -8.160 6.127 7.668 1.00 0.00 C ATOM 57 CE1 TYR A 5 -6.486 7.807 6.198 1.00 0.00 C ATOM 58 CE2 TYR A 5 -7.433 7.194 8.306 1.00 0.00 C ATOM 59 CZ TYR A 5 -6.632 7.981 7.539 1.00 0.00 C ATOM 60 OH TYR A 5 -5.946 8.989 8.141 1.00 0.00 O ATOM 0 H TYR A 5 -8.562 4.304 3.025 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.960 3.619 5.449 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -9.488 5.215 4.895 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -9.421 4.284 6.379 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.114 6.578 4.498 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.803 5.487 8.253 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.840 8.455 5.624 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.522 7.365 9.369 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.148 8.995 9.100 1.00 0.00 H new ATOM 69 N SER A 6 -7.844 1.350 4.769 1.00 0.00 N ATOM 70 CA SER A 6 -8.390 0.003 4.744 1.00 0.00 C ATOM 71 C SER A 6 -7.258 -1.015 4.590 1.00 0.00 C ATOM 72 O SER A 6 -6.108 -0.642 4.362 1.00 0.00 O ATOM 73 CB SER A 6 -9.407 -0.159 3.613 1.00 0.00 C ATOM 74 OG SER A 6 -10.302 -1.242 3.851 1.00 0.00 O ATOM 0 H SER A 6 -6.833 1.403 4.647 1.00 0.00 H new ATOM 0 HA SER A 6 -8.906 -0.175 5.687 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.976 0.764 3.502 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.881 -0.324 2.673 1.00 0.00 H new ATOM 0 HG SER A 6 -10.937 -1.311 3.107 1.00 0.00 H new ATOM 79 N LEU A 7 -7.623 -2.282 4.722 1.00 0.00 N ATOM 80 CA LEU A 7 -6.653 -3.357 4.601 1.00 0.00 C ATOM 81 C LEU A 7 -6.448 -3.688 3.122 1.00 0.00 C ATOM 82 O LEU A 7 -5.349 -3.530 2.592 1.00 0.00 O ATOM 83 CB LEU A 7 -7.077 -4.559 5.447 1.00 0.00 C ATOM 84 CG LEU A 7 -7.392 -4.268 6.916 1.00 0.00 C ATOM 85 CD1 LEU A 7 -7.964 -5.506 7.609 1.00 0.00 C ATOM 86 CD2 LEU A 7 -6.162 -3.720 7.642 1.00 0.00 C ATOM 0 H LEU A 7 -8.577 -2.588 4.912 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.686 -3.044 4.995 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.959 -5.008 4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.283 -5.304 5.407 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.159 -3.495 6.955 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.179 -5.272 8.652 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.883 -5.811 7.108 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.238 -6.318 7.561 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.413 -3.522 8.684 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.356 -4.452 7.596 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.839 -2.795 7.164 1.00 0.00 H new ATOM 97 N GLN A 8 -7.524 -4.142 2.494 1.00 0.00 N ATOM 98 CA GLN A 8 -7.475 -4.497 1.086 1.00 0.00 C ATOM 99 C GLN A 8 -8.880 -4.465 0.482 1.00 0.00 C ATOM 100 O GLN A 8 -9.870 -4.614 1.197 1.00 0.00 O ATOM 101 CB GLN A 8 -6.824 -5.867 0.887 1.00 0.00 C ATOM 102 CG GLN A 8 -7.699 -6.980 1.468 1.00 0.00 C ATOM 103 CD GLN A 8 -7.007 -8.340 1.352 1.00 0.00 C ATOM 104 OE1 GLN A 8 -6.209 -8.731 2.186 1.00 0.00 O ATOM 105 NE2 GLN A 8 -7.356 -9.034 0.273 1.00 0.00 N ATOM 0 H GLN A 8 -8.434 -4.272 2.935 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.860 -3.761 0.568 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -6.661 -6.045 -0.176 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.845 -5.881 1.366 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.917 -6.767 2.515 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.654 -7.008 0.943 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.031 -8.647 -0.386 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.949 -9.954 0.104 1.00 0.00 H new ATOM 112 N MET A 9 -8.922 -4.272 -0.828 1.00 0.00 N ATOM 113 CA MET A 9 -10.190 -4.219 -1.536 1.00 0.00 C ATOM 114 C MET A 9 -10.002 -4.539 -3.021 1.00 0.00 C ATOM 115 O MET A 9 -10.685 -5.406 -3.564 1.00 0.00 O ATOM 116 CB MET A 9 -10.800 -2.823 -1.388 1.00 0.00 C ATOM 117 CG MET A 9 -11.512 -2.677 -0.041 1.00 0.00 C ATOM 118 SD MET A 9 -13.021 -1.746 -0.247 1.00 0.00 S ATOM 119 CE MET A 9 -14.216 -2.979 0.245 1.00 0.00 C ATOM 0 H MET A 9 -8.099 -4.150 -1.418 1.00 0.00 H new ATOM 0 HA MET A 9 -10.858 -4.965 -1.104 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.017 -2.069 -1.474 1.00 0.00 H new ATOM 0 HB3 MET A 9 -11.506 -2.643 -2.198 1.00 0.00 H new ATOM 0 HG2 MET A 9 -11.735 -3.661 0.370 1.00 0.00 H new ATOM 0 HG3 MET A 9 -10.859 -2.174 0.672 1.00 0.00 H new ATOM 0 HE1 MET A 9 -15.220 -2.561 0.175 1.00 0.00 H new ATOM 0 HE2 MET A 9 -14.137 -3.845 -0.412 1.00 0.00 H new ATOM 0 HE3 MET A 9 -14.021 -3.285 1.273 1.00 0.00 H new ATOM 127 N GLY A 10 -9.073 -3.821 -3.636 1.00 0.00 N ATOM 128 CA GLY A 10 -8.788 -4.018 -5.046 1.00 0.00 C ATOM 129 C GLY A 10 -7.958 -5.285 -5.266 1.00 0.00 C ATOM 130 O GLY A 10 -8.502 -6.386 -5.317 1.00 0.00 O ATOM 0 H GLY A 10 -8.509 -3.102 -3.183 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.722 -4.090 -5.603 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.250 -3.154 -5.436 1.00 0.00 H new ATOM 134 N ALA A 11 -6.654 -5.085 -5.391 1.00 0.00 N ATOM 135 CA ALA A 11 -5.744 -6.197 -5.604 1.00 0.00 C ATOM 136 C ALA A 11 -4.346 -5.655 -5.911 1.00 0.00 C ATOM 137 O ALA A 11 -3.359 -6.110 -5.334 1.00 0.00 O ATOM 138 CB ALA A 11 -6.282 -7.091 -6.723 1.00 0.00 C ATOM 0 H ALA A 11 -6.206 -4.169 -5.349 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.670 -6.810 -4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.599 -7.925 -6.882 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.263 -7.474 -6.443 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.368 -6.512 -7.642 1.00 0.00 H new ATOM 144 N THR A 12 -4.306 -4.693 -6.820 1.00 0.00 N ATOM 145 CA THR A 12 -3.046 -4.084 -7.211 1.00 0.00 C ATOM 146 C THR A 12 -2.464 -3.271 -6.054 1.00 0.00 C ATOM 147 O THR A 12 -1.295 -3.428 -5.707 1.00 0.00 O ATOM 148 CB THR A 12 -3.294 -3.254 -8.472 1.00 0.00 C ATOM 149 OG1 THR A 12 -3.677 -4.215 -9.452 1.00 0.00 O ATOM 150 CG2 THR A 12 -2.008 -2.643 -9.033 1.00 0.00 C ATOM 0 H THR A 12 -5.126 -4.320 -7.298 1.00 0.00 H new ATOM 0 HA THR A 12 -2.297 -4.841 -7.444 1.00 0.00 H new ATOM 0 HB THR A 12 -4.007 -2.460 -8.249 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.858 -3.761 -10.302 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.240 -2.064 -9.927 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.559 -1.990 -8.285 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.308 -3.439 -9.287 1.00 0.00 H new ATOM 158 N ALA A 13 -3.307 -2.421 -5.486 1.00 0.00 N ATOM 159 CA ALA A 13 -2.891 -1.584 -4.374 1.00 0.00 C ATOM 160 C ALA A 13 -2.051 -2.415 -3.403 1.00 0.00 C ATOM 161 O ALA A 13 -1.005 -1.963 -2.938 1.00 0.00 O ATOM 162 CB ALA A 13 -4.124 -0.974 -3.705 1.00 0.00 C ATOM 0 H ALA A 13 -4.277 -2.294 -5.776 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.270 -0.760 -4.725 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.812 -0.346 -2.871 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.670 -0.370 -4.430 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.770 -1.771 -3.337 1.00 0.00 H new ATOM 168 N ILE A 14 -2.539 -3.615 -3.124 1.00 0.00 N ATOM 169 CA ILE A 14 -1.845 -4.512 -2.216 1.00 0.00 C ATOM 170 C ILE A 14 -0.342 -4.446 -2.489 1.00 0.00 C ATOM 171 O ILE A 14 0.457 -4.339 -1.560 1.00 0.00 O ATOM 172 CB ILE A 14 -2.426 -5.925 -2.313 1.00 0.00 C ATOM 173 CG1 ILE A 14 -3.891 -5.948 -1.870 1.00 0.00 C ATOM 174 CG2 ILE A 14 -1.574 -6.923 -1.526 1.00 0.00 C ATOM 175 CD1 ILE A 14 -4.603 -7.196 -2.397 1.00 0.00 C ATOM 0 H ILE A 14 -3.407 -3.987 -3.511 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.995 -4.199 -1.183 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.401 -6.233 -3.358 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.946 -5.926 -0.782 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.399 -5.054 -2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.009 -7.919 -1.611 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.561 -6.933 -1.928 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.545 -6.629 -0.477 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.642 -7.188 -2.068 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.567 -7.203 -3.486 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.107 -8.087 -2.012 1.00 0.00 H new ATOM 186 N LYS A 15 -0.001 -4.511 -3.768 1.00 0.00 N ATOM 187 CA LYS A 15 1.393 -4.459 -4.174 1.00 0.00 C ATOM 188 C LYS A 15 1.996 -3.121 -3.743 1.00 0.00 C ATOM 189 O LYS A 15 3.103 -3.079 -3.206 1.00 0.00 O ATOM 190 CB LYS A 15 1.525 -4.739 -5.673 1.00 0.00 C ATOM 191 CG LYS A 15 1.553 -3.435 -6.473 1.00 0.00 C ATOM 192 CD LYS A 15 2.910 -2.740 -6.342 1.00 0.00 C ATOM 193 CE LYS A 15 3.386 -2.207 -7.694 1.00 0.00 C ATOM 194 NZ LYS A 15 4.374 -3.129 -8.296 1.00 0.00 N ATOM 0 H LYS A 15 -0.666 -4.599 -4.536 1.00 0.00 H new ATOM 0 HA LYS A 15 1.965 -5.242 -3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.437 -5.306 -5.862 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.691 -5.357 -6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.347 -3.644 -7.523 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.765 -2.770 -6.120 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.835 -1.919 -5.629 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.644 -3.440 -5.944 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.535 -2.088 -8.365 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.831 -1.220 -7.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.687 -2.752 -9.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.193 -3.222 -7.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.937 -4.062 -8.436 1.00 0.00 H new ATOM 204 N GLN A 16 1.242 -2.060 -3.992 1.00 0.00 N ATOM 205 CA GLN A 16 1.689 -0.724 -3.637 1.00 0.00 C ATOM 206 C GLN A 16 2.084 -0.673 -2.160 1.00 0.00 C ATOM 207 O GLN A 16 2.803 0.231 -1.737 1.00 0.00 O ATOM 208 CB GLN A 16 0.612 0.316 -3.953 1.00 0.00 C ATOM 209 CG GLN A 16 0.761 0.843 -5.381 1.00 0.00 C ATOM 210 CD GLN A 16 -0.106 2.084 -5.601 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.227 2.180 -5.130 1.00 0.00 O ATOM 212 NE2 GLN A 16 0.473 3.026 -6.341 1.00 0.00 N ATOM 0 H GLN A 16 0.324 -2.099 -4.435 1.00 0.00 H new ATOM 0 HA GLN A 16 2.567 -0.483 -4.237 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.375 -0.128 -3.827 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.682 1.143 -3.247 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.806 1.086 -5.576 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.477 0.066 -6.091 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.415 2.882 -6.705 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.025 3.893 -6.544 1.00 0.00 H new ATOM 219 N VAL A 17 1.597 -1.654 -1.416 1.00 0.00 N ATOM 220 CA VAL A 17 1.890 -1.732 0.006 1.00 0.00 C ATOM 221 C VAL A 17 3.398 -1.581 0.220 1.00 0.00 C ATOM 222 O VAL A 17 3.834 -0.778 1.045 1.00 0.00 O ATOM 223 CB VAL A 17 1.332 -3.033 0.586 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.814 -3.245 2.023 1.00 0.00 C ATOM 225 CG2 VAL A 17 -0.195 -3.056 0.510 1.00 0.00 C ATOM 0 H VAL A 17 1.001 -2.402 -1.770 1.00 0.00 H new ATOM 0 HA VAL A 17 1.401 -0.918 0.541 1.00 0.00 H new ATOM 0 HB VAL A 17 1.710 -3.858 -0.018 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.403 -4.177 2.411 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.903 -3.295 2.038 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.480 -2.414 2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.566 -3.991 0.929 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.600 -2.218 1.078 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.509 -2.975 -0.531 1.00 0.00 H new ATOM 235 N LYS A 18 4.153 -2.363 -0.537 1.00 0.00 N ATOM 236 CA LYS A 18 5.602 -2.325 -0.442 1.00 0.00 C ATOM 237 C LYS A 18 6.106 -0.962 -0.922 1.00 0.00 C ATOM 238 O LYS A 18 7.140 -0.482 -0.461 1.00 0.00 O ATOM 239 CB LYS A 18 6.219 -3.508 -1.191 1.00 0.00 C ATOM 240 CG LYS A 18 5.808 -3.499 -2.664 1.00 0.00 C ATOM 241 CD LYS A 18 6.741 -2.609 -3.488 1.00 0.00 C ATOM 242 CE LYS A 18 8.126 -3.244 -3.623 1.00 0.00 C ATOM 243 NZ LYS A 18 8.987 -2.426 -4.508 1.00 0.00 N ATOM 0 H LYS A 18 3.788 -3.027 -1.220 1.00 0.00 H new ATOM 0 HA LYS A 18 5.918 -2.434 0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.305 -3.466 -1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.902 -4.442 -0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.828 -4.515 -3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.783 -3.142 -2.757 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.314 -2.446 -4.477 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.830 -1.632 -3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.588 -3.336 -2.640 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.033 -4.252 -4.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.924 -2.871 -4.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.552 -2.360 -5.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.090 -1.472 -4.107 1.00 0.00 H new ATOM 253 N LYS A 19 5.350 -0.379 -1.840 1.00 0.00 N ATOM 254 CA LYS A 19 5.708 0.919 -2.388 1.00 0.00 C ATOM 255 C LYS A 19 5.653 1.969 -1.276 1.00 0.00 C ATOM 256 O LYS A 19 6.294 3.015 -1.373 1.00 0.00 O ATOM 257 CB LYS A 19 4.828 1.253 -3.593 1.00 0.00 C ATOM 258 CG LYS A 19 4.518 2.751 -3.648 1.00 0.00 C ATOM 259 CD LYS A 19 3.413 3.119 -2.656 1.00 0.00 C ATOM 260 CE LYS A 19 2.071 3.296 -3.370 1.00 0.00 C ATOM 261 NZ LYS A 19 0.963 3.331 -2.389 1.00 0.00 N ATOM 0 H LYS A 19 4.492 -0.780 -2.218 1.00 0.00 H new ATOM 0 HA LYS A 19 6.731 0.905 -2.764 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.331 0.948 -4.511 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.898 0.687 -3.536 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.419 3.321 -3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.212 3.026 -4.657 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.326 2.340 -1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.677 4.041 -2.137 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.080 4.219 -3.950 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.916 2.478 -4.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.054 3.264 -2.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.056 2.531 -1.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.999 4.223 -1.856 1.00 0.00 H new ATOM 271 N LEU A 20 4.881 1.655 -0.247 1.00 0.00 N ATOM 272 CA LEU A 20 4.734 2.558 0.882 1.00 0.00 C ATOM 273 C LEU A 20 5.792 2.227 1.936 1.00 0.00 C ATOM 274 O LEU A 20 6.066 3.036 2.822 1.00 0.00 O ATOM 275 CB LEU A 20 3.301 2.519 1.416 1.00 0.00 C ATOM 276 CG LEU A 20 3.083 1.709 2.696 1.00 0.00 C ATOM 277 CD1 LEU A 20 3.691 2.423 3.906 1.00 0.00 C ATOM 278 CD2 LEU A 20 1.600 1.396 2.902 1.00 0.00 C ATOM 0 H LEU A 20 4.350 0.787 -0.171 1.00 0.00 H new ATOM 0 HA LEU A 20 4.906 3.588 0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.974 3.543 1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.655 2.112 0.638 1.00 0.00 H new ATOM 0 HG LEU A 20 3.601 0.756 2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.522 1.827 4.803 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.762 2.552 3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.222 3.399 4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.474 0.820 3.819 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.039 2.327 2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.229 0.818 2.056 1.00 0.00 H new ATOM 289 N PHE A 21 6.358 1.036 1.807 1.00 0.00 N ATOM 290 CA PHE A 21 7.380 0.587 2.738 1.00 0.00 C ATOM 291 C PHE A 21 8.745 1.176 2.378 1.00 0.00 C ATOM 292 O PHE A 21 9.651 1.207 3.210 1.00 0.00 O ATOM 293 CB PHE A 21 7.449 -0.937 2.625 1.00 0.00 C ATOM 294 CG PHE A 21 6.742 -1.677 3.763 1.00 0.00 C ATOM 295 CD1 PHE A 21 7.412 -1.958 4.912 1.00 0.00 C ATOM 296 CD2 PHE A 21 5.443 -2.055 3.623 1.00 0.00 C ATOM 297 CE1 PHE A 21 6.755 -2.645 5.967 1.00 0.00 C ATOM 298 CE2 PHE A 21 4.787 -2.743 4.679 1.00 0.00 C ATOM 299 CZ PHE A 21 5.456 -3.023 5.828 1.00 0.00 C ATOM 0 H PHE A 21 6.128 0.368 1.071 1.00 0.00 H new ATOM 0 HA PHE A 21 7.130 0.909 3.749 1.00 0.00 H new ATOM 0 HB2 PHE A 21 7.006 -1.241 1.677 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.495 -1.243 2.601 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.444 -1.659 5.022 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.911 -1.832 2.710 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.287 -2.867 6.880 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.756 -3.044 4.568 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.956 -3.545 6.630 1.00 0.00 H new ATOM 308 N LYS A 22 8.850 1.629 1.137 1.00 0.00 N ATOM 309 CA LYS A 22 10.090 2.215 0.657 1.00 0.00 C ATOM 310 C LYS A 22 10.607 3.220 1.688 1.00 0.00 C ATOM 311 O LYS A 22 11.806 3.487 1.752 1.00 0.00 O ATOM 312 CB LYS A 22 9.896 2.811 -0.739 1.00 0.00 C ATOM 313 CG LYS A 22 9.532 4.295 -0.656 1.00 0.00 C ATOM 314 CD LYS A 22 8.193 4.492 0.058 1.00 0.00 C ATOM 315 CE LYS A 22 7.249 5.358 -0.778 1.00 0.00 C ATOM 316 NZ LYS A 22 7.701 6.767 -0.777 1.00 0.00 N ATOM 0 H LYS A 22 8.097 1.602 0.450 1.00 0.00 H new ATOM 0 HA LYS A 22 10.856 1.448 0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.810 2.689 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.109 2.269 -1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.315 4.836 -0.124 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.479 4.717 -1.660 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.732 3.523 0.247 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.359 4.961 1.028 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.212 4.983 -1.801 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.237 5.294 -0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.049 7.341 -1.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.714 7.127 0.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.658 6.825 -1.180 1.00 0.00 H new ATOM 326 N LYS A 23 9.678 3.748 2.470 1.00 0.00 N ATOM 327 CA LYS A 23 10.024 4.718 3.495 1.00 0.00 C ATOM 328 C LYS A 23 10.143 4.006 4.844 1.00 0.00 C ATOM 329 O LYS A 23 10.965 4.382 5.678 1.00 0.00 O ATOM 330 CB LYS A 23 9.025 5.876 3.497 1.00 0.00 C ATOM 331 CG LYS A 23 7.590 5.363 3.629 1.00 0.00 C ATOM 332 CD LYS A 23 6.852 6.085 4.757 1.00 0.00 C ATOM 333 CE LYS A 23 6.338 7.449 4.292 1.00 0.00 C ATOM 334 NZ LYS A 23 7.135 8.538 4.899 1.00 0.00 N ATOM 0 H LYS A 23 8.685 3.522 2.415 1.00 0.00 H new ATOM 0 HA LYS A 23 10.995 5.166 3.283 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.250 6.553 4.321 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.126 6.450 2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.059 5.511 2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.600 4.291 3.824 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.016 5.475 5.098 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.520 6.215 5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.392 7.513 3.205 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.289 7.562 4.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.773 9.457 4.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.062 8.485 5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.131 8.438 4.616 1.00 0.00 H new ATOM 344 N TRP A 24 9.310 2.991 5.017 1.00 0.00 N ATOM 345 CA TRP A 24 9.311 2.223 6.250 1.00 0.00 C ATOM 346 C TRP A 24 10.653 1.495 6.354 1.00 0.00 C ATOM 347 O TRP A 24 10.861 0.476 5.697 1.00 0.00 O ATOM 348 CB TRP A 24 8.111 1.277 6.308 1.00 0.00 C ATOM 349 CG TRP A 24 6.760 1.989 6.403 1.00 0.00 C ATOM 350 CD1 TRP A 24 6.496 3.287 6.201 1.00 0.00 C ATOM 351 CD2 TRP A 24 5.490 1.386 6.732 1.00 0.00 C ATOM 352 NE1 TRP A 24 5.156 3.563 6.376 1.00 0.00 N ATOM 353 CE2 TRP A 24 4.525 2.370 6.709 1.00 0.00 C ATOM 354 CE3 TRP A 24 5.170 0.052 7.039 1.00 0.00 C ATOM 355 CZ2 TRP A 24 3.174 2.126 6.984 1.00 0.00 C ATOM 356 CZ3 TRP A 24 3.816 -0.177 7.311 1.00 0.00 C ATOM 357 CH2 TRP A 24 2.831 0.804 7.293 1.00 0.00 C ATOM 0 H TRP A 24 8.629 2.682 4.323 1.00 0.00 H new ATOM 0 HA TRP A 24 9.205 2.880 7.113 1.00 0.00 H new ATOM 0 HB2 TRP A 24 8.116 0.646 5.419 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.223 0.617 7.168 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.239 4.024 5.935 1.00 0.00 H new ATOM 0 HE1 TRP A 24 4.710 4.475 6.279 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.910 -0.734 7.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.436 2.915 6.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.516 -1.186 7.552 1.00 0.00 H new ATOM 0 HH2 TRP A 24 1.806 0.548 7.516 1.00 0.00 H new ATOM 367 N GLY A 25 11.527 2.047 7.181 1.00 0.00 N ATOM 368 CA GLY A 25 12.843 1.462 7.378 1.00 0.00 C ATOM 369 C GLY A 25 12.737 0.080 8.026 1.00 0.00 C ATOM 370 O GLY A 25 11.652 -0.344 8.419 1.00 0.00 O ATOM 0 H GLY A 25 11.351 2.893 7.723 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.356 1.380 6.420 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.446 2.117 8.007 1.00 0.00 H new ATOM 374 N TRP A 26 13.880 -0.585 8.116 1.00 0.00 N ATOM 375 CA TRP A 26 13.930 -1.910 8.710 1.00 0.00 C ATOM 376 C TRP A 26 15.391 -2.229 9.032 1.00 0.00 C ATOM 377 O TRP A 26 16.008 -1.564 9.863 1.00 0.00 O ATOM 378 CB TRP A 26 13.280 -2.946 7.792 1.00 0.00 C ATOM 379 CG TRP A 26 13.276 -4.367 8.361 1.00 0.00 C ATOM 380 CD1 TRP A 26 13.894 -4.816 9.460 1.00 0.00 C ATOM 381 CD2 TRP A 26 12.591 -5.511 7.811 1.00 0.00 C ATOM 382 NE1 TRP A 26 13.660 -6.162 9.659 1.00 0.00 N ATOM 383 CE2 TRP A 26 12.842 -6.598 8.623 1.00 0.00 C ATOM 384 CE3 TRP A 26 11.786 -5.625 6.664 1.00 0.00 C ATOM 385 CZ2 TRP A 26 12.326 -7.876 8.376 1.00 0.00 C ATOM 386 CZ3 TRP A 26 11.277 -6.909 6.431 1.00 0.00 C ATOM 387 CH2 TRP A 26 11.521 -8.013 7.239 1.00 0.00 C ATOM 0 H TRP A 26 14.778 -0.231 7.787 1.00 0.00 H new ATOM 0 HA TRP A 26 13.355 -1.940 9.636 1.00 0.00 H new ATOM 0 HB2 TRP A 26 12.252 -2.644 7.590 1.00 0.00 H new ATOM 0 HB3 TRP A 26 13.805 -2.950 6.837 1.00 0.00 H new ATOM 0 HD1 TRP A 26 14.500 -4.202 10.110 1.00 0.00 H new ATOM 0 HE1 TRP A 26 14.021 -6.731 10.425 1.00 0.00 H new ATOM 0 HE3 TRP A 26 11.577 -4.788 6.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 12.538 -8.711 9.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 10.651 -7.051 5.562 1.00 0.00 H new ATOM 0 HH2 TRP A 26 11.091 -8.972 6.991 1.00 0.00 H new TER 397 TRP A 26