USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 324 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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -173:sc=-0.00133 (180deg=-0.0666) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.18 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= -0.476 (180deg=-1.56!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.064) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.601 K(o=-0.6,f=-3!) USER MOD Single : A 36 THR OG1 : rot -96:sc= 1.25 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0101 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.455 15.441 6.973 1.00 0.00 N ATOM 2 CA GLY A 1 15.589 14.631 7.380 1.00 0.00 C ATOM 3 C GLY A 1 15.174 13.413 8.181 1.00 0.00 C ATOM 4 O GLY A 1 14.375 13.517 9.112 1.00 0.00 O ATOM 0 H1 GLY A 1 14.792 16.261 6.429 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.816 14.872 6.382 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.944 15.771 7.816 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.138 14.310 6.495 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.270 15.239 7.975 1.00 0.00 H new ATOM 8 N SER A 2 15.716 12.255 7.818 1.00 0.00 N ATOM 9 CA SER A 2 15.393 11.011 8.506 1.00 0.00 C ATOM 10 C SER A 2 16.383 9.911 8.132 1.00 0.00 C ATOM 11 O SER A 2 17.116 10.027 7.150 1.00 0.00 O ATOM 12 CB SER A 2 13.969 10.569 8.163 1.00 0.00 C ATOM 13 OG SER A 2 13.883 10.122 6.821 1.00 0.00 O ATOM 0 H SER A 2 16.381 12.153 7.051 1.00 0.00 H new ATOM 0 HA SER A 2 15.462 11.189 9.579 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.661 9.769 8.836 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.280 11.399 8.318 1.00 0.00 H new ATOM 0 HG SER A 2 12.964 9.844 6.627 1.00 0.00 H new ATOM 19 N SER A 3 16.398 8.844 8.924 1.00 0.00 N ATOM 20 CA SER A 3 17.299 7.724 8.681 1.00 0.00 C ATOM 21 C SER A 3 17.276 7.318 7.210 1.00 0.00 C ATOM 22 O SER A 3 16.367 7.686 6.467 1.00 0.00 O ATOM 23 CB SER A 3 16.913 6.531 9.557 1.00 0.00 C ATOM 24 OG SER A 3 15.738 5.903 9.074 1.00 0.00 O ATOM 0 H SER A 3 15.796 8.732 9.740 1.00 0.00 H new ATOM 0 HA SER A 3 18.310 8.041 8.937 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.731 5.811 9.578 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.755 6.865 10.583 1.00 0.00 H new ATOM 0 HG SER A 3 15.513 5.143 9.650 1.00 0.00 H new ATOM 30 N GLY A 4 18.285 6.556 6.797 1.00 0.00 N ATOM 31 CA GLY A 4 18.362 6.112 5.418 1.00 0.00 C ATOM 32 C GLY A 4 17.570 4.843 5.171 1.00 0.00 C ATOM 33 O GLY A 4 17.088 4.212 6.112 1.00 0.00 O ATOM 0 H GLY A 4 19.050 6.239 7.393 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.990 6.901 4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 4 19.405 5.943 5.152 1.00 0.00 H new ATOM 37 N SER A 5 17.432 4.471 3.903 1.00 0.00 N ATOM 38 CA SER A 5 16.687 3.272 3.535 1.00 0.00 C ATOM 39 C SER A 5 17.223 2.676 2.237 1.00 0.00 C ATOM 40 O SER A 5 17.090 3.270 1.167 1.00 0.00 O ATOM 41 CB SER A 5 15.200 3.597 3.384 1.00 0.00 C ATOM 42 OG SER A 5 14.400 2.453 3.630 1.00 0.00 O ATOM 0 H SER A 5 17.826 4.982 3.113 1.00 0.00 H new ATOM 0 HA SER A 5 16.813 2.538 4.331 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.926 4.392 4.078 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.006 3.971 2.378 1.00 0.00 H new ATOM 0 HG SER A 5 13.454 2.688 3.529 1.00 0.00 H new ATOM 48 N SER A 6 17.830 1.498 2.341 1.00 0.00 N ATOM 49 CA SER A 6 18.391 0.822 1.176 1.00 0.00 C ATOM 50 C SER A 6 17.435 -0.248 0.657 1.00 0.00 C ATOM 51 O SER A 6 17.277 -1.304 1.268 1.00 0.00 O ATOM 52 CB SER A 6 19.740 0.191 1.527 1.00 0.00 C ATOM 53 OG SER A 6 20.454 -0.169 0.358 1.00 0.00 O ATOM 0 H SER A 6 17.946 0.992 3.219 1.00 0.00 H new ATOM 0 HA SER A 6 18.539 1.564 0.391 1.00 0.00 H new ATOM 0 HB2 SER A 6 20.331 0.892 2.116 1.00 0.00 H new ATOM 0 HB3 SER A 6 19.582 -0.692 2.147 1.00 0.00 H new ATOM 0 HG SER A 6 21.313 -0.568 0.609 1.00 0.00 H new ATOM 59 N GLY A 7 16.800 0.035 -0.476 1.00 0.00 N ATOM 60 CA GLY A 7 15.867 -0.912 -1.059 1.00 0.00 C ATOM 61 C GLY A 7 16.514 -2.248 -1.367 1.00 0.00 C ATOM 62 O GLY A 7 17.454 -2.325 -2.159 1.00 0.00 O ATOM 0 H GLY A 7 16.915 0.902 -1.000 1.00 0.00 H new ATOM 0 HA2 GLY A 7 15.033 -1.065 -0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 7 15.453 -0.492 -1.976 1.00 0.00 H new ATOM 66 N THR A 8 16.011 -3.306 -0.738 1.00 0.00 N ATOM 67 CA THR A 8 16.547 -4.645 -0.945 1.00 0.00 C ATOM 68 C THR A 8 16.329 -5.108 -2.381 1.00 0.00 C ATOM 69 O THR A 8 17.263 -5.548 -3.051 1.00 0.00 O ATOM 70 CB THR A 8 15.902 -5.663 0.014 1.00 0.00 C ATOM 71 OG1 THR A 8 15.972 -5.181 1.360 1.00 0.00 O ATOM 72 CG2 THR A 8 16.597 -7.013 -0.083 1.00 0.00 C ATOM 0 H THR A 8 15.232 -3.261 -0.081 1.00 0.00 H new ATOM 0 HA THR A 8 17.616 -4.592 -0.741 1.00 0.00 H new ATOM 0 HB THR A 8 14.858 -5.788 -0.273 1.00 0.00 H new ATOM 0 HG1 THR A 8 15.558 -5.833 1.963 1.00 0.00 H new ATOM 0 HG21 THR A 8 16.124 -7.716 0.603 1.00 0.00 H new ATOM 0 HG22 THR A 8 16.517 -7.391 -1.102 1.00 0.00 H new ATOM 0 HG23 THR A 8 17.649 -6.901 0.180 1.00 0.00 H new ATOM 80 N GLY A 9 15.089 -5.004 -2.850 1.00 0.00 N ATOM 81 CA GLY A 9 14.771 -5.416 -4.205 1.00 0.00 C ATOM 82 C GLY A 9 14.262 -6.842 -4.273 1.00 0.00 C ATOM 83 O GLY A 9 13.636 -7.329 -3.333 1.00 0.00 O ATOM 0 H GLY A 9 14.299 -4.642 -2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.018 -4.745 -4.618 1.00 0.00 H new ATOM 0 HA3 GLY A 9 15.660 -5.321 -4.829 1.00 0.00 H new ATOM 87 N GLU A 10 14.529 -7.512 -5.390 1.00 0.00 N ATOM 88 CA GLU A 10 14.091 -8.890 -5.578 1.00 0.00 C ATOM 89 C GLU A 10 12.577 -9.005 -5.420 1.00 0.00 C ATOM 90 O GLU A 10 12.081 -9.876 -4.705 1.00 0.00 O ATOM 91 CB GLU A 10 14.791 -9.812 -4.577 1.00 0.00 C ATOM 92 CG GLU A 10 16.121 -10.351 -5.074 1.00 0.00 C ATOM 93 CD GLU A 10 16.951 -10.970 -3.966 1.00 0.00 C ATOM 94 OE1 GLU A 10 17.470 -10.212 -3.120 1.00 0.00 O ATOM 95 OE2 GLU A 10 17.082 -12.211 -3.945 1.00 0.00 O ATOM 0 H GLU A 10 15.046 -7.123 -6.178 1.00 0.00 H new ATOM 0 HA GLU A 10 14.358 -9.195 -6.590 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.954 -9.268 -3.647 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.133 -10.649 -4.345 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.940 -11.097 -5.847 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.686 -9.542 -5.538 1.00 0.00 H new ATOM 102 N LYS A 11 11.849 -8.120 -6.092 1.00 0.00 N ATOM 103 CA LYS A 11 10.392 -8.121 -6.028 1.00 0.00 C ATOM 104 C LYS A 11 9.789 -7.762 -7.382 1.00 0.00 C ATOM 105 O LYS A 11 10.292 -6.902 -8.105 1.00 0.00 O ATOM 106 CB LYS A 11 9.907 -7.135 -4.963 1.00 0.00 C ATOM 107 CG LYS A 11 10.440 -7.431 -3.572 1.00 0.00 C ATOM 108 CD LYS A 11 10.585 -6.162 -2.749 1.00 0.00 C ATOM 109 CE LYS A 11 11.276 -6.434 -1.422 1.00 0.00 C ATOM 110 NZ LYS A 11 10.497 -7.377 -0.573 1.00 0.00 N ATOM 0 H LYS A 11 12.244 -7.392 -6.688 1.00 0.00 H new ATOM 0 HA LYS A 11 10.065 -9.125 -5.759 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.206 -6.127 -5.250 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.817 -7.149 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.767 -8.121 -3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.407 -7.928 -3.650 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.156 -5.425 -3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.601 -5.731 -2.566 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.268 -6.847 -1.607 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.416 -5.495 -0.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.939 -7.444 0.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.522 -7.030 -0.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.486 -8.317 -1.018 1.00 0.00 H new ATOM 124 N PRO A 12 8.682 -8.433 -7.734 1.00 0.00 N ATOM 125 CA PRO A 12 7.985 -8.200 -9.002 1.00 0.00 C ATOM 126 C PRO A 12 7.292 -6.842 -9.041 1.00 0.00 C ATOM 127 O PRO A 12 7.422 -6.095 -10.012 1.00 0.00 O ATOM 128 CB PRO A 12 6.952 -9.329 -9.053 1.00 0.00 C ATOM 129 CG PRO A 12 6.716 -9.690 -7.627 1.00 0.00 C ATOM 130 CD PRO A 12 8.027 -9.471 -6.922 1.00 0.00 C ATOM 0 HA PRO A 12 8.671 -8.194 -9.849 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.031 -9.002 -9.536 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.325 -10.181 -9.621 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.931 -9.071 -7.192 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.392 -10.727 -7.535 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.880 -9.143 -5.893 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.620 -10.385 -6.883 1.00 0.00 H new ATOM 138 N TYR A 13 6.555 -6.528 -7.981 1.00 0.00 N ATOM 139 CA TYR A 13 5.840 -5.261 -7.895 1.00 0.00 C ATOM 140 C TYR A 13 6.413 -4.385 -6.785 1.00 0.00 C ATOM 141 O TYR A 13 6.735 -4.871 -5.700 1.00 0.00 O ATOM 142 CB TYR A 13 4.351 -5.507 -7.648 1.00 0.00 C ATOM 143 CG TYR A 13 3.719 -6.451 -8.646 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.359 -6.013 -9.915 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.483 -7.781 -8.321 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.781 -6.871 -10.829 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.907 -8.647 -9.230 1.00 0.00 C ATOM 148 CZ TYR A 13 2.557 -8.188 -10.483 1.00 0.00 C ATOM 149 OH TYR A 13 1.983 -9.046 -11.392 1.00 0.00 O ATOM 0 H TYR A 13 6.437 -7.134 -7.169 1.00 0.00 H new ATOM 0 HA TYR A 13 5.963 -4.739 -8.844 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.220 -5.912 -6.644 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.824 -4.553 -7.679 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.534 -4.984 -10.191 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.755 -8.144 -7.341 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.505 -6.513 -11.810 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.732 -9.678 -8.961 1.00 0.00 H new ATOM 0 HH TYR A 13 1.896 -9.936 -10.992 1.00 0.00 H new ATOM 159 N ILE A 14 6.538 -3.093 -7.065 1.00 0.00 N ATOM 160 CA ILE A 14 7.070 -2.148 -6.091 1.00 0.00 C ATOM 161 C ILE A 14 6.594 -0.730 -6.383 1.00 0.00 C ATOM 162 O ILE A 14 6.970 -0.132 -7.391 1.00 0.00 O ATOM 163 CB ILE A 14 8.610 -2.167 -6.072 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.121 -3.572 -5.746 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.140 -1.158 -5.064 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.630 -3.670 -5.694 1.00 0.00 C ATOM 0 H ILE A 14 6.278 -2.676 -7.959 1.00 0.00 H new ATOM 0 HA ILE A 14 6.698 -2.459 -5.115 1.00 0.00 H new ATOM 0 HB ILE A 14 8.974 -1.889 -7.061 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.711 -3.885 -4.786 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.745 -4.269 -6.495 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.230 -1.183 -5.062 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.801 -0.159 -5.337 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.770 -1.408 -4.070 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.920 -4.694 -5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.046 -3.389 -6.661 1.00 0.00 H new ATOM 0 HD13 ILE A 14 11.012 -2.998 -4.925 1.00 0.00 H new ATOM 178 N CYS A 15 5.765 -0.195 -5.493 1.00 0.00 N ATOM 179 CA CYS A 15 5.237 1.155 -5.653 1.00 0.00 C ATOM 180 C CYS A 15 6.357 2.144 -5.963 1.00 0.00 C ATOM 181 O CYS A 15 7.535 1.838 -5.785 1.00 0.00 O ATOM 182 CB CYS A 15 4.495 1.588 -4.387 1.00 0.00 C ATOM 183 SG CYS A 15 3.129 2.755 -4.688 1.00 0.00 S ATOM 0 H CYS A 15 5.444 -0.676 -4.653 1.00 0.00 H new ATOM 0 HA CYS A 15 4.540 1.149 -6.491 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.099 0.702 -3.890 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.207 2.047 -3.701 1.00 0.00 H new ATOM 188 N ASN A 16 5.979 3.330 -6.427 1.00 0.00 N ATOM 189 CA ASN A 16 6.952 4.364 -6.762 1.00 0.00 C ATOM 190 C ASN A 16 6.742 5.607 -5.902 1.00 0.00 C ATOM 191 O ASN A 16 7.693 6.320 -5.583 1.00 0.00 O ATOM 192 CB ASN A 16 6.846 4.732 -8.244 1.00 0.00 C ATOM 193 CG ASN A 16 7.776 5.868 -8.626 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.989 5.783 -8.433 1.00 0.00 O ATOM 195 ND2 ASN A 16 7.209 6.938 -9.170 1.00 0.00 N ATOM 0 H ASN A 16 5.007 3.599 -6.580 1.00 0.00 H new ATOM 0 HA ASN A 16 7.948 3.969 -6.562 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.078 3.857 -8.850 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.818 5.015 -8.473 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.783 7.734 -9.447 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.199 6.964 -9.311 1.00 0.00 H new ATOM 202 N GLU A 17 5.491 5.859 -5.530 1.00 0.00 N ATOM 203 CA GLU A 17 5.158 7.015 -4.707 1.00 0.00 C ATOM 204 C GLU A 17 5.762 6.883 -3.313 1.00 0.00 C ATOM 205 O GLU A 17 6.466 7.777 -2.841 1.00 0.00 O ATOM 206 CB GLU A 17 3.639 7.175 -4.604 1.00 0.00 C ATOM 207 CG GLU A 17 3.041 8.033 -5.706 1.00 0.00 C ATOM 208 CD GLU A 17 1.549 8.245 -5.535 1.00 0.00 C ATOM 209 OE1 GLU A 17 0.780 7.302 -5.813 1.00 0.00 O ATOM 210 OE2 GLU A 17 1.152 9.355 -5.122 1.00 0.00 O ATOM 0 H GLU A 17 4.692 5.278 -5.785 1.00 0.00 H new ATOM 0 HA GLU A 17 5.578 7.901 -5.183 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.176 6.189 -4.631 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.393 7.616 -3.638 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.542 9.001 -5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.229 7.562 -6.671 1.00 0.00 H new ATOM 217 N CYS A 18 5.482 5.762 -2.657 1.00 0.00 N ATOM 218 CA CYS A 18 5.997 5.511 -1.316 1.00 0.00 C ATOM 219 C CYS A 18 7.147 4.509 -1.353 1.00 0.00 C ATOM 220 O CYS A 18 8.187 4.718 -0.729 1.00 0.00 O ATOM 221 CB CYS A 18 4.881 4.990 -0.408 1.00 0.00 C ATOM 222 SG CYS A 18 4.169 3.401 -0.942 1.00 0.00 S ATOM 0 H CYS A 18 4.901 5.012 -3.032 1.00 0.00 H new ATOM 0 HA CYS A 18 6.372 6.453 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.272 4.879 0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.087 5.735 -0.363 1.00 0.00 H new ATOM 227 N GLY A 19 6.951 3.419 -2.089 1.00 0.00 N ATOM 228 CA GLY A 19 7.980 2.401 -2.195 1.00 0.00 C ATOM 229 C GLY A 19 7.644 1.153 -1.402 1.00 0.00 C ATOM 230 O GLY A 19 8.468 0.654 -0.636 1.00 0.00 O ATOM 0 H GLY A 19 6.098 3.223 -2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.118 2.136 -3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.927 2.808 -1.842 1.00 0.00 H new ATOM 234 N LYS A 20 6.428 0.648 -1.585 1.00 0.00 N ATOM 235 CA LYS A 20 5.983 -0.549 -0.882 1.00 0.00 C ATOM 236 C LYS A 20 6.137 -1.786 -1.761 1.00 0.00 C ATOM 237 O LYS A 20 6.173 -1.686 -2.987 1.00 0.00 O ATOM 238 CB LYS A 20 4.523 -0.397 -0.448 1.00 0.00 C ATOM 239 CG LYS A 20 4.164 -1.221 0.777 1.00 0.00 C ATOM 240 CD LYS A 20 4.390 -0.439 2.061 1.00 0.00 C ATOM 241 CE LYS A 20 5.800 -0.640 2.594 1.00 0.00 C ATOM 242 NZ LYS A 20 6.154 -2.083 2.699 1.00 0.00 N ATOM 0 H LYS A 20 5.733 1.050 -2.215 1.00 0.00 H new ATOM 0 HA LYS A 20 6.608 -0.674 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.322 0.654 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.875 -0.688 -1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.120 -1.529 0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.764 -2.131 0.793 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.217 0.621 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.667 -0.755 2.813 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.511 -0.139 1.937 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.887 -0.173 3.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.829 -2.219 3.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.295 -2.639 2.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.586 -2.400 1.808 1.00 0.00 H new ATOM 256 N SER A 21 6.225 -2.950 -1.126 1.00 0.00 N ATOM 257 CA SER A 21 6.378 -4.206 -1.851 1.00 0.00 C ATOM 258 C SER A 21 5.071 -4.994 -1.853 1.00 0.00 C ATOM 259 O SER A 21 4.286 -4.918 -0.908 1.00 0.00 O ATOM 260 CB SER A 21 7.493 -5.047 -1.228 1.00 0.00 C ATOM 261 OG SER A 21 7.108 -5.545 0.041 1.00 0.00 O ATOM 0 H SER A 21 6.193 -3.050 -0.111 1.00 0.00 H new ATOM 0 HA SER A 21 6.643 -3.972 -2.882 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.738 -5.878 -1.889 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.395 -4.443 -1.127 1.00 0.00 H new ATOM 0 HG SER A 21 7.837 -6.081 0.417 1.00 0.00 H new ATOM 267 N PHE A 22 4.846 -5.752 -2.921 1.00 0.00 N ATOM 268 CA PHE A 22 3.635 -6.554 -3.047 1.00 0.00 C ATOM 269 C PHE A 22 3.912 -7.839 -3.823 1.00 0.00 C ATOM 270 O PHE A 22 5.015 -8.044 -4.331 1.00 0.00 O ATOM 271 CB PHE A 22 2.536 -5.750 -3.746 1.00 0.00 C ATOM 272 CG PHE A 22 2.324 -4.386 -3.155 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.460 -4.205 -2.087 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.990 -3.284 -3.668 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.263 -2.950 -1.543 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.797 -2.026 -3.127 1.00 0.00 C ATOM 277 CZ PHE A 22 1.934 -1.859 -2.062 1.00 0.00 C ATOM 0 H PHE A 22 5.486 -5.828 -3.711 1.00 0.00 H new ATOM 0 HA PHE A 22 3.300 -6.820 -2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.789 -5.645 -4.801 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.601 -6.308 -3.696 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.935 -5.054 -1.675 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.667 -3.409 -4.500 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.585 -2.822 -0.712 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.321 -1.175 -3.537 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.784 -0.878 -1.636 1.00 0.00 H new ATOM 287 N ILE A 23 2.903 -8.699 -3.910 1.00 0.00 N ATOM 288 CA ILE A 23 3.037 -9.963 -4.623 1.00 0.00 C ATOM 289 C ILE A 23 2.089 -10.025 -5.816 1.00 0.00 C ATOM 290 O ILE A 23 2.424 -10.585 -6.859 1.00 0.00 O ATOM 291 CB ILE A 23 2.761 -11.164 -3.699 1.00 0.00 C ATOM 292 CG1 ILE A 23 3.716 -11.146 -2.504 1.00 0.00 C ATOM 293 CG2 ILE A 23 2.893 -12.468 -4.471 1.00 0.00 C ATOM 294 CD1 ILE A 23 3.303 -12.079 -1.387 1.00 0.00 C ATOM 0 H ILE A 23 1.984 -8.543 -3.496 1.00 0.00 H new ATOM 0 HA ILE A 23 4.067 -10.017 -4.977 1.00 0.00 H new ATOM 0 HB ILE A 23 1.740 -11.089 -3.325 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.715 -11.419 -2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.778 -10.130 -2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.695 -13.307 -3.804 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.176 -12.479 -5.291 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.903 -12.553 -4.871 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.025 -12.014 -0.573 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.317 -11.794 -1.020 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.269 -13.102 -1.761 1.00 0.00 H new ATOM 306 N GLN A 24 0.905 -9.444 -5.653 1.00 0.00 N ATOM 307 CA GLN A 24 -0.092 -9.432 -6.717 1.00 0.00 C ATOM 308 C GLN A 24 -0.156 -8.063 -7.388 1.00 0.00 C ATOM 309 O GLN A 24 0.130 -7.041 -6.765 1.00 0.00 O ATOM 310 CB GLN A 24 -1.467 -9.805 -6.161 1.00 0.00 C ATOM 311 CG GLN A 24 -1.754 -11.297 -6.199 1.00 0.00 C ATOM 312 CD GLN A 24 -2.919 -11.690 -5.312 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.914 -11.429 -4.109 1.00 0.00 O ATOM 314 NE2 GLN A 24 -3.927 -12.321 -5.904 1.00 0.00 N ATOM 0 H GLN A 24 0.613 -8.976 -4.795 1.00 0.00 H new ATOM 0 HA GLN A 24 0.202 -10.169 -7.464 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.540 -9.455 -5.131 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.234 -9.281 -6.731 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.967 -11.596 -7.225 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.864 -11.842 -5.886 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.889 -12.517 -6.904 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.739 -12.610 -5.358 1.00 0.00 H new ATOM 323 N LYS A 25 -0.533 -8.051 -8.662 1.00 0.00 N ATOM 324 CA LYS A 25 -0.636 -6.809 -9.418 1.00 0.00 C ATOM 325 C LYS A 25 -1.792 -5.955 -8.907 1.00 0.00 C ATOM 326 O LYS A 25 -1.666 -4.738 -8.774 1.00 0.00 O ATOM 327 CB LYS A 25 -0.828 -7.109 -10.907 1.00 0.00 C ATOM 328 CG LYS A 25 -1.156 -5.880 -11.737 1.00 0.00 C ATOM 329 CD LYS A 25 0.103 -5.192 -12.238 1.00 0.00 C ATOM 330 CE LYS A 25 0.719 -5.942 -13.409 1.00 0.00 C ATOM 331 NZ LYS A 25 -0.063 -5.753 -14.662 1.00 0.00 N ATOM 0 H LYS A 25 -0.772 -8.888 -9.193 1.00 0.00 H new ATOM 0 HA LYS A 25 0.291 -6.252 -9.282 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.080 -7.569 -11.297 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.629 -7.839 -11.022 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.776 -6.168 -12.586 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.740 -5.181 -11.138 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.134 -4.173 -12.542 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.828 -5.122 -11.427 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.741 -5.597 -13.564 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.773 -7.004 -13.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.474 -6.134 -15.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.971 -6.253 -14.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.238 -4.739 -14.812 1.00 0.00 H new ATOM 345 N SER A 26 -2.918 -6.601 -8.622 1.00 0.00 N ATOM 346 CA SER A 26 -4.098 -5.900 -8.128 1.00 0.00 C ATOM 347 C SER A 26 -3.801 -5.205 -6.802 1.00 0.00 C ATOM 348 O SER A 26 -4.239 -4.079 -6.567 1.00 0.00 O ATOM 349 CB SER A 26 -5.262 -6.877 -7.955 1.00 0.00 C ATOM 350 OG SER A 26 -6.496 -6.187 -7.855 1.00 0.00 O ATOM 0 H SER A 26 -3.038 -7.609 -8.725 1.00 0.00 H new ATOM 0 HA SER A 26 -4.375 -5.143 -8.862 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.293 -7.564 -8.801 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.105 -7.480 -7.060 1.00 0.00 H new ATOM 0 HG SER A 26 -7.224 -6.834 -7.747 1.00 0.00 H new ATOM 356 N HIS A 27 -3.054 -5.886 -5.939 1.00 0.00 N ATOM 357 CA HIS A 27 -2.697 -5.335 -4.636 1.00 0.00 C ATOM 358 C HIS A 27 -1.982 -3.996 -4.790 1.00 0.00 C ATOM 359 O HIS A 27 -2.313 -3.022 -4.111 1.00 0.00 O ATOM 360 CB HIS A 27 -1.808 -6.315 -3.870 1.00 0.00 C ATOM 361 CG HIS A 27 -2.577 -7.315 -3.063 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.421 -7.462 -1.700 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.513 -8.220 -3.433 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.227 -8.415 -1.268 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.900 -8.891 -2.299 1.00 0.00 N ATOM 0 H HIS A 27 -2.684 -6.820 -6.118 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.616 -5.174 -4.073 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.171 -6.845 -4.578 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.150 -5.754 -3.207 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.886 -8.384 -4.433 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.320 -8.748 -0.245 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.595 -9.637 -2.260 1.00 0.00 H new ATOM 373 N LEU A 28 -1.002 -3.953 -5.686 1.00 0.00 N ATOM 374 CA LEU A 28 -0.240 -2.733 -5.928 1.00 0.00 C ATOM 375 C LEU A 28 -1.109 -1.671 -6.593 1.00 0.00 C ATOM 376 O LEU A 28 -1.093 -0.506 -6.198 1.00 0.00 O ATOM 377 CB LEU A 28 0.977 -3.035 -6.806 1.00 0.00 C ATOM 378 CG LEU A 28 1.695 -1.821 -7.397 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.667 -1.232 -6.388 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.420 -2.203 -8.679 1.00 0.00 C ATOM 0 H LEU A 28 -0.716 -4.749 -6.257 1.00 0.00 H new ATOM 0 HA LEU A 28 0.099 -2.349 -4.966 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.694 -3.604 -6.215 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.658 -3.678 -7.626 1.00 0.00 H new ATOM 0 HG LEU A 28 0.949 -1.063 -7.637 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.168 -0.369 -6.827 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.122 -0.921 -5.497 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.409 -1.983 -6.116 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.925 -1.327 -9.086 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.155 -2.979 -8.464 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.700 -2.577 -9.407 1.00 0.00 H new ATOM 392 N ASN A 29 -1.870 -2.082 -7.602 1.00 0.00 N ATOM 393 CA ASN A 29 -2.748 -1.166 -8.321 1.00 0.00 C ATOM 394 C ASN A 29 -3.809 -0.587 -7.389 1.00 0.00 C ATOM 395 O ASN A 29 -4.201 0.572 -7.523 1.00 0.00 O ATOM 396 CB ASN A 29 -3.420 -1.884 -9.493 1.00 0.00 C ATOM 397 CG ASN A 29 -2.441 -2.220 -10.602 1.00 0.00 C ATOM 398 OD1 ASN A 29 -1.351 -2.732 -10.349 1.00 0.00 O ATOM 399 ND2 ASN A 29 -2.828 -1.932 -11.839 1.00 0.00 N ATOM 0 H ASN A 29 -1.896 -3.044 -7.940 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.141 -0.347 -8.706 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.887 -2.801 -9.134 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.216 -1.256 -9.893 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.212 -2.135 -12.626 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.741 -1.508 -12.002 1.00 0.00 H new ATOM 406 N ARG A 30 -4.269 -1.403 -6.446 1.00 0.00 N ATOM 407 CA ARG A 30 -5.285 -0.972 -5.493 1.00 0.00 C ATOM 408 C ARG A 30 -4.648 -0.248 -4.310 1.00 0.00 C ATOM 409 O ARG A 30 -5.344 0.331 -3.476 1.00 0.00 O ATOM 410 CB ARG A 30 -6.090 -2.174 -4.995 1.00 0.00 C ATOM 411 CG ARG A 30 -6.814 -1.921 -3.683 1.00 0.00 C ATOM 412 CD ARG A 30 -7.962 -2.898 -3.483 1.00 0.00 C ATOM 413 NE ARG A 30 -8.608 -2.725 -2.185 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.590 -3.502 -1.743 1.00 0.00 C ATOM 415 NH1 ARG A 30 -10.037 -4.502 -2.492 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.128 -3.281 -0.551 1.00 0.00 N ATOM 0 H ARG A 30 -3.955 -2.365 -6.322 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.955 -0.280 -6.003 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.820 -2.452 -5.755 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.419 -3.024 -4.872 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.111 -2.010 -2.855 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.197 -0.900 -3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.698 -2.760 -4.275 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.589 -3.918 -3.569 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.287 -1.965 -1.585 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.626 -4.675 -3.409 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.791 -5.097 -2.150 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.788 -2.513 0.028 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.882 -3.879 -0.213 1.00 0.00 H new ATOM 430 N HIS A 31 -3.321 -0.285 -4.245 1.00 0.00 N ATOM 431 CA HIS A 31 -2.590 0.367 -3.164 1.00 0.00 C ATOM 432 C HIS A 31 -2.167 1.776 -3.568 1.00 0.00 C ATOM 433 O HIS A 31 -2.399 2.739 -2.837 1.00 0.00 O ATOM 434 CB HIS A 31 -1.361 -0.457 -2.780 1.00 0.00 C ATOM 435 CG HIS A 31 -0.249 0.361 -2.200 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.037 0.489 -0.843 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.718 1.093 -2.801 1.00 0.00 C ATOM 438 CE1 HIS A 31 1.010 1.266 -0.635 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.487 1.646 -1.807 1.00 0.00 N ATOM 0 H HIS A 31 -2.730 -0.759 -4.928 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.253 0.438 -2.302 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.656 -1.219 -2.058 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.994 -0.980 -3.663 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.601 0.052 -0.114 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.859 1.219 -3.864 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.409 1.544 0.329 1.00 0.00 H new ATOM 447 N ARG A 32 -1.544 1.889 -4.737 1.00 0.00 N ATOM 448 CA ARG A 32 -1.086 3.180 -5.237 1.00 0.00 C ATOM 449 C ARG A 32 -2.170 4.241 -5.075 1.00 0.00 C ATOM 450 O ARG A 32 -1.878 5.435 -4.998 1.00 0.00 O ATOM 451 CB ARG A 32 -0.684 3.067 -6.709 1.00 0.00 C ATOM 452 CG ARG A 32 0.485 2.126 -6.951 1.00 0.00 C ATOM 453 CD ARG A 32 0.418 1.498 -8.334 1.00 0.00 C ATOM 454 NE ARG A 32 1.745 1.179 -8.855 1.00 0.00 N ATOM 455 CZ ARG A 32 2.642 2.099 -9.193 1.00 0.00 C ATOM 456 NH1 ARG A 32 2.357 3.387 -9.065 1.00 0.00 N ATOM 457 NH2 ARG A 32 3.828 1.730 -9.660 1.00 0.00 N ATOM 0 H ARG A 32 -1.345 1.102 -5.355 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.217 3.481 -4.652 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.542 2.722 -7.286 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.426 4.058 -7.083 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.422 2.673 -6.844 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.485 1.342 -6.194 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.183 0.589 -8.291 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.086 2.181 -9.018 1.00 0.00 H new ATOM 0 HE ARG A 32 1.997 0.197 -8.965 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.447 3.675 -8.706 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.048 4.091 -9.325 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.051 0.740 -9.760 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.516 2.437 -9.919 1.00 0.00 H new ATOM 471 N ARG A 33 -3.422 3.798 -5.024 1.00 0.00 N ATOM 472 CA ARG A 33 -4.550 4.710 -4.873 1.00 0.00 C ATOM 473 C ARG A 33 -4.436 5.505 -3.576 1.00 0.00 C ATOM 474 O ARG A 33 -4.640 6.719 -3.560 1.00 0.00 O ATOM 475 CB ARG A 33 -5.867 3.933 -4.894 1.00 0.00 C ATOM 476 CG ARG A 33 -5.812 2.661 -5.724 1.00 0.00 C ATOM 477 CD ARG A 33 -7.188 2.274 -6.243 1.00 0.00 C ATOM 478 NE ARG A 33 -7.107 1.371 -7.388 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.076 1.234 -8.285 1.00 0.00 C ATOM 480 NH1 ARG A 33 -9.194 1.937 -8.171 1.00 0.00 N ATOM 481 NH2 ARG A 33 -7.928 0.391 -9.300 1.00 0.00 N ATOM 0 H ARG A 33 -3.681 2.813 -5.085 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.535 5.409 -5.709 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.144 3.677 -3.871 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.653 4.578 -5.286 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.132 2.803 -6.564 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.408 1.848 -5.120 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.756 1.797 -5.444 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.734 3.173 -6.528 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.260 0.815 -7.505 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.312 2.585 -7.392 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.937 1.830 -8.862 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.069 -0.152 -9.391 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.673 0.286 -9.989 1.00 0.00 H new ATOM 495 N ILE A 34 -4.109 4.812 -2.490 1.00 0.00 N ATOM 496 CA ILE A 34 -3.968 5.454 -1.189 1.00 0.00 C ATOM 497 C ILE A 34 -3.385 6.856 -1.328 1.00 0.00 C ATOM 498 O ILE A 34 -3.746 7.767 -0.582 1.00 0.00 O ATOM 499 CB ILE A 34 -3.070 4.627 -0.248 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.602 4.772 -0.652 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.489 3.165 -0.266 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.644 4.085 0.296 1.00 0.00 C ATOM 0 H ILE A 34 -3.937 3.807 -2.485 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.968 5.520 -0.759 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.187 5.005 0.768 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.467 4.362 -1.653 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.351 5.831 -0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.846 2.594 0.403 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.524 3.079 0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.398 2.773 -1.279 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.379 4.229 -0.052 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.751 4.511 1.294 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.868 3.019 0.331 1.00 0.00 H new ATOM 514 N HIS A 35 -2.481 7.023 -2.288 1.00 0.00 N ATOM 515 CA HIS A 35 -1.849 8.315 -2.527 1.00 0.00 C ATOM 516 C HIS A 35 -2.746 9.210 -3.378 1.00 0.00 C ATOM 517 O HIS A 35 -2.277 9.887 -4.294 1.00 0.00 O ATOM 518 CB HIS A 35 -0.497 8.126 -3.216 1.00 0.00 C ATOM 519 CG HIS A 35 0.268 6.938 -2.718 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.771 6.850 -1.438 1.00 0.00 N ATOM 521 CD2 HIS A 35 0.612 5.785 -3.337 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.394 5.694 -1.291 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.312 5.029 -2.429 1.00 0.00 N ATOM 0 H HIS A 35 -2.170 6.279 -2.913 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.693 8.799 -1.563 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.657 8.021 -4.289 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.105 9.023 -3.069 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.677 7.565 -0.717 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.379 5.510 -4.355 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.886 5.351 -0.393 1.00 0.00 H new ATOM 531 N THR A 36 -4.039 9.207 -3.070 1.00 0.00 N ATOM 532 CA THR A 36 -5.002 10.016 -3.807 1.00 0.00 C ATOM 533 C THR A 36 -5.995 10.685 -2.863 1.00 0.00 C ATOM 534 O THR A 36 -6.264 10.183 -1.772 1.00 0.00 O ATOM 535 CB THR A 36 -5.777 9.170 -4.834 1.00 0.00 C ATOM 536 OG1 THR A 36 -6.543 8.164 -4.162 1.00 0.00 O ATOM 537 CG2 THR A 36 -4.826 8.514 -5.823 1.00 0.00 C ATOM 0 H THR A 36 -4.444 8.653 -2.315 1.00 0.00 H new ATOM 0 HA THR A 36 -4.433 10.782 -4.334 1.00 0.00 H new ATOM 0 HB THR A 36 -6.448 9.831 -5.383 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.043 7.321 -4.157 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.397 7.922 -6.538 1.00 0.00 H new ATOM 0 HG22 THR A 36 -4.266 9.283 -6.354 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.133 7.866 -5.286 1.00 0.00 H new ATOM 545 N GLY A 37 -6.538 11.821 -3.291 1.00 0.00 N ATOM 546 CA GLY A 37 -7.497 12.539 -2.471 1.00 0.00 C ATOM 547 C GLY A 37 -6.896 13.023 -1.166 1.00 0.00 C ATOM 548 O GLY A 37 -5.968 12.411 -0.639 1.00 0.00 O ATOM 0 H GLY A 37 -6.331 12.257 -4.190 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.881 13.393 -3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.346 11.890 -2.258 1.00 0.00 H new ATOM 552 N GLU A 38 -7.426 14.126 -0.646 1.00 0.00 N ATOM 553 CA GLU A 38 -6.933 14.692 0.605 1.00 0.00 C ATOM 554 C GLU A 38 -5.412 14.601 0.681 1.00 0.00 C ATOM 555 O GLU A 38 -4.849 14.275 1.727 1.00 0.00 O ATOM 556 CB GLU A 38 -7.559 13.969 1.799 1.00 0.00 C ATOM 557 CG GLU A 38 -9.034 14.277 1.992 1.00 0.00 C ATOM 558 CD GLU A 38 -9.777 13.158 2.696 1.00 0.00 C ATOM 559 OE1 GLU A 38 -9.842 13.181 3.943 1.00 0.00 O ATOM 560 OE2 GLU A 38 -10.293 12.259 1.999 1.00 0.00 O ATOM 0 H GLU A 38 -8.195 14.645 -1.070 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.218 15.743 0.636 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.435 12.894 1.668 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.018 14.244 2.704 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.137 15.196 2.569 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.494 14.458 1.020 1.00 0.00 H new ATOM 567 N LYS A 39 -4.751 14.891 -0.434 1.00 0.00 N ATOM 568 CA LYS A 39 -3.295 14.843 -0.496 1.00 0.00 C ATOM 569 C LYS A 39 -2.711 16.241 -0.675 1.00 0.00 C ATOM 570 O LYS A 39 -3.089 16.986 -1.579 1.00 0.00 O ATOM 571 CB LYS A 39 -2.842 13.939 -1.645 1.00 0.00 C ATOM 572 CG LYS A 39 -1.486 13.294 -1.413 1.00 0.00 C ATOM 573 CD LYS A 39 -1.610 12.003 -0.622 1.00 0.00 C ATOM 574 CE LYS A 39 -0.343 11.708 0.165 1.00 0.00 C ATOM 575 NZ LYS A 39 -0.477 10.475 0.990 1.00 0.00 N ATOM 0 H LYS A 39 -5.201 15.162 -1.308 1.00 0.00 H new ATOM 0 HA LYS A 39 -2.930 14.434 0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.586 13.157 -1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.804 14.524 -2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.011 13.090 -2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.839 13.989 -0.878 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.456 12.074 0.062 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.818 11.177 -1.302 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.494 11.595 -0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.112 12.554 0.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.407 10.308 1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.260 10.592 1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.672 9.663 0.371 1.00 0.00 H new ATOM 589 N PRO A 40 -1.768 16.606 0.206 1.00 0.00 N ATOM 590 CA PRO A 40 -1.112 17.916 0.164 1.00 0.00 C ATOM 591 C PRO A 40 -0.185 18.062 -1.037 1.00 0.00 C ATOM 592 O PRO A 40 0.282 17.070 -1.598 1.00 0.00 O ATOM 593 CB PRO A 40 -0.308 17.952 1.467 1.00 0.00 C ATOM 594 CG PRO A 40 -0.063 16.521 1.800 1.00 0.00 C ATOM 595 CD PRO A 40 -1.270 15.769 1.310 1.00 0.00 C ATOM 0 HA PRO A 40 -1.832 18.729 0.068 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.629 18.495 1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.862 18.454 2.260 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.845 16.158 1.318 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.071 16.388 2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.008 14.768 0.969 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.017 15.653 2.095 1.00 0.00 H new ATOM 603 N SER A 41 0.079 19.305 -1.428 1.00 0.00 N ATOM 604 CA SER A 41 0.948 19.580 -2.566 1.00 0.00 C ATOM 605 C SER A 41 1.605 20.951 -2.430 1.00 0.00 C ATOM 606 O SER A 41 0.945 21.937 -2.105 1.00 0.00 O ATOM 607 CB SER A 41 0.153 19.510 -3.871 1.00 0.00 C ATOM 608 OG SER A 41 0.987 19.754 -4.991 1.00 0.00 O ATOM 0 H SER A 41 -0.297 20.137 -0.973 1.00 0.00 H new ATOM 0 HA SER A 41 1.731 18.822 -2.585 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.310 18.528 -3.966 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.654 20.242 -3.848 1.00 0.00 H new ATOM 0 HG SER A 41 0.455 19.702 -5.812 1.00 0.00 H new ATOM 614 N GLY A 42 2.909 21.003 -2.681 1.00 0.00 N ATOM 615 CA GLY A 42 3.634 22.256 -2.581 1.00 0.00 C ATOM 616 C GLY A 42 5.134 22.069 -2.693 1.00 0.00 C ATOM 617 O GLY A 42 5.694 22.015 -3.789 1.00 0.00 O ATOM 0 H GLY A 42 3.477 20.200 -2.952 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.296 22.932 -3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.401 22.732 -1.629 1.00 0.00 H new ATOM 621 N PRO A 43 5.810 21.968 -1.539 1.00 0.00 N ATOM 622 CA PRO A 43 7.264 21.786 -1.487 1.00 0.00 C ATOM 623 C PRO A 43 7.693 20.405 -1.972 1.00 0.00 C ATOM 624 O PRO A 43 7.552 19.414 -1.256 1.00 0.00 O ATOM 625 CB PRO A 43 7.589 21.955 -0.001 1.00 0.00 C ATOM 626 CG PRO A 43 6.329 21.592 0.707 1.00 0.00 C ATOM 627 CD PRO A 43 5.208 22.024 -0.197 1.00 0.00 C ATOM 0 HA PRO A 43 7.786 22.490 -2.135 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.413 21.308 0.300 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.889 22.978 0.225 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.284 20.520 0.899 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.266 22.092 1.673 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.347 21.360 -0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.860 23.028 0.046 1.00 0.00 H new ATOM 635 N SER A 44 8.216 20.348 -3.193 1.00 0.00 N ATOM 636 CA SER A 44 8.663 19.088 -3.775 1.00 0.00 C ATOM 637 C SER A 44 10.034 19.245 -4.424 1.00 0.00 C ATOM 638 O SER A 44 10.319 20.259 -5.062 1.00 0.00 O ATOM 639 CB SER A 44 7.650 18.592 -4.809 1.00 0.00 C ATOM 640 OG SER A 44 7.646 17.177 -4.882 1.00 0.00 O ATOM 0 H SER A 44 8.340 21.160 -3.798 1.00 0.00 H new ATOM 0 HA SER A 44 8.742 18.354 -2.973 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.654 18.948 -4.547 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.890 19.009 -5.787 1.00 0.00 H new ATOM 0 HG SER A 44 6.989 16.886 -5.548 1.00 0.00 H new ATOM 646 N SER A 45 10.881 18.234 -4.256 1.00 0.00 N ATOM 647 CA SER A 45 12.225 18.260 -4.822 1.00 0.00 C ATOM 648 C SER A 45 12.252 17.583 -6.189 1.00 0.00 C ATOM 649 O SER A 45 12.774 18.135 -7.157 1.00 0.00 O ATOM 650 CB SER A 45 13.211 17.570 -3.879 1.00 0.00 C ATOM 651 OG SER A 45 12.778 16.259 -3.557 1.00 0.00 O ATOM 0 H SER A 45 10.660 17.387 -3.733 1.00 0.00 H new ATOM 0 HA SER A 45 12.520 19.302 -4.946 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.195 17.527 -4.345 1.00 0.00 H new ATOM 0 HB3 SER A 45 13.316 18.156 -2.966 1.00 0.00 H new ATOM 0 HG SER A 45 13.427 15.839 -2.954 1.00 0.00 H new ATOM 657 N GLY A 46 11.685 16.382 -6.259 1.00 0.00 N ATOM 658 CA GLY A 46 11.654 15.649 -7.511 1.00 0.00 C ATOM 659 C GLY A 46 11.420 14.165 -7.308 1.00 0.00 C ATOM 660 O GLY A 46 11.151 13.750 -6.182 1.00 0.00 O ATOM 0 H GLY A 46 11.247 15.904 -5.471 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.867 16.054 -8.146 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.597 15.796 -8.038 1.00 0.00 H new TER 664 GLY A 46 HETATM 665 ZN ZN A 201 2.555 3.336 -2.442 1.00 0.00 ZN