USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 325 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :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 SER OG : rot 180:sc= -0.081 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -48:sc= 0.548 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.39) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc=-0.00134 K(o=-0.0013,f=-0.68) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.7 X(o=-1.7,f=-1.5) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.507 K(o=-0.51,f=-2.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -37:sc= 0.258 USER MOD Single : A 38 LYS NZ :NH3+ 167:sc= 0.595 (180deg=0.38) USER MOD Single : A 39 SER OG : rot 180:sc=-0.00645 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.633 -22.767 -11.897 1.00 0.00 N ATOM 2 CA GLY A 1 -17.948 -22.256 -12.240 1.00 0.00 C ATOM 3 C GLY A 1 -17.956 -21.522 -13.566 1.00 0.00 C ATOM 4 O GLY A 1 -18.436 -20.392 -13.655 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.680 -23.260 -10.983 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.316 -23.430 -12.632 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.960 -21.977 -11.830 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.657 -23.083 -12.282 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.290 -21.583 -11.453 1.00 0.00 H new ATOM 8 N SER A 2 -17.423 -22.165 -14.600 1.00 0.00 N ATOM 9 CA SER A 2 -17.366 -21.564 -15.928 1.00 0.00 C ATOM 10 C SER A 2 -17.000 -20.085 -15.839 1.00 0.00 C ATOM 11 O SER A 2 -17.577 -19.249 -16.533 1.00 0.00 O ATOM 12 CB SER A 2 -18.710 -21.726 -16.642 1.00 0.00 C ATOM 13 OG SER A 2 -19.046 -23.094 -16.792 1.00 0.00 O ATOM 0 H SER A 2 -17.024 -23.102 -14.544 1.00 0.00 H new ATOM 0 HA SER A 2 -16.594 -22.078 -16.500 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.490 -21.217 -16.076 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.665 -21.250 -17.621 1.00 0.00 H new ATOM 0 HG SER A 2 -19.909 -23.171 -17.249 1.00 0.00 H new ATOM 19 N SER A 3 -16.035 -19.772 -14.980 1.00 0.00 N ATOM 20 CA SER A 3 -15.592 -18.394 -14.797 1.00 0.00 C ATOM 21 C SER A 3 -14.680 -17.960 -15.940 1.00 0.00 C ATOM 22 O SER A 3 -14.168 -18.790 -16.690 1.00 0.00 O ATOM 23 CB SER A 3 -14.862 -18.245 -13.461 1.00 0.00 C ATOM 24 OG SER A 3 -14.724 -16.880 -13.106 1.00 0.00 O ATOM 0 H SER A 3 -15.545 -20.453 -14.400 1.00 0.00 H new ATOM 0 HA SER A 3 -16.473 -17.752 -14.795 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.411 -18.773 -12.682 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.878 -18.708 -13.527 1.00 0.00 H new ATOM 0 HG SER A 3 -14.256 -16.811 -12.248 1.00 0.00 H new ATOM 30 N GLY A 4 -14.481 -16.652 -16.067 1.00 0.00 N ATOM 31 CA GLY A 4 -13.631 -16.129 -17.120 1.00 0.00 C ATOM 32 C GLY A 4 -12.306 -15.615 -16.594 1.00 0.00 C ATOM 33 O GLY A 4 -12.270 -14.811 -15.662 1.00 0.00 O ATOM 0 H GLY A 4 -14.894 -15.945 -15.459 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.447 -16.911 -17.856 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.151 -15.322 -17.636 1.00 0.00 H new ATOM 37 N SER A 5 -11.213 -16.080 -17.191 1.00 0.00 N ATOM 38 CA SER A 5 -9.879 -15.667 -16.774 1.00 0.00 C ATOM 39 C SER A 5 -9.783 -14.146 -16.690 1.00 0.00 C ATOM 40 O SER A 5 -9.235 -13.600 -15.732 1.00 0.00 O ATOM 41 CB SER A 5 -8.828 -16.203 -17.747 1.00 0.00 C ATOM 42 OG SER A 5 -8.962 -15.602 -19.024 1.00 0.00 O ATOM 0 H SER A 5 -11.226 -16.744 -17.966 1.00 0.00 H new ATOM 0 HA SER A 5 -9.690 -16.081 -15.784 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.830 -16.009 -17.353 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.930 -17.284 -17.838 1.00 0.00 H new ATOM 0 HG SER A 5 -8.278 -15.960 -19.627 1.00 0.00 H new ATOM 48 N SER A 6 -10.319 -13.469 -17.700 1.00 0.00 N ATOM 49 CA SER A 6 -10.291 -12.012 -17.744 1.00 0.00 C ATOM 50 C SER A 6 -10.575 -11.421 -16.367 1.00 0.00 C ATOM 51 O SER A 6 -11.702 -11.474 -15.877 1.00 0.00 O ATOM 52 CB SER A 6 -11.313 -11.491 -18.756 1.00 0.00 C ATOM 53 OG SER A 6 -11.531 -10.100 -18.592 1.00 0.00 O ATOM 0 H SER A 6 -10.778 -13.906 -18.499 1.00 0.00 H new ATOM 0 HA SER A 6 -9.293 -11.702 -18.054 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.961 -11.690 -19.768 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.255 -12.026 -18.635 1.00 0.00 H new ATOM 0 HG SER A 6 -12.187 -9.792 -19.252 1.00 0.00 H new ATOM 59 N GLY A 7 -9.542 -10.858 -15.746 1.00 0.00 N ATOM 60 CA GLY A 7 -9.700 -10.265 -14.431 1.00 0.00 C ATOM 61 C GLY A 7 -8.648 -10.742 -13.450 1.00 0.00 C ATOM 62 O GLY A 7 -8.873 -11.693 -12.700 1.00 0.00 O ATOM 0 H GLY A 7 -8.599 -10.802 -16.131 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.647 -9.180 -14.517 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.690 -10.506 -14.043 1.00 0.00 H new ATOM 66 N HIS A 8 -7.494 -10.082 -13.455 1.00 0.00 N ATOM 67 CA HIS A 8 -6.402 -10.445 -12.559 1.00 0.00 C ATOM 68 C HIS A 8 -6.146 -9.340 -11.539 1.00 0.00 C ATOM 69 O HIS A 8 -5.274 -8.492 -11.731 1.00 0.00 O ATOM 70 CB HIS A 8 -5.128 -10.721 -13.359 1.00 0.00 C ATOM 71 CG HIS A 8 -5.362 -11.529 -14.598 1.00 0.00 C ATOM 72 ND1 HIS A 8 -4.790 -11.225 -15.815 1.00 0.00 N ATOM 73 CD2 HIS A 8 -6.111 -12.638 -14.803 1.00 0.00 C ATOM 74 CE1 HIS A 8 -5.177 -12.111 -16.715 1.00 0.00 C ATOM 75 NE2 HIS A 8 -5.979 -12.980 -16.126 1.00 0.00 N ATOM 0 H HIS A 8 -7.291 -9.293 -14.069 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.690 -11.350 -12.024 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.670 -9.772 -13.636 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.415 -11.245 -12.722 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -6.702 -13.157 -14.063 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.887 -12.123 -17.755 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.427 -13.776 -16.580 1.00 0.00 H new ATOM 83 N THR A 9 -6.913 -9.354 -10.453 1.00 0.00 N ATOM 84 CA THR A 9 -6.772 -8.353 -9.404 1.00 0.00 C ATOM 85 C THR A 9 -7.165 -8.921 -8.045 1.00 0.00 C ATOM 86 O THR A 9 -8.066 -9.754 -7.947 1.00 0.00 O ATOM 87 CB THR A 9 -7.631 -7.108 -9.695 1.00 0.00 C ATOM 88 OG1 THR A 9 -7.371 -6.094 -8.718 1.00 0.00 O ATOM 89 CG2 THR A 9 -9.111 -7.459 -9.688 1.00 0.00 C ATOM 0 H THR A 9 -7.639 -10.049 -10.278 1.00 0.00 H new ATOM 0 HA THR A 9 -5.721 -8.063 -9.384 1.00 0.00 H new ATOM 0 HB THR A 9 -7.367 -6.734 -10.684 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.920 -5.305 -8.911 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.698 -6.564 -9.896 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.311 -8.210 -10.453 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.386 -7.855 -8.710 1.00 0.00 H new ATOM 97 N ARG A 10 -6.483 -8.466 -6.999 1.00 0.00 N ATOM 98 CA ARG A 10 -6.761 -8.930 -5.645 1.00 0.00 C ATOM 99 C ARG A 10 -7.921 -8.152 -5.031 1.00 0.00 C ATOM 100 O ARG A 10 -8.195 -7.015 -5.418 1.00 0.00 O ATOM 101 CB ARG A 10 -5.516 -8.787 -4.768 1.00 0.00 C ATOM 102 CG ARG A 10 -5.479 -9.759 -3.599 1.00 0.00 C ATOM 103 CD ARG A 10 -5.174 -11.175 -4.062 1.00 0.00 C ATOM 104 NE ARG A 10 -3.766 -11.346 -4.409 1.00 0.00 N ATOM 105 CZ ARG A 10 -2.801 -11.505 -3.510 1.00 0.00 C ATOM 106 NH1 ARG A 10 -3.092 -11.515 -2.216 1.00 0.00 N ATOM 107 NH2 ARG A 10 -1.543 -11.655 -3.904 1.00 0.00 N ATOM 0 H ARG A 10 -5.734 -7.777 -7.063 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.040 -9.982 -5.699 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.629 -8.938 -5.383 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.468 -7.768 -4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.723 -9.439 -2.882 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.438 -9.743 -3.080 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.441 -11.879 -3.274 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.792 -11.415 -4.927 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.509 -11.343 -5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.058 -11.401 -1.910 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.350 -11.637 -1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.316 -11.648 -4.898 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.803 -11.777 -3.213 1.00 0.00 H new ATOM 121 N LYS A 11 -8.600 -8.771 -4.071 1.00 0.00 N ATOM 122 CA LYS A 11 -9.730 -8.137 -3.402 1.00 0.00 C ATOM 123 C LYS A 11 -9.257 -7.031 -2.465 1.00 0.00 C ATOM 124 O LYS A 11 -10.066 -6.348 -1.837 1.00 0.00 O ATOM 125 CB LYS A 11 -10.533 -9.177 -2.617 1.00 0.00 C ATOM 126 CG LYS A 11 -11.631 -9.839 -3.430 1.00 0.00 C ATOM 127 CD LYS A 11 -11.097 -11.006 -4.243 1.00 0.00 C ATOM 128 CE LYS A 11 -11.957 -11.272 -5.468 1.00 0.00 C ATOM 129 NZ LYS A 11 -13.053 -12.238 -5.177 1.00 0.00 N ATOM 0 H LYS A 11 -8.387 -9.712 -3.739 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.370 -7.693 -4.165 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.853 -9.945 -2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.977 -8.698 -1.745 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.418 -10.190 -2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.083 -9.106 -4.098 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.074 -10.796 -4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.063 -11.900 -3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.384 -10.334 -5.822 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.333 -11.662 -6.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.617 -12.393 -6.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.645 -13.142 -4.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.664 -11.855 -4.427 1.00 0.00 H new ATOM 143 N ARG A 12 -7.942 -6.858 -2.378 1.00 0.00 N ATOM 144 CA ARG A 12 -7.362 -5.833 -1.517 1.00 0.00 C ATOM 145 C ARG A 12 -6.370 -4.971 -2.292 1.00 0.00 C ATOM 146 O ARG A 12 -5.933 -5.337 -3.383 1.00 0.00 O ATOM 147 CB ARG A 12 -6.664 -6.479 -0.319 1.00 0.00 C ATOM 148 CG ARG A 12 -7.575 -7.374 0.506 1.00 0.00 C ATOM 149 CD ARG A 12 -6.829 -8.003 1.673 1.00 0.00 C ATOM 150 NE ARG A 12 -6.042 -9.161 1.258 1.00 0.00 N ATOM 151 CZ ARG A 12 -5.586 -10.080 2.102 1.00 0.00 C ATOM 152 NH1 ARG A 12 -5.838 -9.977 3.399 1.00 0.00 N ATOM 153 NH2 ARG A 12 -4.876 -11.106 1.648 1.00 0.00 N ATOM 0 H ARG A 12 -7.258 -7.414 -2.892 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.170 -5.195 -1.158 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.818 -7.066 -0.675 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.261 -5.695 0.322 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.416 -6.792 0.882 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.988 -8.158 -0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.171 -7.261 2.125 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.543 -8.305 2.439 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.831 -9.270 0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.383 -9.191 3.752 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.487 -10.684 4.045 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.680 -11.189 0.650 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.526 -11.811 2.297 1.00 0.00 H new ATOM 167 N TYR A 13 -6.021 -3.823 -1.722 1.00 0.00 N ATOM 168 CA TYR A 13 -5.084 -2.906 -2.360 1.00 0.00 C ATOM 169 C TYR A 13 -3.706 -2.996 -1.710 1.00 0.00 C ATOM 170 O TYR A 13 -3.556 -2.748 -0.514 1.00 0.00 O ATOM 171 CB TYR A 13 -5.606 -1.471 -2.279 1.00 0.00 C ATOM 172 CG TYR A 13 -7.028 -1.316 -2.768 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.104 -1.667 -1.961 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.297 -0.818 -4.037 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.405 -1.528 -2.405 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.595 -0.674 -4.488 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.645 -1.031 -3.669 1.00 0.00 C ATOM 178 OH TYR A 13 -10.939 -0.889 -4.113 1.00 0.00 O ATOM 0 H TYR A 13 -6.373 -3.505 -0.819 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.991 -3.192 -3.408 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.547 -1.129 -1.246 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.956 -0.823 -2.867 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.920 -2.055 -0.970 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.477 -0.539 -4.682 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.230 -1.807 -1.766 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.786 -0.284 -5.477 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.935 -0.525 -5.023 1.00 0.00 H new ATOM 188 N GLU A 14 -2.704 -3.350 -2.508 1.00 0.00 N ATOM 189 CA GLU A 14 -1.339 -3.472 -2.011 1.00 0.00 C ATOM 190 C GLU A 14 -0.531 -2.216 -2.323 1.00 0.00 C ATOM 191 O GLU A 14 -0.795 -1.523 -3.307 1.00 0.00 O ATOM 192 CB GLU A 14 -0.656 -4.696 -2.625 1.00 0.00 C ATOM 193 CG GLU A 14 -0.842 -5.968 -1.815 1.00 0.00 C ATOM 194 CD GLU A 14 -2.109 -6.715 -2.185 1.00 0.00 C ATOM 195 OE1 GLU A 14 -3.203 -6.127 -2.060 1.00 0.00 O ATOM 196 OE2 GLU A 14 -2.005 -7.889 -2.599 1.00 0.00 O ATOM 0 H GLU A 14 -2.812 -3.557 -3.501 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.384 -3.594 -0.929 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.048 -4.855 -3.630 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.410 -4.493 -2.727 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.018 -6.620 -1.968 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.868 -5.718 -0.754 1.00 0.00 H new ATOM 203 N CYS A 15 0.453 -1.927 -1.479 1.00 0.00 N ATOM 204 CA CYS A 15 1.299 -0.754 -1.663 1.00 0.00 C ATOM 205 C CYS A 15 2.650 -1.145 -2.256 1.00 0.00 C ATOM 206 O CYS A 15 3.392 -1.934 -1.671 1.00 0.00 O ATOM 207 CB CYS A 15 1.505 -0.034 -0.328 1.00 0.00 C ATOM 208 SG CYS A 15 2.114 1.675 -0.492 1.00 0.00 S ATOM 0 H CYS A 15 0.685 -2.489 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 15 0.798 -0.081 -2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.560 -0.021 0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.212 -0.604 0.275 1.00 0.00 H new ATOM 213 N SER A 16 2.961 -0.587 -3.422 1.00 0.00 N ATOM 214 CA SER A 16 4.220 -0.880 -4.097 1.00 0.00 C ATOM 215 C SER A 16 5.340 0.011 -3.568 1.00 0.00 C ATOM 216 O SER A 16 6.240 0.405 -4.310 1.00 0.00 O ATOM 217 CB SER A 16 4.070 -0.687 -5.607 1.00 0.00 C ATOM 218 OG SER A 16 5.222 -1.143 -6.296 1.00 0.00 O ATOM 0 H SER A 16 2.359 0.070 -3.918 1.00 0.00 H new ATOM 0 HA SER A 16 4.479 -1.919 -3.894 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.193 -1.228 -5.961 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.904 0.368 -5.827 1.00 0.00 H new ATOM 0 HG SER A 16 6.025 -0.777 -5.869 1.00 0.00 H new ATOM 224 N LYS A 17 5.278 0.327 -2.279 1.00 0.00 N ATOM 225 CA LYS A 17 6.285 1.171 -1.647 1.00 0.00 C ATOM 226 C LYS A 17 6.789 0.540 -0.352 1.00 0.00 C ATOM 227 O LYS A 17 7.974 0.624 -0.029 1.00 0.00 O ATOM 228 CB LYS A 17 5.711 2.560 -1.361 1.00 0.00 C ATOM 229 CG LYS A 17 5.054 3.207 -2.568 1.00 0.00 C ATOM 230 CD LYS A 17 6.067 3.950 -3.423 1.00 0.00 C ATOM 231 CE LYS A 17 5.443 4.451 -4.716 1.00 0.00 C ATOM 232 NZ LYS A 17 4.789 5.777 -4.540 1.00 0.00 N ATOM 0 H LYS A 17 4.540 0.011 -1.651 1.00 0.00 H new ATOM 0 HA LYS A 17 7.125 1.267 -2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.979 2.483 -0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.511 3.208 -1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.561 2.442 -3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.280 3.899 -2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.470 4.793 -2.862 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.904 3.291 -3.653 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.212 4.525 -5.485 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.708 3.728 -5.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.376 6.083 -5.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.038 5.702 -3.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.495 6.474 -4.228 1.00 0.00 H new ATOM 246 N CYS A 18 5.881 -0.091 0.385 1.00 0.00 N ATOM 247 CA CYS A 18 6.233 -0.737 1.644 1.00 0.00 C ATOM 248 C CYS A 18 5.676 -2.157 1.701 1.00 0.00 C ATOM 249 O CYS A 18 5.840 -2.858 2.699 1.00 0.00 O ATOM 250 CB CYS A 18 5.702 0.078 2.824 1.00 0.00 C ATOM 251 SG CYS A 18 3.904 0.370 2.778 1.00 0.00 S ATOM 0 H CYS A 18 4.896 -0.169 0.132 1.00 0.00 H new ATOM 0 HA CYS A 18 7.320 -0.789 1.706 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.952 -0.439 3.750 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.215 1.040 2.848 1.00 0.00 H new ATOM 256 N GLN A 19 5.019 -2.573 0.623 1.00 0.00 N ATOM 257 CA GLN A 19 4.439 -3.908 0.551 1.00 0.00 C ATOM 258 C GLN A 19 3.384 -4.103 1.635 1.00 0.00 C ATOM 259 O GLN A 19 3.326 -5.150 2.278 1.00 0.00 O ATOM 260 CB GLN A 19 5.531 -4.970 0.689 1.00 0.00 C ATOM 261 CG GLN A 19 6.544 -4.952 -0.444 1.00 0.00 C ATOM 262 CD GLN A 19 5.915 -5.233 -1.794 1.00 0.00 C ATOM 263 OE1 GLN A 19 5.051 -6.101 -1.920 1.00 0.00 O ATOM 264 NE2 GLN A 19 6.347 -4.500 -2.813 1.00 0.00 N ATOM 0 H GLN A 19 4.875 -2.005 -0.212 1.00 0.00 H new ATOM 0 HA GLN A 19 3.958 -4.015 -0.421 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.053 -4.822 1.634 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.065 -5.954 0.733 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.035 -3.979 -0.472 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.318 -5.694 -0.246 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.065 -3.791 -2.663 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.961 -4.646 -3.746 1.00 0.00 H new ATOM 273 N ALA A 20 2.551 -3.086 1.833 1.00 0.00 N ATOM 274 CA ALA A 20 1.498 -3.146 2.838 1.00 0.00 C ATOM 275 C ALA A 20 0.127 -3.297 2.188 1.00 0.00 C ATOM 276 O ALA A 20 -0.094 -2.840 1.066 1.00 0.00 O ATOM 277 CB ALA A 20 1.534 -1.903 3.716 1.00 0.00 C ATOM 0 H ALA A 20 2.586 -2.211 1.310 1.00 0.00 H new ATOM 0 HA ALA A 20 1.674 -4.023 3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.742 -1.962 4.462 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.500 -1.839 4.217 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.386 -1.017 3.099 1.00 0.00 H new ATOM 283 N THR A 21 -0.793 -3.941 2.900 1.00 0.00 N ATOM 284 CA THR A 21 -2.142 -4.154 2.391 1.00 0.00 C ATOM 285 C THR A 21 -3.144 -3.242 3.091 1.00 0.00 C ATOM 286 O THR A 21 -2.930 -2.826 4.230 1.00 0.00 O ATOM 287 CB THR A 21 -2.586 -5.618 2.571 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.793 -5.900 3.959 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.546 -6.572 2.004 1.00 0.00 C ATOM 0 H THR A 21 -0.628 -4.324 3.831 1.00 0.00 H new ATOM 0 HA THR A 21 -2.119 -3.917 1.327 1.00 0.00 H new ATOM 0 HB THR A 21 -3.521 -5.761 2.029 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.077 -6.832 4.065 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.881 -7.600 2.143 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.412 -6.374 0.940 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.598 -6.427 2.522 1.00 0.00 H new ATOM 297 N PHE A 22 -4.239 -2.935 2.403 1.00 0.00 N ATOM 298 CA PHE A 22 -5.274 -2.071 2.959 1.00 0.00 C ATOM 299 C PHE A 22 -6.664 -2.593 2.607 1.00 0.00 C ATOM 300 O PHE A 22 -6.836 -3.322 1.631 1.00 0.00 O ATOM 301 CB PHE A 22 -5.107 -0.641 2.440 1.00 0.00 C ATOM 302 CG PHE A 22 -3.779 -0.030 2.784 1.00 0.00 C ATOM 303 CD1 PHE A 22 -2.623 -0.452 2.148 1.00 0.00 C ATOM 304 CD2 PHE A 22 -3.687 0.966 3.742 1.00 0.00 C ATOM 305 CE1 PHE A 22 -1.398 0.109 2.461 1.00 0.00 C ATOM 306 CE2 PHE A 22 -2.466 1.531 4.059 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.320 1.101 3.419 1.00 0.00 C ATOM 0 H PHE A 22 -4.432 -3.272 1.460 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.169 -2.071 4.044 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.229 -0.640 1.357 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.902 -0.019 2.851 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.679 -1.228 1.399 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.579 1.305 4.247 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.504 -0.228 1.957 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.408 2.308 4.807 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.365 1.540 3.667 1.00 0.00 H new ATOM 317 N ASN A 23 -7.652 -2.215 3.411 1.00 0.00 N ATOM 318 CA ASN A 23 -9.028 -2.645 3.186 1.00 0.00 C ATOM 319 C ASN A 23 -9.815 -1.578 2.431 1.00 0.00 C ATOM 320 O ASN A 23 -10.561 -1.884 1.500 1.00 0.00 O ATOM 321 CB ASN A 23 -9.712 -2.952 4.520 1.00 0.00 C ATOM 322 CG ASN A 23 -8.906 -3.907 5.378 1.00 0.00 C ATOM 323 OD1 ASN A 23 -8.096 -4.683 4.869 1.00 0.00 O ATOM 324 ND2 ASN A 23 -9.124 -3.856 6.686 1.00 0.00 N ATOM 0 H ASN A 23 -7.526 -1.612 4.224 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.005 -3.551 2.580 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.870 -2.022 5.066 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.696 -3.381 4.330 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.611 -4.476 7.313 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.805 -3.197 7.064 1.00 0.00 H new ATOM 331 N LEU A 24 -9.643 -0.325 2.838 1.00 0.00 N ATOM 332 CA LEU A 24 -10.336 0.788 2.200 1.00 0.00 C ATOM 333 C LEU A 24 -9.483 1.398 1.092 1.00 0.00 C ATOM 334 O LEU A 24 -8.268 1.531 1.233 1.00 0.00 O ATOM 335 CB LEU A 24 -10.687 1.858 3.236 1.00 0.00 C ATOM 336 CG LEU A 24 -11.844 1.525 4.178 1.00 0.00 C ATOM 337 CD1 LEU A 24 -11.337 0.786 5.406 1.00 0.00 C ATOM 338 CD2 LEU A 24 -12.583 2.792 4.584 1.00 0.00 C ATOM 0 H LEU A 24 -9.030 -0.055 3.607 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.255 0.405 1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.800 2.057 3.838 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.928 2.781 2.709 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.541 0.875 3.650 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.175 0.557 6.065 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.854 -0.141 5.099 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.619 1.411 5.936 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -13.403 2.536 5.254 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.895 3.467 5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.980 3.282 3.695 1.00 0.00 H new ATOM 350 N ARG A 25 -10.129 1.768 -0.009 1.00 0.00 N ATOM 351 CA ARG A 25 -9.430 2.365 -1.141 1.00 0.00 C ATOM 352 C ARG A 25 -8.916 3.757 -0.789 1.00 0.00 C ATOM 353 O ARG A 25 -7.795 4.125 -1.143 1.00 0.00 O ATOM 354 CB ARG A 25 -10.356 2.443 -2.356 1.00 0.00 C ATOM 355 CG ARG A 25 -9.625 2.359 -3.686 1.00 0.00 C ATOM 356 CD ARG A 25 -9.129 3.724 -4.137 1.00 0.00 C ATOM 357 NE ARG A 25 -10.209 4.549 -4.672 1.00 0.00 N ATOM 358 CZ ARG A 25 -10.014 5.565 -5.505 1.00 0.00 C ATOM 359 NH1 ARG A 25 -8.787 5.879 -5.896 1.00 0.00 N ATOM 360 NH2 ARG A 25 -11.047 6.268 -5.949 1.00 0.00 N ATOM 0 H ARG A 25 -11.135 1.665 -0.141 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.576 1.732 -1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.084 1.634 -2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.915 3.378 -2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.781 1.676 -3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.291 1.945 -4.443 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.664 4.237 -3.295 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.359 3.597 -4.898 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.165 4.333 -4.391 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.990 5.340 -5.557 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.640 6.660 -6.536 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.993 6.029 -5.651 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.896 7.048 -6.589 1.00 0.00 H new ATOM 374 N LYS A 26 -9.742 4.529 -0.091 1.00 0.00 N ATOM 375 CA LYS A 26 -9.372 5.881 0.310 1.00 0.00 C ATOM 376 C LYS A 26 -8.247 5.854 1.341 1.00 0.00 C ATOM 377 O LYS A 26 -7.430 6.773 1.406 1.00 0.00 O ATOM 378 CB LYS A 26 -10.586 6.615 0.884 1.00 0.00 C ATOM 379 CG LYS A 26 -11.225 5.904 2.064 1.00 0.00 C ATOM 380 CD LYS A 26 -12.325 6.744 2.692 1.00 0.00 C ATOM 381 CE LYS A 26 -13.067 5.973 3.773 1.00 0.00 C ATOM 382 NZ LYS A 26 -13.900 6.869 4.621 1.00 0.00 N ATOM 0 H LYS A 26 -10.673 4.241 0.209 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.019 6.412 -0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.282 7.615 1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.331 6.738 0.098 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.637 4.950 1.735 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.464 5.682 2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.894 7.649 3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.028 7.060 1.921 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.702 5.218 3.309 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.349 5.444 4.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.389 6.305 5.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.291 7.574 5.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -14.602 7.355 4.027 1.00 0.00 H new ATOM 396 N HIS A 27 -8.211 4.795 2.143 1.00 0.00 N ATOM 397 CA HIS A 27 -7.185 4.649 3.169 1.00 0.00 C ATOM 398 C HIS A 27 -5.793 4.619 2.545 1.00 0.00 C ATOM 399 O HIS A 27 -4.844 5.184 3.091 1.00 0.00 O ATOM 400 CB HIS A 27 -7.421 3.373 3.978 1.00 0.00 C ATOM 401 CG HIS A 27 -8.301 3.576 5.173 1.00 0.00 C ATOM 402 ND1 HIS A 27 -8.124 2.901 6.362 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.370 4.386 5.358 1.00 0.00 C ATOM 404 CE1 HIS A 27 -9.046 3.285 7.226 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.814 4.187 6.642 1.00 0.00 N ATOM 0 H HIS A 27 -8.880 4.026 2.102 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.247 5.510 3.835 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.870 2.620 3.330 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.460 2.978 4.308 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.794 5.063 4.631 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.154 2.923 8.238 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.608 4.659 7.075 1.00 0.00 H new ATOM 413 N LEU A 28 -5.678 3.955 1.400 1.00 0.00 N ATOM 414 CA LEU A 28 -4.401 3.851 0.701 1.00 0.00 C ATOM 415 C LEU A 28 -4.036 5.173 0.034 1.00 0.00 C ATOM 416 O LEU A 28 -2.863 5.540 -0.037 1.00 0.00 O ATOM 417 CB LEU A 28 -4.460 2.737 -0.345 1.00 0.00 C ATOM 418 CG LEU A 28 -3.326 2.719 -1.370 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.027 2.264 -0.722 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.682 1.818 -2.544 1.00 0.00 C ATOM 0 H LEU A 28 -6.453 3.481 0.936 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.631 3.612 1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.469 1.779 0.174 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.406 2.818 -0.881 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.186 3.733 -1.745 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.231 2.258 -1.467 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.763 2.948 0.084 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.154 1.260 -0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.863 1.817 -3.264 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.851 0.803 -2.185 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.587 2.188 -3.025 1.00 0.00 H new ATOM 432 N ILE A 29 -5.048 5.884 -0.452 1.00 0.00 N ATOM 433 CA ILE A 29 -4.833 7.166 -1.111 1.00 0.00 C ATOM 434 C ILE A 29 -4.022 8.108 -0.228 1.00 0.00 C ATOM 435 O ILE A 29 -3.038 8.698 -0.673 1.00 0.00 O ATOM 436 CB ILE A 29 -6.168 7.843 -1.474 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.948 6.981 -2.469 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.920 9.230 -2.048 1.00 0.00 C ATOM 439 CD1 ILE A 29 -6.103 6.463 -3.612 1.00 0.00 C ATOM 0 H ILE A 29 -6.025 5.594 -0.402 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.278 6.962 -2.027 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.764 7.947 -0.567 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.386 6.135 -1.939 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.774 7.566 -2.874 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.873 9.695 -2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.401 9.842 -1.310 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.308 9.148 -2.946 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.721 5.860 -4.277 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.686 7.304 -4.166 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.292 5.851 -3.217 1.00 0.00 H new ATOM 451 N GLN A 30 -4.442 8.244 1.026 1.00 0.00 N ATOM 452 CA GLN A 30 -3.753 9.114 1.972 1.00 0.00 C ATOM 453 C GLN A 30 -2.405 8.524 2.371 1.00 0.00 C ATOM 454 O GLN A 30 -1.416 9.245 2.507 1.00 0.00 O ATOM 455 CB GLN A 30 -4.616 9.334 3.216 1.00 0.00 C ATOM 456 CG GLN A 30 -4.249 10.585 3.997 1.00 0.00 C ATOM 457 CD GLN A 30 -4.924 10.645 5.353 1.00 0.00 C ATOM 458 OE1 GLN A 30 -6.138 10.475 5.463 1.00 0.00 O ATOM 459 NE2 GLN A 30 -4.138 10.888 6.396 1.00 0.00 N ATOM 0 H GLN A 30 -5.255 7.763 1.410 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.579 10.074 1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.662 9.397 2.916 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.524 8.467 3.870 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.168 10.621 4.132 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.527 11.465 3.418 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.136 11.023 6.259 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.536 10.940 7.334 1.00 0.00 H new ATOM 468 N HIS A 31 -2.371 7.209 2.559 1.00 0.00 N ATOM 469 CA HIS A 31 -1.143 6.522 2.943 1.00 0.00 C ATOM 470 C HIS A 31 -0.026 6.807 1.943 1.00 0.00 C ATOM 471 O HIS A 31 1.128 6.996 2.327 1.00 0.00 O ATOM 472 CB HIS A 31 -1.385 5.015 3.039 1.00 0.00 C ATOM 473 CG HIS A 31 -0.126 4.212 3.151 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.529 4.001 4.346 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.598 3.566 2.207 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.602 3.261 4.133 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.667 2.983 2.843 1.00 0.00 N ATOM 0 H HIS A 31 -3.180 6.597 2.452 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.837 6.896 3.920 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.015 4.811 3.905 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.938 4.687 2.159 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.231 4.360 5.253 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.377 3.518 1.151 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.306 2.938 4.885 1.00 0.00 H new ATOM 485 N GLN A 32 -0.378 6.835 0.662 1.00 0.00 N ATOM 486 CA GLN A 32 0.596 7.095 -0.392 1.00 0.00 C ATOM 487 C GLN A 32 1.212 8.481 -0.233 1.00 0.00 C ATOM 488 O GLN A 32 2.275 8.766 -0.784 1.00 0.00 O ATOM 489 CB GLN A 32 -0.063 6.970 -1.766 1.00 0.00 C ATOM 490 CG GLN A 32 -0.510 5.556 -2.101 1.00 0.00 C ATOM 491 CD GLN A 32 -1.583 5.522 -3.172 1.00 0.00 C ATOM 492 OE1 GLN A 32 -2.216 6.536 -3.466 1.00 0.00 O ATOM 493 NE2 GLN A 32 -1.791 4.351 -3.763 1.00 0.00 N ATOM 0 H GLN A 32 -1.330 6.681 0.329 1.00 0.00 H new ATOM 0 HA GLN A 32 1.390 6.353 -0.310 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.926 7.634 -1.807 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.638 7.311 -2.528 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.350 4.977 -2.435 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.887 5.075 -1.199 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.243 3.536 -3.488 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.499 4.266 -4.492 1.00 0.00 H new ATOM 502 N LYS A 33 0.536 9.340 0.522 1.00 0.00 N ATOM 503 CA LYS A 33 1.016 10.697 0.754 1.00 0.00 C ATOM 504 C LYS A 33 2.373 10.682 1.452 1.00 0.00 C ATOM 505 O LYS A 33 3.272 11.446 1.101 1.00 0.00 O ATOM 506 CB LYS A 33 0.006 11.481 1.596 1.00 0.00 C ATOM 507 CG LYS A 33 -1.384 11.531 0.986 1.00 0.00 C ATOM 508 CD LYS A 33 -1.440 12.483 -0.196 1.00 0.00 C ATOM 509 CE LYS A 33 -2.651 12.210 -1.075 1.00 0.00 C ATOM 510 NZ LYS A 33 -3.876 12.878 -0.554 1.00 0.00 N ATOM 0 H LYS A 33 -0.346 9.120 0.984 1.00 0.00 H new ATOM 0 HA LYS A 33 1.130 11.186 -0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.057 11.030 2.586 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.371 12.499 1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.677 10.532 0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.103 11.846 1.742 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.475 13.511 0.165 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.530 12.384 -0.788 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.450 12.558 -2.088 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.821 11.135 -1.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.679 12.668 -1.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.082 12.527 0.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.723 13.906 -0.520 1.00 0.00 H new ATOM 524 N THR A 34 2.514 9.807 2.443 1.00 0.00 N ATOM 525 CA THR A 34 3.760 9.692 3.190 1.00 0.00 C ATOM 526 C THR A 34 4.858 9.069 2.335 1.00 0.00 C ATOM 527 O THR A 34 6.027 9.057 2.721 1.00 0.00 O ATOM 528 CB THR A 34 3.576 8.848 4.465 1.00 0.00 C ATOM 529 OG1 THR A 34 4.733 8.961 5.299 1.00 0.00 O ATOM 530 CG2 THR A 34 3.337 7.386 4.116 1.00 0.00 C ATOM 0 H THR A 34 1.780 9.167 2.747 1.00 0.00 H new ATOM 0 HA THR A 34 4.053 10.703 3.473 1.00 0.00 H new ATOM 0 HB THR A 34 2.705 9.225 5.001 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.537 8.996 4.740 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.210 6.809 5.032 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.438 7.300 3.505 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.192 7.000 3.560 1.00 0.00 H new ATOM 538 N HIS A 35 4.475 8.552 1.172 1.00 0.00 N ATOM 539 CA HIS A 35 5.428 7.927 0.262 1.00 0.00 C ATOM 540 C HIS A 35 5.877 8.912 -0.813 1.00 0.00 C ATOM 541 O HIS A 35 6.463 8.520 -1.822 1.00 0.00 O ATOM 542 CB HIS A 35 4.808 6.691 -0.390 1.00 0.00 C ATOM 543 CG HIS A 35 4.814 5.481 0.494 1.00 0.00 C ATOM 544 ND1 HIS A 35 5.897 5.119 1.266 1.00 0.00 N ATOM 545 CD2 HIS A 35 3.860 4.550 0.727 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.610 4.016 1.934 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.379 3.651 1.625 1.00 0.00 N ATOM 0 H HIS A 35 3.511 8.554 0.838 1.00 0.00 H new ATOM 0 HA HIS A 35 6.301 7.624 0.841 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.781 6.917 -0.675 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.351 6.463 -1.307 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.782 5.624 1.314 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.874 4.520 0.288 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.270 3.501 2.616 1.00 0.00 H new ATOM 555 N ALA A 36 5.598 10.192 -0.590 1.00 0.00 N ATOM 556 CA ALA A 36 5.975 11.232 -1.539 1.00 0.00 C ATOM 557 C ALA A 36 7.439 11.625 -1.371 1.00 0.00 C ATOM 558 O ALA A 36 7.785 12.804 -1.421 1.00 0.00 O ATOM 559 CB ALA A 36 5.078 12.450 -1.371 1.00 0.00 C ATOM 0 H ALA A 36 5.112 10.533 0.239 1.00 0.00 H new ATOM 0 HA ALA A 36 5.846 10.834 -2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.371 13.219 -2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.041 12.165 -1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.179 12.839 -0.358 1.00 0.00 H new ATOM 565 N ALA A 37 8.295 10.627 -1.171 1.00 0.00 N ATOM 566 CA ALA A 37 9.722 10.869 -0.997 1.00 0.00 C ATOM 567 C ALA A 37 10.426 10.994 -2.344 1.00 0.00 C ATOM 568 O ALA A 37 10.953 10.016 -2.874 1.00 0.00 O ATOM 569 CB ALA A 37 10.349 9.754 -0.173 1.00 0.00 C ATOM 0 H ALA A 37 8.025 9.644 -1.126 1.00 0.00 H new ATOM 0 HA ALA A 37 9.843 11.812 -0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.415 9.947 -0.051 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.873 9.714 0.807 1.00 0.00 H new ATOM 0 HB3 ALA A 37 10.209 8.801 -0.684 1.00 0.00 H new ATOM 575 N LYS A 38 10.430 12.204 -2.893 1.00 0.00 N ATOM 576 CA LYS A 38 11.070 12.458 -4.179 1.00 0.00 C ATOM 577 C LYS A 38 12.552 12.101 -4.129 1.00 0.00 C ATOM 578 O LYS A 38 13.265 12.498 -3.208 1.00 0.00 O ATOM 579 CB LYS A 38 10.901 13.927 -4.574 1.00 0.00 C ATOM 580 CG LYS A 38 11.749 14.338 -5.765 1.00 0.00 C ATOM 581 CD LYS A 38 11.903 15.847 -5.846 1.00 0.00 C ATOM 582 CE LYS A 38 12.972 16.351 -4.888 1.00 0.00 C ATOM 583 NZ LYS A 38 14.341 15.978 -5.339 1.00 0.00 N ATOM 0 H LYS A 38 9.997 13.024 -2.468 1.00 0.00 H new ATOM 0 HA LYS A 38 10.588 11.829 -4.927 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.852 14.114 -4.804 1.00 0.00 H new ATOM 0 HB3 LYS A 38 11.158 14.556 -3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 38 12.733 13.875 -5.689 1.00 0.00 H new ATOM 0 HG3 LYS A 38 11.292 13.968 -6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.162 16.133 -6.865 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.951 16.324 -5.614 1.00 0.00 H new ATOM 0 HE2 LYS A 38 12.901 17.435 -4.802 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.792 15.940 -3.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.045 16.516 -4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 14.491 14.960 -5.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 14.445 16.197 -6.350 1.00 0.00 H new ATOM 597 N SER A 39 13.009 11.350 -5.126 1.00 0.00 N ATOM 598 CA SER A 39 14.406 10.938 -5.195 1.00 0.00 C ATOM 599 C SER A 39 15.328 12.064 -4.737 1.00 0.00 C ATOM 600 O SER A 39 15.297 13.167 -5.281 1.00 0.00 O ATOM 601 CB SER A 39 14.766 10.516 -6.621 1.00 0.00 C ATOM 602 OG SER A 39 16.090 10.016 -6.686 1.00 0.00 O ATOM 0 H SER A 39 12.432 11.014 -5.897 1.00 0.00 H new ATOM 0 HA SER A 39 14.541 10.087 -4.527 1.00 0.00 H new ATOM 0 HB2 SER A 39 14.068 9.752 -6.965 1.00 0.00 H new ATOM 0 HB3 SER A 39 14.662 11.368 -7.293 1.00 0.00 H new ATOM 0 HG SER A 39 16.295 9.752 -7.607 1.00 0.00 H new ATOM 608 N GLY A 40 16.148 11.777 -3.731 1.00 0.00 N ATOM 609 CA GLY A 40 17.068 12.774 -3.216 1.00 0.00 C ATOM 610 C GLY A 40 18.349 12.163 -2.684 1.00 0.00 C ATOM 611 O GLY A 40 18.642 12.223 -1.490 1.00 0.00 O ATOM 0 H GLY A 40 16.192 10.872 -3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 40 17.309 13.484 -4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 40 16.580 13.337 -2.420 1.00 0.00 H new ATOM 615 N PRO A 41 19.137 11.555 -3.583 1.00 0.00 N ATOM 616 CA PRO A 41 20.406 10.917 -3.221 1.00 0.00 C ATOM 617 C PRO A 41 21.473 11.931 -2.826 1.00 0.00 C ATOM 618 O PRO A 41 22.548 11.563 -2.352 1.00 0.00 O ATOM 619 CB PRO A 41 20.813 10.184 -4.502 1.00 0.00 C ATOM 620 CG PRO A 41 20.144 10.938 -5.599 1.00 0.00 C ATOM 621 CD PRO A 41 18.850 11.445 -5.024 1.00 0.00 C ATOM 0 HA PRO A 41 20.301 10.264 -2.355 1.00 0.00 H new ATOM 0 HB2 PRO A 41 21.896 10.179 -4.628 1.00 0.00 H new ATOM 0 HB3 PRO A 41 20.489 9.143 -4.482 1.00 0.00 H new ATOM 0 HG2 PRO A 41 20.768 11.763 -5.943 1.00 0.00 H new ATOM 0 HG3 PRO A 41 19.963 10.295 -6.460 1.00 0.00 H new ATOM 0 HD2 PRO A 41 18.569 12.407 -5.452 1.00 0.00 H new ATOM 0 HD3 PRO A 41 18.027 10.757 -5.219 1.00 0.00 H new ATOM 629 N SER A 42 21.169 13.210 -3.023 1.00 0.00 N ATOM 630 CA SER A 42 22.104 14.278 -2.690 1.00 0.00 C ATOM 631 C SER A 42 21.638 15.043 -1.455 1.00 0.00 C ATOM 632 O SER A 42 21.710 16.271 -1.408 1.00 0.00 O ATOM 633 CB SER A 42 22.256 15.239 -3.871 1.00 0.00 C ATOM 634 OG SER A 42 22.814 14.581 -4.996 1.00 0.00 O ATOM 0 H SER A 42 20.282 13.532 -3.412 1.00 0.00 H new ATOM 0 HA SER A 42 23.071 13.825 -2.472 1.00 0.00 H new ATOM 0 HB2 SER A 42 21.283 15.654 -4.134 1.00 0.00 H new ATOM 0 HB3 SER A 42 22.892 16.076 -3.583 1.00 0.00 H new ATOM 0 HG SER A 42 22.899 15.216 -5.737 1.00 0.00 H new ATOM 640 N SER A 43 21.160 14.307 -0.457 1.00 0.00 N ATOM 641 CA SER A 43 20.679 14.914 0.778 1.00 0.00 C ATOM 642 C SER A 43 21.538 14.488 1.965 1.00 0.00 C ATOM 643 O SER A 43 21.578 13.312 2.325 1.00 0.00 O ATOM 644 CB SER A 43 19.219 14.528 1.026 1.00 0.00 C ATOM 645 OG SER A 43 18.573 15.480 1.854 1.00 0.00 O ATOM 0 H SER A 43 21.096 13.289 -0.480 1.00 0.00 H new ATOM 0 HA SER A 43 20.749 15.997 0.672 1.00 0.00 H new ATOM 0 HB2 SER A 43 18.693 14.453 0.074 1.00 0.00 H new ATOM 0 HB3 SER A 43 19.174 13.545 1.494 1.00 0.00 H new ATOM 0 HG SER A 43 17.641 15.211 1.996 1.00 0.00 H new ATOM 651 N GLY A 44 22.224 15.453 2.568 1.00 0.00 N ATOM 652 CA GLY A 44 23.073 15.159 3.707 1.00 0.00 C ATOM 653 C GLY A 44 22.329 14.442 4.816 1.00 0.00 C ATOM 654 O GLY A 44 22.948 14.075 5.813 1.00 0.00 O ATOM 0 H GLY A 44 22.207 16.434 2.288 1.00 0.00 H new ATOM 0 HA2 GLY A 44 23.913 14.545 3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 44 23.489 16.089 4.095 1.00 0.00 H new TER 658 GLY A 44 HETATM 659 ZN ZN A 201 3.065 2.055 1.645 1.00 0.00 ZN