USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) 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= -3.51! C(o=-3.5!,f=-3.1!) 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= -1.3 K(o=-1.3,f=-2.4) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0131 (180deg=-0.234) 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 -2.195 12.101 1.979 1.00 0.00 N ATOM 2 CA LYS A 1 -2.351 13.357 2.692 1.00 0.00 C ATOM 3 C LYS A 1 -1.838 13.191 4.124 1.00 0.00 C ATOM 4 O LYS A 1 -0.860 13.827 4.515 1.00 0.00 O ATOM 5 CB LYS A 1 -3.798 13.846 2.609 1.00 0.00 C ATOM 6 CG LYS A 1 -3.874 15.229 1.961 1.00 0.00 C ATOM 7 CD LYS A 1 -3.442 16.319 2.942 1.00 0.00 C ATOM 8 CE LYS A 1 -3.066 17.605 2.203 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.262 18.213 1.579 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.543 12.209 1.005 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.190 11.835 1.960 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.741 11.358 2.461 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.750 14.137 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.392 13.137 2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.230 13.885 3.609 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.236 15.256 1.078 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.893 15.421 1.624 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.250 16.522 3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.591 15.970 3.527 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.612 18.311 2.898 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.321 17.387 1.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.989 19.085 1.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.678 17.543 0.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.961 18.439 2.315 1.00 0.00 H new ATOM 19 N SER A 2 -2.522 12.335 4.869 1.00 0.00 N ATOM 20 CA SER A 2 -2.149 12.078 6.249 1.00 0.00 C ATOM 21 C SER A 2 -1.047 11.019 6.304 1.00 0.00 C ATOM 22 O SER A 2 0.028 11.264 6.849 1.00 0.00 O ATOM 23 CB SER A 2 -3.358 11.631 7.073 1.00 0.00 C ATOM 24 OG SER A 2 -3.118 11.734 8.473 1.00 0.00 O ATOM 0 H SER A 2 -3.333 11.810 4.542 1.00 0.00 H new ATOM 0 HA SER A 2 -1.774 13.006 6.680 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.222 12.240 6.808 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.606 10.599 6.823 1.00 0.00 H new ATOM 0 HG SER A 2 -3.914 11.441 8.964 1.00 0.00 H new ATOM 29 N SER A 3 -1.353 9.863 5.733 1.00 0.00 N ATOM 30 CA SER A 3 -0.401 8.764 5.711 1.00 0.00 C ATOM 31 C SER A 3 -0.786 7.761 4.622 1.00 0.00 C ATOM 32 O SER A 3 -0.099 7.646 3.608 1.00 0.00 O ATOM 33 CB SER A 3 -0.331 8.069 7.072 1.00 0.00 C ATOM 34 OG SER A 3 0.872 7.321 7.228 1.00 0.00 O ATOM 0 H SER A 3 -2.246 9.663 5.282 1.00 0.00 H new ATOM 0 HA SER A 3 0.586 9.170 5.490 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.399 8.815 7.864 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.188 7.405 7.185 1.00 0.00 H new ATOM 0 HG SER A 3 0.880 6.894 8.110 1.00 0.00 H new ATOM 39 N ALA A 4 -1.884 7.060 4.869 1.00 0.00 N ATOM 40 CA ALA A 4 -2.368 6.070 3.921 1.00 0.00 C ATOM 41 C ALA A 4 -3.522 5.289 4.552 1.00 0.00 C ATOM 42 O ALA A 4 -3.363 4.686 5.611 1.00 0.00 O ATOM 43 CB ALA A 4 -1.212 5.161 3.497 1.00 0.00 C ATOM 0 H ALA A 4 -2.451 7.158 5.711 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.749 6.554 3.022 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.575 4.419 2.786 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.431 5.760 3.029 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.806 4.656 4.373 1.00 0.00 H new ATOM 49 N TYR A 5 -4.660 5.328 3.873 1.00 0.00 N ATOM 50 CA TYR A 5 -5.841 4.631 4.353 1.00 0.00 C ATOM 51 C TYR A 5 -6.455 3.767 3.250 1.00 0.00 C ATOM 52 O TYR A 5 -7.499 4.109 2.696 1.00 0.00 O ATOM 53 CB TYR A 5 -6.842 5.720 4.747 1.00 0.00 C ATOM 54 CG TYR A 5 -6.778 6.119 6.224 1.00 0.00 C ATOM 55 CD1 TYR A 5 -5.603 6.605 6.757 1.00 0.00 C ATOM 56 CD2 TYR A 5 -7.897 5.992 7.021 1.00 0.00 C ATOM 57 CE1 TYR A 5 -5.542 6.980 8.146 1.00 0.00 C ATOM 58 CE2 TYR A 5 -7.838 6.368 8.410 1.00 0.00 C ATOM 59 CZ TYR A 5 -6.663 6.843 8.904 1.00 0.00 C ATOM 60 OH TYR A 5 -6.608 7.197 10.215 1.00 0.00 O ATOM 0 H TYR A 5 -4.789 5.831 2.995 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.587 3.975 5.185 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.662 6.603 4.134 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.850 5.373 4.518 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.728 6.705 6.132 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.817 5.611 6.603 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.627 7.361 8.576 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.707 6.275 9.045 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.482 7.046 10.631 1.00 0.00 H new ATOM 69 N SER A 6 -5.781 2.663 2.964 1.00 0.00 N ATOM 70 CA SER A 6 -6.246 1.747 1.936 1.00 0.00 C ATOM 71 C SER A 6 -7.075 0.627 2.570 1.00 0.00 C ATOM 72 O SER A 6 -6.848 0.259 3.722 1.00 0.00 O ATOM 73 CB SER A 6 -5.073 1.160 1.149 1.00 0.00 C ATOM 74 OG SER A 6 -5.510 0.420 0.013 1.00 0.00 O ATOM 0 H SER A 6 -4.916 2.382 3.426 1.00 0.00 H new ATOM 0 HA SER A 6 -6.872 2.304 1.239 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.414 1.966 0.825 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.487 0.512 1.801 1.00 0.00 H new ATOM 0 HG SER A 6 -4.732 0.063 -0.464 1.00 0.00 H new ATOM 79 N LEU A 7 -8.016 0.118 1.790 1.00 0.00 N ATOM 80 CA LEU A 7 -8.878 -0.953 2.261 1.00 0.00 C ATOM 81 C LEU A 7 -8.277 -2.301 1.861 1.00 0.00 C ATOM 82 O LEU A 7 -8.291 -3.249 2.644 1.00 0.00 O ATOM 83 CB LEU A 7 -10.310 -0.747 1.761 1.00 0.00 C ATOM 84 CG LEU A 7 -10.455 -0.327 0.297 1.00 0.00 C ATOM 85 CD1 LEU A 7 -11.629 -1.049 -0.366 1.00 0.00 C ATOM 86 CD2 LEU A 7 -10.573 1.193 0.171 1.00 0.00 C ATOM 0 H LEU A 7 -8.201 0.427 0.836 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.938 -0.941 3.349 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.862 -1.675 1.909 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -10.786 0.010 2.384 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.551 -0.625 -0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.710 -0.733 -1.406 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.463 -2.126 -0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.551 -0.804 0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.675 1.464 -0.880 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.449 1.537 0.721 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.679 1.663 0.582 1.00 0.00 H new ATOM 97 N GLN A 8 -7.760 -2.344 0.641 1.00 0.00 N ATOM 98 CA GLN A 8 -7.154 -3.560 0.127 1.00 0.00 C ATOM 99 C GLN A 8 -8.210 -4.658 -0.021 1.00 0.00 C ATOM 100 O GLN A 8 -8.860 -5.035 0.953 1.00 0.00 O ATOM 101 CB GLN A 8 -6.005 -4.022 1.026 1.00 0.00 C ATOM 102 CG GLN A 8 -4.656 -3.560 0.472 1.00 0.00 C ATOM 103 CD GLN A 8 -3.867 -2.784 1.528 1.00 0.00 C ATOM 104 OE1 GLN A 8 -4.060 -2.939 2.723 1.00 0.00 O ATOM 105 NE2 GLN A 8 -2.969 -1.943 1.023 1.00 0.00 N ATOM 0 H GLN A 8 -7.749 -1.556 -0.006 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.738 -3.348 -0.858 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -6.144 -3.626 2.032 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.016 -5.109 1.107 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.078 -4.424 0.143 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.815 -2.931 -0.404 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.858 -1.862 0.012 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.391 -1.379 1.646 1.00 0.00 H new ATOM 112 N MET A 9 -8.348 -5.141 -1.248 1.00 0.00 N ATOM 113 CA MET A 9 -9.314 -6.187 -1.536 1.00 0.00 C ATOM 114 C MET A 9 -8.980 -6.893 -2.851 1.00 0.00 C ATOM 115 O MET A 9 -8.853 -8.116 -2.889 1.00 0.00 O ATOM 116 CB MET A 9 -10.715 -5.580 -1.623 1.00 0.00 C ATOM 117 CG MET A 9 -11.314 -5.384 -0.228 1.00 0.00 C ATOM 118 SD MET A 9 -13.048 -5.811 -0.245 1.00 0.00 S ATOM 119 CE MET A 9 -12.931 -7.586 -0.104 1.00 0.00 C ATOM 0 H MET A 9 -7.807 -4.827 -2.053 1.00 0.00 H new ATOM 0 HA MET A 9 -9.277 -6.921 -0.731 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.669 -4.622 -2.141 1.00 0.00 H new ATOM 0 HB3 MET A 9 -11.361 -6.230 -2.212 1.00 0.00 H new ATOM 0 HG2 MET A 9 -10.785 -6.005 0.495 1.00 0.00 H new ATOM 0 HG3 MET A 9 -11.189 -4.349 0.089 1.00 0.00 H new ATOM 0 HE1 MET A 9 -13.932 -8.017 -0.099 1.00 0.00 H new ATOM 0 HE2 MET A 9 -12.369 -7.982 -0.950 1.00 0.00 H new ATOM 0 HE3 MET A 9 -12.420 -7.844 0.824 1.00 0.00 H new ATOM 127 N GLY A 10 -8.849 -6.093 -3.899 1.00 0.00 N ATOM 128 CA GLY A 10 -8.534 -6.625 -5.213 1.00 0.00 C ATOM 129 C GLY A 10 -7.543 -7.787 -5.110 1.00 0.00 C ATOM 130 O GLY A 10 -7.941 -8.950 -5.114 1.00 0.00 O ATOM 0 H GLY A 10 -8.956 -5.079 -3.864 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.448 -6.964 -5.701 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.113 -5.837 -5.837 1.00 0.00 H new ATOM 134 N ALA A 11 -6.270 -7.430 -5.021 1.00 0.00 N ATOM 135 CA ALA A 11 -5.218 -8.428 -4.918 1.00 0.00 C ATOM 136 C ALA A 11 -3.871 -7.778 -5.239 1.00 0.00 C ATOM 137 O ALA A 11 -2.874 -8.045 -4.570 1.00 0.00 O ATOM 138 CB ALA A 11 -5.535 -9.602 -5.847 1.00 0.00 C ATOM 0 H ALA A 11 -5.943 -6.464 -5.018 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.161 -8.822 -3.903 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.746 -10.350 -5.770 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.487 -10.047 -5.559 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.598 -9.246 -6.875 1.00 0.00 H new ATOM 144 N THR A 12 -3.885 -6.936 -6.262 1.00 0.00 N ATOM 145 CA THR A 12 -2.676 -6.246 -6.679 1.00 0.00 C ATOM 146 C THR A 12 -2.285 -5.184 -5.650 1.00 0.00 C ATOM 147 O THR A 12 -1.133 -5.122 -5.223 1.00 0.00 O ATOM 148 CB THR A 12 -2.916 -5.676 -8.079 1.00 0.00 C ATOM 149 OG1 THR A 12 -3.021 -6.829 -8.910 1.00 0.00 O ATOM 150 CG2 THR A 12 -1.697 -4.931 -8.625 1.00 0.00 C ATOM 0 H THR A 12 -4.714 -6.716 -6.814 1.00 0.00 H new ATOM 0 HA THR A 12 -1.829 -6.930 -6.731 1.00 0.00 H new ATOM 0 HB THR A 12 -3.772 -5.001 -8.054 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.179 -6.551 -9.836 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.921 -4.547 -9.620 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.451 -4.101 -7.963 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.849 -5.613 -8.682 1.00 0.00 H new ATOM 158 N ALA A 13 -3.267 -4.375 -5.279 1.00 0.00 N ATOM 159 CA ALA A 13 -3.041 -3.319 -4.308 1.00 0.00 C ATOM 160 C ALA A 13 -2.172 -3.857 -3.170 1.00 0.00 C ATOM 161 O ALA A 13 -1.219 -3.201 -2.748 1.00 0.00 O ATOM 162 CB ALA A 13 -4.386 -2.785 -3.811 1.00 0.00 C ATOM 0 H ALA A 13 -4.222 -4.430 -5.634 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.508 -2.485 -4.765 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.216 -1.992 -3.082 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.953 -2.388 -4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.948 -3.593 -3.343 1.00 0.00 H new ATOM 168 N ILE A 14 -2.529 -5.045 -2.705 1.00 0.00 N ATOM 169 CA ILE A 14 -1.794 -5.679 -1.625 1.00 0.00 C ATOM 170 C ILE A 14 -0.294 -5.465 -1.840 1.00 0.00 C ATOM 171 O ILE A 14 0.426 -5.104 -0.911 1.00 0.00 O ATOM 172 CB ILE A 14 -2.193 -7.150 -1.494 1.00 0.00 C ATOM 173 CG1 ILE A 14 -3.519 -7.293 -0.743 1.00 0.00 C ATOM 174 CG2 ILE A 14 -1.075 -7.966 -0.844 1.00 0.00 C ATOM 175 CD1 ILE A 14 -4.699 -6.891 -1.629 1.00 0.00 C ATOM 0 H ILE A 14 -3.319 -5.586 -3.057 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.049 -5.219 -0.670 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.345 -7.553 -2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.644 -8.324 -0.412 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.503 -6.670 0.152 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.385 -9.008 -0.763 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.175 -7.902 -1.455 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.867 -7.571 0.150 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.628 -7.002 -1.070 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.584 -5.852 -1.939 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.727 -7.532 -2.511 1.00 0.00 H new ATOM 186 N LYS A 15 0.132 -5.699 -3.073 1.00 0.00 N ATOM 187 CA LYS A 15 1.533 -5.538 -3.423 1.00 0.00 C ATOM 188 C LYS A 15 1.944 -4.080 -3.205 1.00 0.00 C ATOM 189 O LYS A 15 3.000 -3.806 -2.636 1.00 0.00 O ATOM 190 CB LYS A 15 1.793 -6.044 -4.843 1.00 0.00 C ATOM 191 CG LYS A 15 1.729 -4.899 -5.854 1.00 0.00 C ATOM 192 CD LYS A 15 2.986 -4.029 -5.779 1.00 0.00 C ATOM 193 CE LYS A 15 3.493 -3.676 -7.178 1.00 0.00 C ATOM 194 NZ LYS A 15 3.630 -2.210 -7.325 1.00 0.00 N ATOM 0 H LYS A 15 -0.468 -5.999 -3.841 1.00 0.00 H new ATOM 0 HA LYS A 15 2.160 -6.148 -2.773 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.772 -6.520 -4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.056 -6.804 -5.102 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.622 -5.304 -6.860 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.847 -4.288 -5.661 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.768 -3.115 -5.226 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.765 -4.556 -5.228 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.455 -4.157 -7.354 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.803 -4.060 -7.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.975 -1.988 -8.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.705 -1.758 -7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.306 -1.852 -6.621 1.00 0.00 H new ATOM 204 N GLN A 16 1.088 -3.181 -3.670 1.00 0.00 N ATOM 205 CA GLN A 16 1.349 -1.759 -3.534 1.00 0.00 C ATOM 206 C GLN A 16 1.640 -1.410 -2.073 1.00 0.00 C ATOM 207 O GLN A 16 2.216 -0.363 -1.784 1.00 0.00 O ATOM 208 CB GLN A 16 0.178 -0.933 -4.072 1.00 0.00 C ATOM 209 CG GLN A 16 0.356 -0.637 -5.562 1.00 0.00 C ATOM 210 CD GLN A 16 -0.563 0.503 -6.008 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.395 0.992 -5.262 1.00 0.00 O ATOM 212 NE2 GLN A 16 -0.364 0.898 -7.263 1.00 0.00 N ATOM 0 H GLN A 16 0.213 -3.411 -4.141 1.00 0.00 H new ATOM 0 HA GLN A 16 2.229 -1.512 -4.128 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.756 -1.473 -3.914 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.103 0.003 -3.518 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.394 -0.372 -5.762 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.138 -1.533 -6.143 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.350 0.445 -7.833 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.926 1.654 -7.655 1.00 0.00 H new ATOM 219 N VAL A 17 1.229 -2.308 -1.190 1.00 0.00 N ATOM 220 CA VAL A 17 1.438 -2.109 0.233 1.00 0.00 C ATOM 221 C VAL A 17 2.899 -1.729 0.482 1.00 0.00 C ATOM 222 O VAL A 17 3.182 -0.749 1.170 1.00 0.00 O ATOM 223 CB VAL A 17 1.004 -3.356 1.006 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.420 -3.263 2.476 1.00 0.00 C ATOM 225 CG2 VAL A 17 -0.503 -3.587 0.876 1.00 0.00 C ATOM 0 H VAL A 17 0.752 -3.176 -1.433 1.00 0.00 H new ATOM 0 HA VAL A 17 0.822 -1.287 0.598 1.00 0.00 H new ATOM 0 HB VAL A 17 1.513 -4.215 0.567 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.099 -4.162 3.002 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.504 -3.171 2.542 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.953 -2.390 2.932 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.784 -4.480 1.435 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.039 -2.726 1.275 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.761 -3.721 -0.174 1.00 0.00 H new ATOM 235 N LYS A 18 3.790 -2.526 -0.092 1.00 0.00 N ATOM 236 CA LYS A 18 5.214 -2.286 0.058 1.00 0.00 C ATOM 237 C LYS A 18 5.580 -0.970 -0.631 1.00 0.00 C ATOM 238 O LYS A 18 6.522 -0.291 -0.222 1.00 0.00 O ATOM 239 CB LYS A 18 6.016 -3.487 -0.445 1.00 0.00 C ATOM 240 CG LYS A 18 5.699 -3.783 -1.912 1.00 0.00 C ATOM 241 CD LYS A 18 6.560 -2.926 -2.843 1.00 0.00 C ATOM 242 CE LYS A 18 8.008 -3.420 -2.859 1.00 0.00 C ATOM 243 NZ LYS A 18 8.107 -4.711 -3.576 1.00 0.00 N ATOM 0 H LYS A 18 3.552 -3.338 -0.661 1.00 0.00 H new ATOM 0 HA LYS A 18 5.473 -2.178 1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.082 -3.290 -0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.788 -4.362 0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.873 -4.839 -2.119 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.644 -3.590 -2.106 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.151 -2.956 -3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.530 -1.886 -2.517 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.646 -2.679 -3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.370 -3.536 -1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.101 -4.899 -3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.747 -5.474 -2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.542 -4.668 -4.448 1.00 0.00 H new ATOM 253 N LYS A 19 4.819 -0.648 -1.667 1.00 0.00 N ATOM 254 CA LYS A 19 5.051 0.574 -2.416 1.00 0.00 C ATOM 255 C LYS A 19 4.793 1.780 -1.511 1.00 0.00 C ATOM 256 O LYS A 19 5.310 2.868 -1.757 1.00 0.00 O ATOM 257 CB LYS A 19 4.221 0.581 -3.701 1.00 0.00 C ATOM 258 CG LYS A 19 3.737 1.993 -4.033 1.00 0.00 C ATOM 259 CD LYS A 19 2.530 2.376 -3.173 1.00 0.00 C ATOM 260 CE LYS A 19 1.227 2.241 -3.965 1.00 0.00 C ATOM 261 NZ LYS A 19 1.004 3.440 -4.803 1.00 0.00 N ATOM 0 H LYS A 19 4.040 -1.214 -2.005 1.00 0.00 H new ATOM 0 HA LYS A 19 6.091 0.632 -2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.819 0.194 -4.526 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.365 -0.084 -3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.545 2.706 -3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.469 2.051 -5.088 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.491 1.738 -2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.641 3.401 -2.820 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.268 1.352 -4.595 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.390 2.108 -3.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.116 3.332 -5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.944 4.282 -4.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.795 3.550 -5.470 1.00 0.00 H new ATOM 271 N LEU A 20 3.993 1.546 -0.481 1.00 0.00 N ATOM 272 CA LEU A 20 3.659 2.599 0.463 1.00 0.00 C ATOM 273 C LEU A 20 4.664 2.581 1.616 1.00 0.00 C ATOM 274 O LEU A 20 4.753 3.540 2.381 1.00 0.00 O ATOM 275 CB LEU A 20 2.202 2.473 0.913 1.00 0.00 C ATOM 276 CG LEU A 20 1.980 1.888 2.309 1.00 0.00 C ATOM 277 CD1 LEU A 20 2.407 2.879 3.394 1.00 0.00 C ATOM 278 CD2 LEU A 20 0.531 1.432 2.488 1.00 0.00 C ATOM 0 H LEU A 20 3.566 0.642 -0.279 1.00 0.00 H new ATOM 0 HA LEU A 20 3.737 3.577 -0.013 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.745 3.462 0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.672 1.851 0.192 1.00 0.00 H new ATOM 0 HG LEU A 20 2.611 1.005 2.413 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.239 2.438 4.376 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.465 3.112 3.278 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.822 3.794 3.302 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.400 1.020 3.489 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.137 2.283 2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.296 0.667 1.747 1.00 0.00 H new ATOM 289 N PHE A 21 5.394 1.480 1.706 1.00 0.00 N ATOM 290 CA PHE A 21 6.388 1.323 2.754 1.00 0.00 C ATOM 291 C PHE A 21 7.673 2.078 2.406 1.00 0.00 C ATOM 292 O PHE A 21 8.487 2.362 3.284 1.00 0.00 O ATOM 293 CB PHE A 21 6.700 -0.171 2.856 1.00 0.00 C ATOM 294 CG PHE A 21 6.053 -0.861 4.059 1.00 0.00 C ATOM 295 CD1 PHE A 21 4.790 -1.355 3.962 1.00 0.00 C ATOM 296 CD2 PHE A 21 6.741 -0.980 5.226 1.00 0.00 C ATOM 297 CE1 PHE A 21 4.189 -1.994 5.078 1.00 0.00 C ATOM 298 CE2 PHE A 21 6.141 -1.620 6.342 1.00 0.00 C ATOM 299 CZ PHE A 21 4.877 -2.114 6.245 1.00 0.00 C ATOM 0 H PHE A 21 5.317 0.687 1.070 1.00 0.00 H new ATOM 0 HA PHE A 21 6.005 1.723 3.693 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.365 -0.665 1.944 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.781 -0.303 2.912 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.244 -1.261 3.035 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.744 -0.587 5.304 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.185 -2.385 5.000 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.688 -1.715 7.268 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.420 -2.601 7.094 1.00 0.00 H new ATOM 308 N LYS A 22 7.816 2.380 1.124 1.00 0.00 N ATOM 309 CA LYS A 22 8.989 3.096 0.650 1.00 0.00 C ATOM 310 C LYS A 22 9.167 4.374 1.471 1.00 0.00 C ATOM 311 O LYS A 22 10.260 4.937 1.521 1.00 0.00 O ATOM 312 CB LYS A 22 8.892 3.342 -0.857 1.00 0.00 C ATOM 313 CG LYS A 22 8.439 4.774 -1.151 1.00 0.00 C ATOM 314 CD LYS A 22 6.922 4.909 -1.003 1.00 0.00 C ATOM 315 CE LYS A 22 6.539 6.324 -0.565 1.00 0.00 C ATOM 316 NZ LYS A 22 5.986 7.087 -1.706 1.00 0.00 N ATOM 0 H LYS A 22 7.139 2.142 0.399 1.00 0.00 H new ATOM 0 HA LYS A 22 9.887 2.496 0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.861 3.161 -1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.189 2.636 -1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.937 5.464 -0.470 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.736 5.053 -2.162 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.438 4.674 -1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.558 4.187 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.804 6.276 0.239 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.414 6.837 -0.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.731 8.045 -1.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.699 7.148 -2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.139 6.605 -2.068 1.00 0.00 H new ATOM 326 N LYS A 23 8.078 4.794 2.098 1.00 0.00 N ATOM 327 CA LYS A 23 8.101 5.995 2.915 1.00 0.00 C ATOM 328 C LYS A 23 8.342 5.608 4.376 1.00 0.00 C ATOM 329 O LYS A 23 9.004 6.337 5.113 1.00 0.00 O ATOM 330 CB LYS A 23 6.828 6.815 2.698 1.00 0.00 C ATOM 331 CG LYS A 23 5.580 5.969 2.957 1.00 0.00 C ATOM 332 CD LYS A 23 4.553 6.744 3.786 1.00 0.00 C ATOM 333 CE LYS A 23 3.502 7.397 2.886 1.00 0.00 C ATOM 334 NZ LYS A 23 3.548 8.871 3.023 1.00 0.00 N ATOM 0 H LYS A 23 7.174 4.324 2.057 1.00 0.00 H new ATOM 0 HA LYS A 23 8.925 6.643 2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.830 7.679 3.362 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.807 7.197 1.678 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.135 5.671 2.008 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.859 5.054 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.066 6.070 4.490 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.059 7.509 4.375 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.678 7.116 1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.510 7.032 3.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.829 9.300 2.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.358 9.134 4.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.490 9.216 2.748 1.00 0.00 H new ATOM 344 N TRP A 24 7.792 4.463 4.750 1.00 0.00 N ATOM 345 CA TRP A 24 7.939 3.970 6.108 1.00 0.00 C ATOM 346 C TRP A 24 9.405 3.585 6.316 1.00 0.00 C ATOM 347 O TRP A 24 10.085 4.154 7.169 1.00 0.00 O ATOM 348 CB TRP A 24 6.974 2.815 6.381 1.00 0.00 C ATOM 349 CG TRP A 24 5.497 3.207 6.308 1.00 0.00 C ATOM 350 CD1 TRP A 24 4.975 4.400 5.987 1.00 0.00 C ATOM 351 CD2 TRP A 24 4.365 2.352 6.575 1.00 0.00 C ATOM 352 NE1 TRP A 24 3.596 4.376 6.028 1.00 0.00 N ATOM 353 CE2 TRP A 24 3.213 3.091 6.397 1.00 0.00 C ATOM 354 CE3 TRP A 24 4.317 0.999 6.954 1.00 0.00 C ATOM 355 CZ2 TRP A 24 1.929 2.563 6.576 1.00 0.00 C ATOM 356 CZ3 TRP A 24 3.026 0.486 7.129 1.00 0.00 C ATOM 357 CH2 TRP A 24 1.857 1.217 6.953 1.00 0.00 C ATOM 0 H TRP A 24 7.243 3.862 4.135 1.00 0.00 H new ATOM 0 HA TRP A 24 7.676 4.745 6.829 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.164 2.019 5.661 1.00 0.00 H new ATOM 0 HB3 TRP A 24 7.182 2.407 7.370 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.560 5.270 5.729 1.00 0.00 H new ATOM 0 HE1 TRP A 24 2.972 5.157 5.825 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.206 0.403 7.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.042 3.162 6.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 2.932 -0.550 7.421 1.00 0.00 H new ATOM 0 HH2 TRP A 24 0.896 0.748 7.107 1.00 0.00 H new ATOM 367 N GLY A 25 9.849 2.621 5.522 1.00 0.00 N ATOM 368 CA GLY A 25 11.222 2.155 5.609 1.00 0.00 C ATOM 369 C GLY A 25 11.378 1.113 6.718 1.00 0.00 C ATOM 370 O GLY A 25 10.394 0.703 7.332 1.00 0.00 O ATOM 0 H GLY A 25 9.282 2.151 4.816 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.525 1.724 4.655 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.885 2.999 5.802 1.00 0.00 H new ATOM 374 N TRP A 26 12.622 0.716 6.942 1.00 0.00 N ATOM 375 CA TRP A 26 12.919 -0.271 7.967 1.00 0.00 C ATOM 376 C TRP A 26 11.984 -1.464 7.761 1.00 0.00 C ATOM 377 O TRP A 26 11.100 -1.712 8.580 1.00 0.00 O ATOM 378 CB TRP A 26 12.809 0.341 9.365 1.00 0.00 C ATOM 379 CG TRP A 26 13.323 -0.565 10.485 1.00 0.00 C ATOM 380 CD1 TRP A 26 14.283 -1.499 10.415 1.00 0.00 C ATOM 381 CD2 TRP A 26 12.864 -0.589 11.852 1.00 0.00 C ATOM 382 NE1 TRP A 26 14.474 -2.119 11.632 1.00 0.00 N ATOM 383 CE2 TRP A 26 13.584 -1.549 12.534 1.00 0.00 C ATOM 384 CE3 TRP A 26 11.872 0.175 12.492 1.00 0.00 C ATOM 385 CZ2 TRP A 26 13.389 -1.832 13.892 1.00 0.00 C ATOM 386 CZ3 TRP A 26 11.689 -0.121 13.848 1.00 0.00 C ATOM 387 CH2 TRP A 26 12.406 -1.083 14.549 1.00 0.00 C ATOM 0 H TRP A 26 13.436 1.059 6.432 1.00 0.00 H new ATOM 0 HA TRP A 26 13.949 -0.618 7.881 1.00 0.00 H new ATOM 0 HB2 TRP A 26 13.366 1.277 9.385 1.00 0.00 H new ATOM 0 HB3 TRP A 26 11.765 0.587 9.561 1.00 0.00 H new ATOM 0 HD1 TRP A 26 14.837 -1.736 9.518 1.00 0.00 H new ATOM 0 HE1 TRP A 26 15.145 -2.860 11.833 1.00 0.00 H new ATOM 0 HE3 TRP A 26 11.297 0.931 11.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 13.966 -2.587 14.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 10.938 0.437 14.387 1.00 0.00 H new ATOM 0 HH2 TRP A 26 12.206 -1.252 15.597 1.00 0.00 H new TER 397 TRP A 26