USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 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 Set 1.1: A 8 GLN : amide:sc= -13.9! C(o=-18!,f=-33!) USER MOD Set 1.2: A 12 THR OG1 : rot -177:sc= -3.69! USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 64:sc= 0.0337 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= -0.2 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.0099) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -16.590 7.362 1.194 1.00 0.00 N ATOM 2 CA LYS A 1 -16.515 7.979 -0.119 1.00 0.00 C ATOM 3 C LYS A 1 -17.785 7.652 -0.906 1.00 0.00 C ATOM 4 O LYS A 1 -18.564 8.547 -1.231 1.00 0.00 O ATOM 5 CB LYS A 1 -15.226 7.563 -0.831 1.00 0.00 C ATOM 6 CG LYS A 1 -15.203 8.085 -2.271 1.00 0.00 C ATOM 7 CD LYS A 1 -13.924 8.877 -2.546 1.00 0.00 C ATOM 8 CE LYS A 1 -12.834 7.974 -3.129 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.961 7.896 -4.602 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.727 7.583 1.731 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.419 7.730 1.703 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.678 6.331 1.089 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.468 9.064 -0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.364 7.949 -0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.141 6.476 -0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.274 7.248 -2.966 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.072 8.719 -2.446 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.138 9.690 -3.240 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.568 9.332 -1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.851 8.362 -2.863 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.911 6.976 -2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.215 7.280 -4.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.892 7.505 -4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.865 8.848 -5.010 1.00 0.00 H new ATOM 19 N SER A 2 -17.955 6.369 -1.188 1.00 0.00 N ATOM 20 CA SER A 2 -19.119 5.914 -1.930 1.00 0.00 C ATOM 21 C SER A 2 -19.040 4.402 -2.150 1.00 0.00 C ATOM 22 O SER A 2 -18.223 3.927 -2.937 1.00 0.00 O ATOM 23 CB SER A 2 -19.235 6.640 -3.271 1.00 0.00 C ATOM 24 OG SER A 2 -20.395 7.464 -3.333 1.00 0.00 O ATOM 0 H SER A 2 -17.307 5.630 -0.916 1.00 0.00 H new ATOM 0 HA SER A 2 -20.010 6.144 -1.345 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.347 7.252 -3.430 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.267 5.908 -4.078 1.00 0.00 H new ATOM 0 HG SER A 2 -20.326 8.176 -2.663 1.00 0.00 H new ATOM 29 N SER A 3 -19.901 3.687 -1.440 1.00 0.00 N ATOM 30 CA SER A 3 -19.939 2.239 -1.549 1.00 0.00 C ATOM 31 C SER A 3 -18.516 1.681 -1.606 1.00 0.00 C ATOM 32 O SER A 3 -18.098 1.143 -2.630 1.00 0.00 O ATOM 33 CB SER A 3 -20.732 1.799 -2.781 1.00 0.00 C ATOM 34 OG SER A 3 -21.984 2.474 -2.880 1.00 0.00 O ATOM 0 H SER A 3 -20.577 4.084 -0.787 1.00 0.00 H new ATOM 0 HA SER A 3 -20.442 1.843 -0.667 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.144 1.992 -3.678 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.903 0.723 -2.737 1.00 0.00 H new ATOM 0 HG SER A 3 -22.459 2.167 -3.680 1.00 0.00 H new ATOM 39 N ALA A 4 -17.812 1.827 -0.494 1.00 0.00 N ATOM 40 CA ALA A 4 -16.444 1.344 -0.404 1.00 0.00 C ATOM 41 C ALA A 4 -15.917 1.577 1.013 1.00 0.00 C ATOM 42 O ALA A 4 -16.437 2.421 1.742 1.00 0.00 O ATOM 43 CB ALA A 4 -15.588 2.037 -1.466 1.00 0.00 C ATOM 0 H ALA A 4 -18.163 2.273 0.353 1.00 0.00 H new ATOM 0 HA ALA A 4 -16.402 0.272 -0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.562 1.675 -1.399 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.987 1.816 -2.456 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.604 3.114 -1.301 1.00 0.00 H new ATOM 49 N TYR A 5 -14.891 0.814 1.360 1.00 0.00 N ATOM 50 CA TYR A 5 -14.288 0.926 2.678 1.00 0.00 C ATOM 51 C TYR A 5 -12.873 1.500 2.586 1.00 0.00 C ATOM 52 O TYR A 5 -12.246 1.783 3.606 1.00 0.00 O ATOM 53 CB TYR A 5 -14.214 -0.498 3.230 1.00 0.00 C ATOM 54 CG TYR A 5 -15.431 -0.909 4.061 1.00 0.00 C ATOM 55 CD1 TYR A 5 -16.700 -0.792 3.530 1.00 0.00 C ATOM 56 CD2 TYR A 5 -15.261 -1.395 5.342 1.00 0.00 C ATOM 57 CE1 TYR A 5 -17.846 -1.178 4.312 1.00 0.00 C ATOM 58 CE2 TYR A 5 -16.407 -1.781 6.123 1.00 0.00 C ATOM 59 CZ TYR A 5 -17.643 -1.653 5.570 1.00 0.00 C ATOM 60 OH TYR A 5 -18.725 -2.018 6.308 1.00 0.00 O ATOM 0 H TYR A 5 -14.462 0.116 0.752 1.00 0.00 H new ATOM 0 HA TYR A 5 -14.874 1.590 3.313 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -14.104 -1.194 2.398 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -13.319 -0.592 3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -16.833 -0.411 2.528 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -14.268 -1.486 5.758 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -18.844 -1.092 3.909 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -16.288 -2.164 7.126 1.00 0.00 H new ATOM 0 HH TYR A 5 -18.429 -2.339 7.185 1.00 0.00 H new ATOM 69 N SER A 6 -12.411 1.655 1.354 1.00 0.00 N ATOM 70 CA SER A 6 -11.081 2.189 1.115 1.00 0.00 C ATOM 71 C SER A 6 -10.786 2.208 -0.386 1.00 0.00 C ATOM 72 O SER A 6 -11.515 1.606 -1.174 1.00 0.00 O ATOM 73 CB SER A 6 -10.019 1.373 1.854 1.00 0.00 C ATOM 74 OG SER A 6 -8.990 2.199 2.393 1.00 0.00 O ATOM 0 H SER A 6 -12.934 1.420 0.510 1.00 0.00 H new ATOM 0 HA SER A 6 -11.049 3.209 1.498 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.490 0.809 2.659 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.580 0.646 1.171 1.00 0.00 H new ATOM 0 HG SER A 6 -8.333 1.641 2.858 1.00 0.00 H new ATOM 79 N LEU A 7 -9.717 2.907 -0.738 1.00 0.00 N ATOM 80 CA LEU A 7 -9.317 3.012 -2.131 1.00 0.00 C ATOM 81 C LEU A 7 -9.499 1.655 -2.814 1.00 0.00 C ATOM 82 O LEU A 7 -10.015 1.581 -3.928 1.00 0.00 O ATOM 83 CB LEU A 7 -7.896 3.568 -2.240 1.00 0.00 C ATOM 84 CG LEU A 7 -6.810 2.788 -1.498 1.00 0.00 C ATOM 85 CD1 LEU A 7 -5.442 2.996 -2.149 1.00 0.00 C ATOM 86 CD2 LEU A 7 -6.798 3.146 -0.010 1.00 0.00 C ATOM 0 H LEU A 7 -9.116 3.406 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.955 3.722 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.625 3.614 -3.295 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.899 4.592 -1.867 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.042 1.726 -1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.689 2.430 -1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.475 2.651 -3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.186 4.055 -2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.017 2.578 0.495 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.604 4.212 0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.765 2.903 0.430 1.00 0.00 H new ATOM 97 N GLN A 8 -9.066 0.615 -2.117 1.00 0.00 N ATOM 98 CA GLN A 8 -9.175 -0.736 -2.642 1.00 0.00 C ATOM 99 C GLN A 8 -9.518 -1.716 -1.518 1.00 0.00 C ATOM 100 O GLN A 8 -10.658 -1.762 -1.057 1.00 0.00 O ATOM 101 CB GLN A 8 -7.889 -1.152 -3.358 1.00 0.00 C ATOM 102 CG GLN A 8 -7.846 -0.587 -4.779 1.00 0.00 C ATOM 103 CD GLN A 8 -7.444 0.889 -4.771 1.00 0.00 C ATOM 104 OE1 GLN A 8 -7.084 1.456 -3.753 1.00 0.00 O ATOM 105 NE2 GLN A 8 -7.525 1.478 -5.961 1.00 0.00 N ATOM 0 H GLN A 8 -8.639 0.680 -1.193 1.00 0.00 H new ATOM 0 HA GLN A 8 -9.982 -0.756 -3.374 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.025 -0.798 -2.796 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.823 -2.239 -3.393 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.137 -1.157 -5.379 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.823 -0.699 -5.248 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.834 0.945 -6.774 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.278 2.463 -6.061 1.00 0.00 H new ATOM 112 N MET A 9 -8.512 -2.476 -1.110 1.00 0.00 N ATOM 113 CA MET A 9 -8.693 -3.451 -0.050 1.00 0.00 C ATOM 114 C MET A 9 -7.477 -4.372 0.061 1.00 0.00 C ATOM 115 O MET A 9 -7.076 -4.748 1.162 1.00 0.00 O ATOM 116 CB MET A 9 -9.943 -4.288 -0.334 1.00 0.00 C ATOM 117 CG MET A 9 -9.966 -4.764 -1.788 1.00 0.00 C ATOM 118 SD MET A 9 -11.302 -5.921 -2.031 1.00 0.00 S ATOM 119 CE MET A 9 -10.533 -7.046 -3.183 1.00 0.00 C ATOM 0 H MET A 9 -7.568 -2.435 -1.495 1.00 0.00 H new ATOM 0 HA MET A 9 -8.809 -2.917 0.893 1.00 0.00 H new ATOM 0 HB2 MET A 9 -9.968 -5.149 0.334 1.00 0.00 H new ATOM 0 HB3 MET A 9 -10.835 -3.697 -0.127 1.00 0.00 H new ATOM 0 HG2 MET A 9 -10.086 -3.911 -2.456 1.00 0.00 H new ATOM 0 HG3 MET A 9 -9.016 -5.235 -2.040 1.00 0.00 H new ATOM 0 HE1 MET A 9 -11.236 -7.838 -3.443 1.00 0.00 H new ATOM 0 HE2 MET A 9 -10.247 -6.504 -4.085 1.00 0.00 H new ATOM 0 HE3 MET A 9 -9.646 -7.484 -2.726 1.00 0.00 H new ATOM 127 N GLY A 10 -6.922 -4.710 -1.094 1.00 0.00 N ATOM 128 CA GLY A 10 -5.760 -5.580 -1.141 1.00 0.00 C ATOM 129 C GLY A 10 -5.064 -5.495 -2.501 1.00 0.00 C ATOM 130 O GLY A 10 -4.858 -6.511 -3.161 1.00 0.00 O ATOM 0 H GLY A 10 -7.256 -4.396 -2.005 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.061 -5.301 -0.353 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.064 -6.609 -0.948 1.00 0.00 H new ATOM 134 N ALA A 11 -4.724 -4.272 -2.880 1.00 0.00 N ATOM 135 CA ALA A 11 -4.057 -4.040 -4.150 1.00 0.00 C ATOM 136 C ALA A 11 -3.137 -2.824 -4.025 1.00 0.00 C ATOM 137 O ALA A 11 -2.040 -2.925 -3.478 1.00 0.00 O ATOM 138 CB ALA A 11 -5.104 -3.868 -5.252 1.00 0.00 C ATOM 0 H ALA A 11 -4.898 -3.431 -2.330 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.437 -4.895 -4.419 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.604 -3.694 -6.205 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.712 -4.770 -5.321 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.743 -3.017 -5.017 1.00 0.00 H new ATOM 144 N THR A 12 -3.618 -1.703 -4.540 1.00 0.00 N ATOM 145 CA THR A 12 -2.853 -0.468 -4.492 1.00 0.00 C ATOM 146 C THR A 12 -2.134 -0.339 -3.147 1.00 0.00 C ATOM 147 O THR A 12 -0.933 -0.078 -3.104 1.00 0.00 O ATOM 148 CB THR A 12 -3.807 0.692 -4.785 1.00 0.00 C ATOM 149 OG1 THR A 12 -4.781 0.610 -3.748 1.00 0.00 O ATOM 150 CG2 THR A 12 -4.610 0.478 -6.069 1.00 0.00 C ATOM 0 H THR A 12 -4.528 -1.623 -4.993 1.00 0.00 H new ATOM 0 HA THR A 12 -2.068 -0.460 -5.248 1.00 0.00 H new ATOM 0 HB THR A 12 -3.239 1.619 -4.862 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.464 1.299 -3.886 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.271 1.329 -6.231 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.927 0.383 -6.913 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.205 -0.431 -5.979 1.00 0.00 H new ATOM 158 N ALA A 13 -2.900 -0.527 -2.082 1.00 0.00 N ATOM 159 CA ALA A 13 -2.351 -0.434 -0.740 1.00 0.00 C ATOM 160 C ALA A 13 -0.963 -1.080 -0.715 1.00 0.00 C ATOM 161 O ALA A 13 -0.047 -0.567 -0.075 1.00 0.00 O ATOM 162 CB ALA A 13 -3.316 -1.086 0.252 1.00 0.00 C ATOM 0 H ALA A 13 -3.896 -0.743 -2.121 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.234 0.609 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.905 -1.017 1.259 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.277 -0.572 0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.455 -2.134 -0.011 1.00 0.00 H new ATOM 168 N ILE A 14 -0.853 -2.197 -1.420 1.00 0.00 N ATOM 169 CA ILE A 14 0.406 -2.918 -1.487 1.00 0.00 C ATOM 170 C ILE A 14 1.539 -1.932 -1.776 1.00 0.00 C ATOM 171 O ILE A 14 2.533 -1.892 -1.051 1.00 0.00 O ATOM 172 CB ILE A 14 0.315 -4.063 -2.497 1.00 0.00 C ATOM 173 CG1 ILE A 14 -0.765 -5.068 -2.092 1.00 0.00 C ATOM 174 CG2 ILE A 14 1.677 -4.733 -2.692 1.00 0.00 C ATOM 175 CD1 ILE A 14 -1.159 -5.955 -3.274 1.00 0.00 C ATOM 0 H ILE A 14 -1.615 -2.620 -1.949 1.00 0.00 H new ATOM 0 HA ILE A 14 0.628 -3.387 -0.528 1.00 0.00 H new ATOM 0 HB ILE A 14 0.021 -3.645 -3.460 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.401 -5.688 -1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.642 -4.536 -1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.584 -5.543 -3.415 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.394 -3.999 -3.060 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.025 -5.134 -1.740 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.928 -6.660 -2.959 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.545 -5.334 -4.082 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.285 -6.504 -3.624 1.00 0.00 H new ATOM 186 N LYS A 15 1.352 -1.159 -2.835 1.00 0.00 N ATOM 187 CA LYS A 15 2.347 -0.175 -3.229 1.00 0.00 C ATOM 188 C LYS A 15 2.785 0.621 -1.998 1.00 0.00 C ATOM 189 O LYS A 15 3.969 0.903 -1.826 1.00 0.00 O ATOM 190 CB LYS A 15 1.814 0.698 -4.368 1.00 0.00 C ATOM 191 CG LYS A 15 1.072 1.918 -3.823 1.00 0.00 C ATOM 192 CD LYS A 15 2.053 2.987 -3.338 1.00 0.00 C ATOM 193 CE LYS A 15 1.574 4.387 -3.727 1.00 0.00 C ATOM 194 NZ LYS A 15 0.551 4.869 -2.772 1.00 0.00 N ATOM 0 H LYS A 15 0.526 -1.194 -3.433 1.00 0.00 H new ATOM 0 HA LYS A 15 3.236 -0.668 -3.624 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.641 1.023 -4.999 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.144 0.112 -4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.430 2.334 -4.600 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.423 1.616 -3.001 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.160 2.923 -2.255 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.038 2.803 -3.767 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.419 5.076 -3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.159 4.369 -4.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.237 5.820 -3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.262 4.220 -2.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.958 4.905 -1.816 1.00 0.00 H new ATOM 204 N GLN A 16 1.806 0.962 -1.173 1.00 0.00 N ATOM 205 CA GLN A 16 2.076 1.719 0.037 1.00 0.00 C ATOM 206 C GLN A 16 3.127 1.003 0.888 1.00 0.00 C ATOM 207 O GLN A 16 4.052 1.634 1.397 1.00 0.00 O ATOM 208 CB GLN A 16 0.791 1.954 0.835 1.00 0.00 C ATOM 209 CG GLN A 16 0.597 3.442 1.136 1.00 0.00 C ATOM 210 CD GLN A 16 -0.310 3.642 2.351 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.388 4.209 2.268 1.00 0.00 O ATOM 212 NE2 GLN A 16 0.183 3.145 3.482 1.00 0.00 N ATOM 0 H GLN A 16 0.824 0.728 -1.319 1.00 0.00 H new ATOM 0 HA GLN A 16 2.471 2.694 -0.248 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.064 1.578 0.273 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.830 1.393 1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.565 3.909 1.320 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.163 3.939 0.268 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.092 2.682 3.482 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.348 3.227 4.349 1.00 0.00 H new ATOM 219 N VAL A 17 2.948 -0.302 1.016 1.00 0.00 N ATOM 220 CA VAL A 17 3.870 -1.111 1.797 1.00 0.00 C ATOM 221 C VAL A 17 5.293 -0.906 1.271 1.00 0.00 C ATOM 222 O VAL A 17 6.252 -0.937 2.040 1.00 0.00 O ATOM 223 CB VAL A 17 3.429 -2.576 1.775 1.00 0.00 C ATOM 224 CG1 VAL A 17 3.895 -3.268 0.492 1.00 0.00 C ATOM 225 CG2 VAL A 17 3.934 -3.319 3.013 1.00 0.00 C ATOM 0 H VAL A 17 2.179 -0.821 0.593 1.00 0.00 H new ATOM 0 HA VAL A 17 3.862 -0.799 2.841 1.00 0.00 H new ATOM 0 HB VAL A 17 2.339 -2.599 1.792 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.569 -4.308 0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.466 -2.760 -0.372 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.983 -3.229 0.432 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.607 -4.358 2.973 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.023 -3.282 3.040 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.533 -2.847 3.910 1.00 0.00 H new ATOM 235 N LYS A 18 5.383 -0.700 -0.035 1.00 0.00 N ATOM 236 CA LYS A 18 6.671 -0.490 -0.672 1.00 0.00 C ATOM 237 C LYS A 18 7.285 0.811 -0.154 1.00 0.00 C ATOM 238 O LYS A 18 8.500 0.905 0.016 1.00 0.00 O ATOM 239 CB LYS A 18 6.531 -0.542 -2.194 1.00 0.00 C ATOM 240 CG LYS A 18 7.357 0.561 -2.859 1.00 0.00 C ATOM 241 CD LYS A 18 6.569 1.872 -2.925 1.00 0.00 C ATOM 242 CE LYS A 18 5.814 1.991 -4.251 1.00 0.00 C ATOM 243 NZ LYS A 18 5.591 3.413 -4.595 1.00 0.00 N ATOM 0 H LYS A 18 4.584 -0.674 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 18 7.360 -1.293 -0.412 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.857 -1.516 -2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.482 -0.432 -2.470 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.281 0.715 -2.301 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.640 0.252 -3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.864 1.919 -2.095 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.250 2.716 -2.813 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.381 1.504 -5.044 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.857 1.474 -4.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.078 3.476 -5.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.031 3.868 -3.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.507 3.896 -4.684 1.00 0.00 H new ATOM 253 N LYS A 19 6.417 1.785 0.081 1.00 0.00 N ATOM 254 CA LYS A 19 6.859 3.078 0.577 1.00 0.00 C ATOM 255 C LYS A 19 7.447 2.909 1.979 1.00 0.00 C ATOM 256 O LYS A 19 8.207 3.756 2.444 1.00 0.00 O ATOM 257 CB LYS A 19 5.719 4.096 0.506 1.00 0.00 C ATOM 258 CG LYS A 19 5.643 4.924 1.791 1.00 0.00 C ATOM 259 CD LYS A 19 4.945 4.143 2.905 1.00 0.00 C ATOM 260 CE LYS A 19 3.498 4.611 3.079 1.00 0.00 C ATOM 261 NZ LYS A 19 3.430 5.741 4.032 1.00 0.00 N ATOM 0 H LYS A 19 5.410 1.705 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 19 7.653 3.477 -0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.869 4.756 -0.348 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.773 3.578 0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.648 5.200 2.110 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.104 5.851 1.599 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.961 3.078 2.673 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.488 4.273 3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.090 4.915 2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.884 3.786 3.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.442 6.046 4.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.801 5.439 4.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.000 6.533 3.673 1.00 0.00 H new ATOM 271 N LEU A 20 7.072 1.808 2.614 1.00 0.00 N ATOM 272 CA LEU A 20 7.552 1.517 3.954 1.00 0.00 C ATOM 273 C LEU A 20 8.833 0.686 3.862 1.00 0.00 C ATOM 274 O LEU A 20 9.586 0.590 4.830 1.00 0.00 O ATOM 275 CB LEU A 20 6.451 0.859 4.787 1.00 0.00 C ATOM 276 CG LEU A 20 6.629 -0.633 5.077 1.00 0.00 C ATOM 277 CD1 LEU A 20 7.775 -0.867 6.062 1.00 0.00 C ATOM 278 CD2 LEU A 20 5.318 -1.257 5.563 1.00 0.00 C ATOM 0 H LEU A 20 6.441 1.107 2.225 1.00 0.00 H new ATOM 0 HA LEU A 20 7.806 2.439 4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.378 1.387 5.738 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.501 0.998 4.271 1.00 0.00 H new ATOM 0 HG LEU A 20 6.898 -1.133 4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.880 -1.935 6.251 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.702 -0.480 5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.561 -0.352 6.999 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.472 -2.318 5.762 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.995 -0.759 6.477 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.553 -1.139 4.796 1.00 0.00 H new ATOM 289 N PHE A 21 9.041 0.104 2.689 1.00 0.00 N ATOM 290 CA PHE A 21 10.219 -0.716 2.459 1.00 0.00 C ATOM 291 C PHE A 21 11.480 0.145 2.383 1.00 0.00 C ATOM 292 O PHE A 21 12.593 -0.369 2.486 1.00 0.00 O ATOM 293 CB PHE A 21 10.016 -1.422 1.117 1.00 0.00 C ATOM 294 CG PHE A 21 10.290 -2.926 1.157 1.00 0.00 C ATOM 295 CD1 PHE A 21 9.356 -3.774 1.666 1.00 0.00 C ATOM 296 CD2 PHE A 21 11.468 -3.415 0.685 1.00 0.00 C ATOM 297 CE1 PHE A 21 9.612 -5.171 1.703 1.00 0.00 C ATOM 298 CE2 PHE A 21 11.723 -4.811 0.722 1.00 0.00 C ATOM 299 CZ PHE A 21 10.790 -5.660 1.231 1.00 0.00 C ATOM 0 H PHE A 21 8.414 0.184 1.888 1.00 0.00 H new ATOM 0 HA PHE A 21 10.345 -1.425 3.277 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.991 -1.259 0.784 1.00 0.00 H new ATOM 0 HB3 PHE A 21 10.669 -0.964 0.375 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.421 -3.386 2.042 1.00 0.00 H new ATOM 0 HD2 PHE A 21 12.210 -2.741 0.282 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.871 -5.845 2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 21 12.658 -5.199 0.346 1.00 0.00 H new ATOM 0 HZ PHE A 21 10.985 -6.722 1.260 1.00 0.00 H new ATOM 308 N LYS A 22 11.265 1.440 2.206 1.00 0.00 N ATOM 309 CA LYS A 22 12.372 2.377 2.115 1.00 0.00 C ATOM 310 C LYS A 22 13.396 2.057 3.205 1.00 0.00 C ATOM 311 O LYS A 22 14.601 2.096 2.961 1.00 0.00 O ATOM 312 CB LYS A 22 11.858 3.819 2.157 1.00 0.00 C ATOM 313 CG LYS A 22 11.745 4.318 3.598 1.00 0.00 C ATOM 314 CD LYS A 22 10.505 3.739 4.284 1.00 0.00 C ATOM 315 CE LYS A 22 10.658 3.767 5.806 1.00 0.00 C ATOM 316 NZ LYS A 22 9.503 4.449 6.430 1.00 0.00 N ATOM 0 H LYS A 22 10.340 1.863 2.123 1.00 0.00 H new ATOM 0 HA LYS A 22 12.882 2.273 1.158 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.533 4.466 1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.884 3.876 1.671 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.638 4.036 4.155 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.695 5.407 3.607 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.624 4.310 3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.345 2.714 3.950 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.737 2.749 6.188 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.581 4.281 6.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.623 4.459 7.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.445 5.426 6.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.628 3.942 6.188 1.00 0.00 H new ATOM 326 N LYS A 23 12.879 1.749 4.386 1.00 0.00 N ATOM 327 CA LYS A 23 13.734 1.422 5.515 1.00 0.00 C ATOM 328 C LYS A 23 14.135 -0.053 5.435 1.00 0.00 C ATOM 329 O LYS A 23 15.321 -0.377 5.439 1.00 0.00 O ATOM 330 CB LYS A 23 13.052 1.804 6.831 1.00 0.00 C ATOM 331 CG LYS A 23 11.828 0.923 7.090 1.00 0.00 C ATOM 332 CD LYS A 23 10.966 1.499 8.215 1.00 0.00 C ATOM 333 CE LYS A 23 11.413 0.966 9.578 1.00 0.00 C ATOM 334 NZ LYS A 23 11.089 1.937 10.646 1.00 0.00 N ATOM 0 H LYS A 23 11.879 1.719 4.585 1.00 0.00 H new ATOM 0 HA LYS A 23 14.654 2.005 5.478 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.759 1.702 7.654 1.00 0.00 H new ATOM 0 HB3 LYS A 23 12.751 2.851 6.798 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.235 0.841 6.179 1.00 0.00 H new ATOM 0 HG3 LYS A 23 12.150 -0.085 7.353 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.031 2.587 8.207 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.921 1.241 8.045 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.921 0.015 9.782 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.486 0.774 9.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.399 1.560 11.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.578 2.836 10.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.062 2.100 10.668 1.00 0.00 H new ATOM 344 N TRP A 24 13.123 -0.905 5.366 1.00 0.00 N ATOM 345 CA TRP A 24 13.356 -2.337 5.286 1.00 0.00 C ATOM 346 C TRP A 24 14.486 -2.577 4.282 1.00 0.00 C ATOM 347 O TRP A 24 14.390 -2.169 3.125 1.00 0.00 O ATOM 348 CB TRP A 24 12.070 -3.083 4.927 1.00 0.00 C ATOM 349 CG TRP A 24 11.003 -3.047 6.024 1.00 0.00 C ATOM 350 CD1 TRP A 24 11.104 -2.530 7.256 1.00 0.00 C ATOM 351 CD2 TRP A 24 9.663 -3.574 5.937 1.00 0.00 C ATOM 352 NE1 TRP A 24 9.931 -2.685 7.967 1.00 0.00 N ATOM 353 CE2 TRP A 24 9.027 -3.340 7.139 1.00 0.00 C ATOM 354 CE3 TRP A 24 9.008 -4.228 4.878 1.00 0.00 C ATOM 355 CZ2 TRP A 24 7.705 -3.726 7.396 1.00 0.00 C ATOM 356 CZ3 TRP A 24 7.689 -4.607 5.150 1.00 0.00 C ATOM 357 CH2 TRP A 24 7.035 -4.378 6.355 1.00 0.00 C ATOM 0 H TRP A 24 12.140 -0.632 5.364 1.00 0.00 H new ATOM 0 HA TRP A 24 13.661 -2.732 6.255 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.655 -2.652 4.016 1.00 0.00 H new ATOM 0 HB3 TRP A 24 12.314 -4.122 4.706 1.00 0.00 H new ATOM 0 HD1 TRP A 24 11.991 -2.052 7.644 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.759 -2.376 8.924 1.00 0.00 H new ATOM 0 HE3 TRP A 24 9.486 -4.422 3.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.229 -3.531 8.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.141 -5.113 4.369 1.00 0.00 H new ATOM 0 HH2 TRP A 24 6.013 -4.702 6.487 1.00 0.00 H new ATOM 367 N GLY A 25 15.529 -3.239 4.760 1.00 0.00 N ATOM 368 CA GLY A 25 16.676 -3.537 3.919 1.00 0.00 C ATOM 369 C GLY A 25 17.738 -4.318 4.697 1.00 0.00 C ATOM 370 O GLY A 25 18.379 -3.775 5.595 1.00 0.00 O ATOM 0 H GLY A 25 15.604 -3.578 5.719 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.356 -4.116 3.053 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.106 -2.609 3.541 1.00 0.00 H new ATOM 374 N TRP A 26 17.889 -5.580 4.324 1.00 0.00 N ATOM 375 CA TRP A 26 18.862 -6.441 4.975 1.00 0.00 C ATOM 376 C TRP A 26 20.259 -5.958 4.582 1.00 0.00 C ATOM 377 O TRP A 26 20.609 -4.801 4.816 1.00 0.00 O ATOM 378 CB TRP A 26 18.617 -7.910 4.622 1.00 0.00 C ATOM 379 CG TRP A 26 19.280 -8.356 3.318 1.00 0.00 C ATOM 380 CD1 TRP A 26 19.686 -7.592 2.295 1.00 0.00 C ATOM 381 CD2 TRP A 26 19.601 -9.711 2.937 1.00 0.00 C ATOM 382 NE1 TRP A 26 20.242 -8.350 1.286 1.00 0.00 N ATOM 383 CE2 TRP A 26 20.189 -9.680 1.688 1.00 0.00 C ATOM 384 CE3 TRP A 26 19.401 -10.921 3.623 1.00 0.00 C ATOM 385 CZ2 TRP A 26 20.624 -10.830 1.018 1.00 0.00 C ATOM 386 CZ3 TRP A 26 19.842 -12.061 2.940 1.00 0.00 C ATOM 387 CH2 TRP A 26 20.435 -12.047 1.684 1.00 0.00 C ATOM 0 H TRP A 26 17.354 -6.027 3.579 1.00 0.00 H new ATOM 0 HA TRP A 26 18.765 -6.381 6.059 1.00 0.00 H new ATOM 0 HB2 TRP A 26 18.984 -8.535 5.436 1.00 0.00 H new ATOM 0 HB3 TRP A 26 17.543 -8.081 4.548 1.00 0.00 H new ATOM 0 HD1 TRP A 26 19.590 -6.517 2.264 1.00 0.00 H new ATOM 0 HE1 TRP A 26 20.622 -8.000 0.407 1.00 0.00 H new ATOM 0 HE3 TRP A 26 18.943 -10.968 4.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 21.081 -10.781 0.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 19.712 -13.018 3.423 1.00 0.00 H new ATOM 0 HH2 TRP A 26 20.749 -12.972 1.223 1.00 0.00 H new TER 397 TRP A 26