USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 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+ 169:sc= -0.354 (180deg=-0.435) 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 29:sc= 0.0722 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= -0.0115 X(o=-0.011,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 130:sc= -0.217 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc=-0.00848 K(o=-0.0085,f=-0.71) 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+ 159:sc= -0.626 (180deg=-1.21) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0971) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.387 6.151 6.567 1.00 0.00 N ATOM 2 CA LYS A 1 -9.052 7.562 6.646 1.00 0.00 C ATOM 3 C LYS A 1 -10.329 8.394 6.518 1.00 0.00 C ATOM 4 O LYS A 1 -10.585 9.273 7.340 1.00 0.00 O ATOM 5 CB LYS A 1 -7.981 7.917 5.610 1.00 0.00 C ATOM 6 CG LYS A 1 -8.470 7.616 4.192 1.00 0.00 C ATOM 7 CD LYS A 1 -7.361 7.863 3.167 1.00 0.00 C ATOM 8 CE LYS A 1 -7.179 6.648 2.254 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.222 6.955 1.168 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.516 5.592 6.466 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.884 5.863 7.434 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.001 5.986 5.744 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.615 7.795 7.617 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.725 8.973 5.694 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.072 7.351 5.813 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.803 6.580 4.130 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.331 8.242 3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.604 8.740 2.567 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.425 8.078 3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.818 5.799 2.835 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.140 6.358 1.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.110 6.120 0.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.581 7.751 0.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.301 7.210 1.579 1.00 0.00 H new ATOM 19 N SER A 2 -11.096 8.087 5.483 1.00 0.00 N ATOM 20 CA SER A 2 -12.341 8.795 5.238 1.00 0.00 C ATOM 21 C SER A 2 -13.335 7.876 4.526 1.00 0.00 C ATOM 22 O SER A 2 -14.428 7.626 5.032 1.00 0.00 O ATOM 23 CB SER A 2 -12.102 10.060 4.412 1.00 0.00 C ATOM 24 OG SER A 2 -13.258 10.892 4.361 1.00 0.00 O ATOM 0 H SER A 2 -10.880 7.357 4.804 1.00 0.00 H new ATOM 0 HA SER A 2 -12.758 9.095 6.199 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.271 10.620 4.840 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.811 9.782 3.399 1.00 0.00 H new ATOM 0 HG SER A 2 -13.064 11.690 3.826 1.00 0.00 H new ATOM 29 N SER A 3 -12.920 7.398 3.362 1.00 0.00 N ATOM 30 CA SER A 3 -13.760 6.511 2.574 1.00 0.00 C ATOM 31 C SER A 3 -12.890 5.543 1.770 1.00 0.00 C ATOM 32 O SER A 3 -11.860 5.936 1.225 1.00 0.00 O ATOM 33 CB SER A 3 -14.674 7.306 1.639 1.00 0.00 C ATOM 34 OG SER A 3 -15.910 7.646 2.262 1.00 0.00 O ATOM 0 H SER A 3 -12.013 7.608 2.945 1.00 0.00 H new ATOM 0 HA SER A 3 -14.390 5.941 3.256 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.165 8.216 1.322 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.870 6.721 0.740 1.00 0.00 H new ATOM 0 HG SER A 3 -15.778 7.722 3.230 1.00 0.00 H new ATOM 39 N ALA A 4 -13.337 4.297 1.722 1.00 0.00 N ATOM 40 CA ALA A 4 -12.613 3.270 0.994 1.00 0.00 C ATOM 41 C ALA A 4 -13.608 2.389 0.237 1.00 0.00 C ATOM 42 O ALA A 4 -14.638 2.870 -0.232 1.00 0.00 O ATOM 43 CB ALA A 4 -11.748 2.467 1.969 1.00 0.00 C ATOM 0 H ALA A 4 -14.192 3.976 2.176 1.00 0.00 H new ATOM 0 HA ALA A 4 -11.945 3.720 0.259 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.204 1.696 1.423 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.038 3.133 2.459 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -12.385 1.999 2.720 1.00 0.00 H new ATOM 49 N TYR A 5 -13.266 1.112 0.141 1.00 0.00 N ATOM 50 CA TYR A 5 -14.117 0.159 -0.551 1.00 0.00 C ATOM 51 C TYR A 5 -14.453 0.649 -1.961 1.00 0.00 C ATOM 52 O TYR A 5 -15.433 0.205 -2.559 1.00 0.00 O ATOM 53 CB TYR A 5 -15.407 0.075 0.267 1.00 0.00 C ATOM 54 CG TYR A 5 -15.424 -1.069 1.284 1.00 0.00 C ATOM 55 CD1 TYR A 5 -15.163 -2.361 0.875 1.00 0.00 C ATOM 56 CD2 TYR A 5 -15.699 -0.808 2.611 1.00 0.00 C ATOM 57 CE1 TYR A 5 -15.180 -3.436 1.833 1.00 0.00 C ATOM 58 CE2 TYR A 5 -15.716 -1.883 3.569 1.00 0.00 C ATOM 59 CZ TYR A 5 -15.455 -3.144 3.131 1.00 0.00 C ATOM 60 OH TYR A 5 -15.470 -4.160 4.036 1.00 0.00 O ATOM 0 H TYR A 5 -12.411 0.715 0.531 1.00 0.00 H new ATOM 0 HA TYR A 5 -13.618 -0.805 -0.645 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -15.554 1.018 0.793 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -16.250 -0.045 -0.414 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -14.946 -2.566 -0.163 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -15.902 0.203 2.931 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -14.979 -4.452 1.526 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.931 -1.693 4.610 1.00 0.00 H new ATOM 0 HH TYR A 5 -15.680 -3.804 4.924 1.00 0.00 H new ATOM 69 N SER A 6 -13.622 1.555 -2.452 1.00 0.00 N ATOM 70 CA SER A 6 -13.819 2.109 -3.782 1.00 0.00 C ATOM 71 C SER A 6 -12.681 1.670 -4.706 1.00 0.00 C ATOM 72 O SER A 6 -12.759 1.848 -5.920 1.00 0.00 O ATOM 73 CB SER A 6 -13.904 3.636 -3.734 1.00 0.00 C ATOM 74 OG SER A 6 -14.938 4.139 -4.577 1.00 0.00 O ATOM 0 H SER A 6 -12.810 1.920 -1.954 1.00 0.00 H new ATOM 0 HA SER A 6 -14.763 1.731 -4.174 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.084 3.957 -2.708 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.948 4.062 -4.038 1.00 0.00 H new ATOM 0 HG SER A 6 -14.962 5.117 -4.518 1.00 0.00 H new ATOM 79 N LEU A 7 -11.651 1.103 -4.094 1.00 0.00 N ATOM 80 CA LEU A 7 -10.499 0.636 -4.848 1.00 0.00 C ATOM 81 C LEU A 7 -9.679 -0.319 -3.978 1.00 0.00 C ATOM 82 O LEU A 7 -9.469 -1.474 -4.346 1.00 0.00 O ATOM 83 CB LEU A 7 -9.695 1.822 -5.385 1.00 0.00 C ATOM 84 CG LEU A 7 -8.173 1.661 -5.372 1.00 0.00 C ATOM 85 CD1 LEU A 7 -7.715 0.704 -6.476 1.00 0.00 C ATOM 86 CD2 LEU A 7 -7.477 3.020 -5.466 1.00 0.00 C ATOM 0 H LEU A 7 -11.590 0.957 -3.086 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.819 0.074 -5.725 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.011 2.016 -6.410 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.952 2.705 -4.800 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.884 1.217 -4.419 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.630 0.606 -6.446 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.172 -0.274 -6.323 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.017 1.097 -7.447 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.396 2.877 -5.455 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.768 3.514 -6.393 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.770 3.638 -4.617 1.00 0.00 H new ATOM 97 N GLN A 8 -9.241 0.197 -2.839 1.00 0.00 N ATOM 98 CA GLN A 8 -8.449 -0.596 -1.913 1.00 0.00 C ATOM 99 C GLN A 8 -9.338 -1.610 -1.190 1.00 0.00 C ATOM 100 O GLN A 8 -10.547 -1.417 -1.084 1.00 0.00 O ATOM 101 CB GLN A 8 -7.712 0.300 -0.915 1.00 0.00 C ATOM 102 CG GLN A 8 -8.698 0.999 0.025 1.00 0.00 C ATOM 103 CD GLN A 8 -8.125 2.323 0.534 1.00 0.00 C ATOM 104 OE1 GLN A 8 -7.146 2.366 1.262 1.00 0.00 O ATOM 105 NE2 GLN A 8 -8.785 3.396 0.111 1.00 0.00 N ATOM 0 H GLN A 8 -9.419 1.154 -2.536 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.697 -1.143 -2.482 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.010 -0.298 -0.333 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.126 1.045 -1.453 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -9.637 1.182 -0.498 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.925 0.348 0.869 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.597 3.289 -0.497 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.480 4.327 0.394 1.00 0.00 H new ATOM 112 N MET A 9 -8.702 -2.669 -0.710 1.00 0.00 N ATOM 113 CA MET A 9 -9.419 -3.713 0.001 1.00 0.00 C ATOM 114 C MET A 9 -8.460 -4.800 0.492 1.00 0.00 C ATOM 115 O MET A 9 -8.615 -5.317 1.597 1.00 0.00 O ATOM 116 CB MET A 9 -10.466 -4.335 -0.925 1.00 0.00 C ATOM 117 CG MET A 9 -9.815 -4.884 -2.197 1.00 0.00 C ATOM 118 SD MET A 9 -9.437 -6.616 -1.989 1.00 0.00 S ATOM 119 CE MET A 9 -9.022 -7.046 -3.672 1.00 0.00 C ATOM 0 H MET A 9 -7.698 -2.826 -0.800 1.00 0.00 H new ATOM 0 HA MET A 9 -9.907 -3.267 0.868 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.987 -5.138 -0.403 1.00 0.00 H new ATOM 0 HB3 MET A 9 -11.214 -3.587 -1.188 1.00 0.00 H new ATOM 0 HG2 MET A 9 -10.485 -4.749 -3.046 1.00 0.00 H new ATOM 0 HG3 MET A 9 -8.904 -4.328 -2.418 1.00 0.00 H new ATOM 0 HE1 MET A 9 -8.758 -8.102 -3.723 1.00 0.00 H new ATOM 0 HE2 MET A 9 -9.878 -6.854 -4.318 1.00 0.00 H new ATOM 0 HE3 MET A 9 -8.175 -6.444 -4.003 1.00 0.00 H new ATOM 127 N GLY A 10 -7.490 -5.114 -0.355 1.00 0.00 N ATOM 128 CA GLY A 10 -6.506 -6.130 -0.021 1.00 0.00 C ATOM 129 C GLY A 10 -5.534 -6.354 -1.181 1.00 0.00 C ATOM 130 O GLY A 10 -5.270 -7.492 -1.563 1.00 0.00 O ATOM 0 H GLY A 10 -7.365 -4.683 -1.271 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.953 -5.827 0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.011 -7.065 0.221 1.00 0.00 H new ATOM 134 N ALA A 11 -5.029 -5.248 -1.709 1.00 0.00 N ATOM 135 CA ALA A 11 -4.092 -5.309 -2.818 1.00 0.00 C ATOM 136 C ALA A 11 -3.245 -4.035 -2.834 1.00 0.00 C ATOM 137 O ALA A 11 -2.084 -4.052 -2.426 1.00 0.00 O ATOM 138 CB ALA A 11 -4.860 -5.515 -4.125 1.00 0.00 C ATOM 0 H ALA A 11 -5.251 -4.305 -1.389 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.414 -6.155 -2.702 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.157 -5.561 -4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.422 -6.447 -4.074 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.549 -4.684 -4.277 1.00 0.00 H new ATOM 144 N THR A 12 -3.857 -2.962 -3.310 1.00 0.00 N ATOM 145 CA THR A 12 -3.173 -1.682 -3.385 1.00 0.00 C ATOM 146 C THR A 12 -2.359 -1.437 -2.113 1.00 0.00 C ATOM 147 O THR A 12 -1.187 -1.068 -2.183 1.00 0.00 O ATOM 148 CB THR A 12 -4.222 -0.600 -3.652 1.00 0.00 C ATOM 149 OG1 THR A 12 -5.074 -0.653 -2.511 1.00 0.00 O ATOM 150 CG2 THR A 12 -5.143 -0.953 -4.821 1.00 0.00 C ATOM 0 H THR A 12 -4.819 -2.952 -3.648 1.00 0.00 H new ATOM 0 HA THR A 12 -2.453 -1.666 -4.203 1.00 0.00 H new ATOM 0 HB THR A 12 -3.722 0.347 -3.857 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.190 0.250 -2.147 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.868 -0.152 -4.968 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.550 -1.076 -5.727 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.668 -1.883 -4.602 1.00 0.00 H new ATOM 158 N ALA A 13 -3.010 -1.653 -0.980 1.00 0.00 N ATOM 159 CA ALA A 13 -2.361 -1.461 0.305 1.00 0.00 C ATOM 160 C ALA A 13 -0.925 -1.984 0.229 1.00 0.00 C ATOM 161 O ALA A 13 0.014 -1.292 0.622 1.00 0.00 O ATOM 162 CB ALA A 13 -3.177 -2.153 1.399 1.00 0.00 C ATOM 0 H ALA A 13 -3.981 -1.959 -0.925 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.313 -0.401 0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.689 -2.009 2.363 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.179 -1.725 1.431 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.245 -3.219 1.183 1.00 0.00 H new ATOM 168 N ILE A 14 -0.799 -3.202 -0.277 1.00 0.00 N ATOM 169 CA ILE A 14 0.506 -3.826 -0.409 1.00 0.00 C ATOM 170 C ILE A 14 1.514 -2.791 -0.912 1.00 0.00 C ATOM 171 O ILE A 14 2.562 -2.590 -0.300 1.00 0.00 O ATOM 172 CB ILE A 14 0.417 -5.075 -1.289 1.00 0.00 C ATOM 173 CG1 ILE A 14 -0.520 -6.114 -0.672 1.00 0.00 C ATOM 174 CG2 ILE A 14 1.807 -5.649 -1.568 1.00 0.00 C ATOM 175 CD1 ILE A 14 -1.274 -6.887 -1.756 1.00 0.00 C ATOM 0 H ILE A 14 -1.580 -3.773 -0.600 1.00 0.00 H new ATOM 0 HA ILE A 14 0.861 -4.172 0.562 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.010 -4.787 -2.250 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.055 -6.808 -0.059 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.232 -5.619 -0.011 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.715 -6.536 -2.195 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.413 -4.902 -2.082 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.285 -5.919 -0.626 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.933 -7.619 -1.289 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.867 -6.193 -2.352 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.560 -7.400 -2.400 1.00 0.00 H new ATOM 186 N LYS A 15 1.161 -2.159 -2.023 1.00 0.00 N ATOM 187 CA LYS A 15 2.021 -1.149 -2.614 1.00 0.00 C ATOM 188 C LYS A 15 2.566 -0.239 -1.512 1.00 0.00 C ATOM 189 O LYS A 15 3.752 0.090 -1.503 1.00 0.00 O ATOM 190 CB LYS A 15 1.280 -0.397 -3.722 1.00 0.00 C ATOM 191 CG LYS A 15 2.135 0.744 -4.277 1.00 0.00 C ATOM 192 CD LYS A 15 2.151 1.935 -3.317 1.00 0.00 C ATOM 193 CE LYS A 15 2.260 3.255 -4.083 1.00 0.00 C ATOM 194 NZ LYS A 15 2.199 4.402 -3.149 1.00 0.00 N ATOM 0 H LYS A 15 0.291 -2.328 -2.528 1.00 0.00 H new ATOM 0 HA LYS A 15 2.880 -1.615 -3.096 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.023 -1.087 -4.525 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.344 0.002 -3.332 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.153 0.392 -4.443 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.745 1.058 -5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.242 1.934 -2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.990 1.840 -2.628 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.196 3.282 -4.641 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.452 3.328 -4.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.274 5.290 -3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.295 4.383 -2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.985 4.339 -2.470 1.00 0.00 H new ATOM 204 N GLN A 16 1.675 0.141 -0.609 1.00 0.00 N ATOM 205 CA GLN A 16 2.052 1.006 0.497 1.00 0.00 C ATOM 206 C GLN A 16 3.206 0.385 1.287 1.00 0.00 C ATOM 207 O GLN A 16 4.147 1.080 1.668 1.00 0.00 O ATOM 208 CB GLN A 16 0.854 1.288 1.405 1.00 0.00 C ATOM 209 CG GLN A 16 0.928 0.452 2.685 1.00 0.00 C ATOM 210 CD GLN A 16 -0.316 0.665 3.550 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.443 0.614 3.086 1.00 0.00 O ATOM 212 NE2 GLN A 16 -0.050 0.902 4.831 1.00 0.00 N ATOM 0 H GLN A 16 0.693 -0.134 -0.620 1.00 0.00 H new ATOM 0 HA GLN A 16 2.389 1.959 0.089 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.827 2.348 1.659 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.071 1.064 0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.022 -0.604 2.430 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.820 0.724 3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.917 0.931 5.154 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.813 1.054 5.491 1.00 0.00 H new ATOM 219 N VAL A 17 3.096 -0.916 1.510 1.00 0.00 N ATOM 220 CA VAL A 17 4.118 -1.638 2.248 1.00 0.00 C ATOM 221 C VAL A 17 5.482 -1.382 1.604 1.00 0.00 C ATOM 222 O VAL A 17 6.497 -1.319 2.296 1.00 0.00 O ATOM 223 CB VAL A 17 3.761 -3.124 2.320 1.00 0.00 C ATOM 224 CG1 VAL A 17 4.187 -3.854 1.045 1.00 0.00 C ATOM 225 CG2 VAL A 17 4.377 -3.776 3.559 1.00 0.00 C ATOM 0 H VAL A 17 2.314 -1.489 1.192 1.00 0.00 H new ATOM 0 HA VAL A 17 4.171 -1.280 3.276 1.00 0.00 H new ATOM 0 HB VAL A 17 2.677 -3.204 2.404 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.921 -4.908 1.123 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.679 -3.414 0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.265 -3.760 0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.108 -4.832 3.586 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.462 -3.679 3.520 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.001 -3.282 4.455 1.00 0.00 H new ATOM 235 N LYS A 18 5.462 -1.241 0.287 1.00 0.00 N ATOM 236 CA LYS A 18 6.685 -0.995 -0.459 1.00 0.00 C ATOM 237 C LYS A 18 7.254 0.368 -0.058 1.00 0.00 C ATOM 238 O LYS A 18 8.469 0.532 0.042 1.00 0.00 O ATOM 239 CB LYS A 18 6.435 -1.139 -1.961 1.00 0.00 C ATOM 240 CG LYS A 18 7.119 -0.015 -2.741 1.00 0.00 C ATOM 241 CD LYS A 18 6.227 1.226 -2.811 1.00 0.00 C ATOM 242 CE LYS A 18 5.412 1.245 -4.105 1.00 0.00 C ATOM 243 NZ LYS A 18 6.192 1.866 -5.199 1.00 0.00 N ATOM 0 H LYS A 18 4.618 -1.292 -0.283 1.00 0.00 H new ATOM 0 HA LYS A 18 7.439 -1.742 -0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.808 -2.104 -2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.363 -1.123 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.065 0.240 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.352 -0.357 -3.749 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.554 1.243 -1.953 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.842 2.124 -2.752 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.133 0.228 -4.381 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.486 1.799 -3.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.624 1.871 -6.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.437 2.843 -4.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.064 1.321 -5.357 1.00 0.00 H new ATOM 253 N LYS A 19 6.349 1.310 0.160 1.00 0.00 N ATOM 254 CA LYS A 19 6.746 2.654 0.548 1.00 0.00 C ATOM 255 C LYS A 19 7.388 2.611 1.936 1.00 0.00 C ATOM 256 O LYS A 19 8.074 3.551 2.336 1.00 0.00 O ATOM 257 CB LYS A 19 5.558 3.613 0.449 1.00 0.00 C ATOM 258 CG LYS A 19 5.494 4.532 1.671 1.00 0.00 C ATOM 259 CD LYS A 19 4.935 3.790 2.887 1.00 0.00 C ATOM 260 CE LYS A 19 3.466 4.148 3.122 1.00 0.00 C ATOM 261 NZ LYS A 19 3.356 5.421 3.867 1.00 0.00 N ATOM 0 H LYS A 19 5.342 1.170 0.076 1.00 0.00 H new ATOM 0 HA LYS A 19 7.498 3.043 -0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.644 4.212 -0.457 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.632 3.044 0.368 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.491 4.911 1.898 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.868 5.396 1.448 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.031 2.715 2.737 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.520 4.042 3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.949 4.233 2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.976 3.350 3.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.353 5.649 4.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.832 5.327 4.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.806 6.183 3.321 1.00 0.00 H new ATOM 271 N LEU A 20 7.145 1.510 2.632 1.00 0.00 N ATOM 272 CA LEU A 20 7.690 1.332 3.966 1.00 0.00 C ATOM 273 C LEU A 20 8.980 0.514 3.881 1.00 0.00 C ATOM 274 O LEU A 20 9.764 0.484 4.827 1.00 0.00 O ATOM 275 CB LEU A 20 6.639 0.727 4.900 1.00 0.00 C ATOM 276 CG LEU A 20 6.855 -0.736 5.294 1.00 0.00 C ATOM 277 CD1 LEU A 20 8.024 -0.873 6.270 1.00 0.00 C ATOM 278 CD2 LEU A 20 5.568 -1.349 5.850 1.00 0.00 C ATOM 0 H LEU A 20 6.577 0.732 2.296 1.00 0.00 H new ATOM 0 HA LEU A 20 7.951 2.297 4.401 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.602 1.326 5.810 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.663 0.814 4.422 1.00 0.00 H new ATOM 0 HG LEU A 20 7.117 -1.297 4.397 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.156 -1.922 6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.935 -0.499 5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.816 -0.296 7.171 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.748 -2.389 6.122 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.251 -0.792 6.732 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.786 -1.303 5.092 1.00 0.00 H new ATOM 289 N PHE A 21 9.159 -0.130 2.737 1.00 0.00 N ATOM 290 CA PHE A 21 10.340 -0.946 2.514 1.00 0.00 C ATOM 291 C PHE A 21 11.610 -0.095 2.546 1.00 0.00 C ATOM 292 O PHE A 21 12.709 -0.617 2.728 1.00 0.00 O ATOM 293 CB PHE A 21 10.196 -1.574 1.126 1.00 0.00 C ATOM 294 CG PHE A 21 10.468 -3.079 1.092 1.00 0.00 C ATOM 295 CD1 PHE A 21 9.669 -3.930 1.790 1.00 0.00 C ATOM 296 CD2 PHE A 21 11.508 -3.567 0.363 1.00 0.00 C ATOM 297 CE1 PHE A 21 9.921 -5.327 1.759 1.00 0.00 C ATOM 298 CE2 PHE A 21 11.760 -4.963 0.332 1.00 0.00 C ATOM 299 CZ PHE A 21 10.962 -5.814 1.029 1.00 0.00 C ATOM 0 H PHE A 21 8.505 -0.103 1.954 1.00 0.00 H new ATOM 0 HA PHE A 21 10.422 -1.701 3.296 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.187 -1.389 0.758 1.00 0.00 H new ATOM 0 HB3 PHE A 21 10.881 -1.076 0.440 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.843 -3.543 2.368 1.00 0.00 H new ATOM 0 HD2 PHE A 21 12.142 -2.892 -0.192 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.287 -6.003 2.314 1.00 0.00 H new ATOM 0 HE2 PHE A 21 12.586 -5.349 -0.246 1.00 0.00 H new ATOM 0 HZ PHE A 21 11.154 -6.877 1.004 1.00 0.00 H new ATOM 308 N LYS A 22 11.418 1.204 2.365 1.00 0.00 N ATOM 309 CA LYS A 22 12.534 2.134 2.371 1.00 0.00 C ATOM 310 C LYS A 22 13.133 2.196 3.777 1.00 0.00 C ATOM 311 O LYS A 22 14.159 2.842 3.991 1.00 0.00 O ATOM 312 CB LYS A 22 12.099 3.497 1.827 1.00 0.00 C ATOM 313 CG LYS A 22 10.655 3.809 2.222 1.00 0.00 C ATOM 314 CD LYS A 22 10.434 3.580 3.719 1.00 0.00 C ATOM 315 CE LYS A 22 11.281 4.546 4.552 1.00 0.00 C ATOM 316 NZ LYS A 22 11.352 5.870 3.896 1.00 0.00 N ATOM 0 H LYS A 22 10.506 1.634 2.213 1.00 0.00 H new ATOM 0 HA LYS A 22 13.322 1.787 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.761 4.274 2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.193 3.506 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.421 4.843 1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.974 3.180 1.650 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.379 3.715 3.960 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.690 2.552 3.975 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.851 4.650 5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.285 4.142 4.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.605 6.593 4.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.073 5.848 3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.427 6.101 3.480 1.00 0.00 H new ATOM 326 N LYS A 23 12.469 1.516 4.699 1.00 0.00 N ATOM 327 CA LYS A 23 12.923 1.486 6.080 1.00 0.00 C ATOM 328 C LYS A 23 13.260 0.045 6.469 1.00 0.00 C ATOM 329 O LYS A 23 14.105 -0.187 7.333 1.00 0.00 O ATOM 330 CB LYS A 23 11.893 2.146 6.998 1.00 0.00 C ATOM 331 CG LYS A 23 10.660 1.257 7.167 1.00 0.00 C ATOM 332 CD LYS A 23 10.311 1.080 8.647 1.00 0.00 C ATOM 333 CE LYS A 23 9.458 2.245 9.153 1.00 0.00 C ATOM 334 NZ LYS A 23 10.320 3.347 9.636 1.00 0.00 N ATOM 0 H LYS A 23 11.620 0.981 4.518 1.00 0.00 H new ATOM 0 HA LYS A 23 13.836 2.070 6.194 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.341 2.341 7.972 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.597 3.110 6.584 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.814 1.698 6.640 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.845 0.283 6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.773 0.143 8.788 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.227 1.013 9.235 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.812 2.605 8.352 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.808 1.904 9.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.737 4.053 10.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.033 2.968 10.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.797 3.795 8.827 1.00 0.00 H new ATOM 344 N TRP A 24 12.580 -0.885 5.815 1.00 0.00 N ATOM 345 CA TRP A 24 12.796 -2.297 6.083 1.00 0.00 C ATOM 346 C TRP A 24 13.976 -2.766 5.227 1.00 0.00 C ATOM 347 O TRP A 24 15.044 -3.074 5.752 1.00 0.00 O ATOM 348 CB TRP A 24 11.520 -3.103 5.835 1.00 0.00 C ATOM 349 CG TRP A 24 10.513 -3.045 6.986 1.00 0.00 C ATOM 350 CD1 TRP A 24 10.622 -2.378 8.143 1.00 0.00 C ATOM 351 CD2 TRP A 24 9.234 -3.709 7.043 1.00 0.00 C ATOM 352 NE1 TRP A 24 9.509 -2.563 8.939 1.00 0.00 N ATOM 353 CE2 TRP A 24 8.639 -3.398 8.248 1.00 0.00 C ATOM 354 CE3 TRP A 24 8.600 -4.545 6.107 1.00 0.00 C ATOM 355 CZ2 TRP A 24 7.380 -3.880 8.630 1.00 0.00 C ATOM 356 CZ3 TRP A 24 7.343 -5.019 6.504 1.00 0.00 C ATOM 357 CH2 TRP A 24 6.729 -4.715 7.713 1.00 0.00 C ATOM 0 H TRP A 24 11.879 -0.689 5.100 1.00 0.00 H new ATOM 0 HA TRP A 24 13.042 -2.457 7.133 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.041 -2.735 4.928 1.00 0.00 H new ATOM 0 HB3 TRP A 24 11.789 -4.144 5.654 1.00 0.00 H new ATOM 0 HD1 TRP A 24 11.473 -1.772 8.418 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.354 -2.161 9.864 1.00 0.00 H new ATOM 0 HE3 TRP A 24 9.047 -4.801 5.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.936 -3.622 9.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 6.813 -5.667 5.822 1.00 0.00 H new ATOM 0 HH2 TRP A 24 5.755 -5.120 7.944 1.00 0.00 H new ATOM 367 N GLY A 25 13.741 -2.803 3.924 1.00 0.00 N ATOM 368 CA GLY A 25 14.770 -3.229 2.990 1.00 0.00 C ATOM 369 C GLY A 25 15.226 -2.064 2.109 1.00 0.00 C ATOM 370 O GLY A 25 14.478 -1.599 1.252 1.00 0.00 O ATOM 0 H GLY A 25 12.853 -2.545 3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 25 15.622 -3.629 3.540 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.387 -4.035 2.364 1.00 0.00 H new ATOM 374 N TRP A 26 16.454 -1.626 2.352 1.00 0.00 N ATOM 375 CA TRP A 26 17.020 -0.525 1.592 1.00 0.00 C ATOM 376 C TRP A 26 16.734 -0.777 0.110 1.00 0.00 C ATOM 377 O TRP A 26 17.444 -1.542 -0.541 1.00 0.00 O ATOM 378 CB TRP A 26 18.510 -0.360 1.893 1.00 0.00 C ATOM 379 CG TRP A 26 18.996 1.090 1.851 1.00 0.00 C ATOM 380 CD1 TRP A 26 18.352 2.190 2.266 1.00 0.00 C ATOM 381 CD2 TRP A 26 20.265 1.558 1.345 1.00 0.00 C ATOM 382 NE1 TRP A 26 19.109 3.326 2.065 1.00 0.00 N ATOM 383 CE2 TRP A 26 20.310 2.929 1.489 1.00 0.00 C ATOM 384 CE3 TRP A 26 21.340 0.844 0.785 1.00 0.00 C ATOM 385 CZ2 TRP A 26 21.406 3.706 1.096 1.00 0.00 C ATOM 386 CZ3 TRP A 26 22.429 1.635 0.398 1.00 0.00 C ATOM 387 CH2 TRP A 26 22.489 3.017 0.536 1.00 0.00 C ATOM 0 H TRP A 26 17.072 -2.014 3.065 1.00 0.00 H new ATOM 0 HA TRP A 26 16.559 0.420 1.880 1.00 0.00 H new ATOM 0 HB2 TRP A 26 18.719 -0.774 2.879 1.00 0.00 H new ATOM 0 HB3 TRP A 26 19.083 -0.945 1.174 1.00 0.00 H new ATOM 0 HD1 TRP A 26 17.364 2.187 2.703 1.00 0.00 H new ATOM 0 HE1 TRP A 26 18.837 4.281 2.297 1.00 0.00 H new ATOM 0 HE3 TRP A 26 21.327 -0.229 0.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 21.416 4.779 1.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 23.282 1.136 -0.038 1.00 0.00 H new ATOM 0 HH2 TRP A 26 23.367 3.557 0.213 1.00 0.00 H new TER 397 TRP A 26