USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 289 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 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= -0.0274 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= -0.609 (180deg=-1.29) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.98 K(o=-2,f=-5.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0786 K(o=-0.079,f=-2!) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -143:sc= -0.823 (180deg=-2.52!) USER MOD Single : A 41 SER OG : rot 176:sc= 0 USER MOD Single : A 44 SER OG : rot -130:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.026 -27.465 2.817 1.00 0.00 N ATOM 2 CA GLY A 1 14.958 -28.153 2.116 1.00 0.00 C ATOM 3 C GLY A 1 13.603 -27.515 2.354 1.00 0.00 C ATOM 4 O GLY A 1 12.746 -28.093 3.022 1.00 0.00 O ATOM 0 H1 GLY A 1 16.931 -27.939 2.622 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.075 -26.478 2.492 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.838 -27.484 3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.172 -28.156 1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.928 -29.194 2.438 1.00 0.00 H new ATOM 8 N SER A 2 13.409 -26.319 1.807 1.00 0.00 N ATOM 9 CA SER A 2 12.151 -25.600 1.968 1.00 0.00 C ATOM 10 C SER A 2 11.656 -25.066 0.627 1.00 0.00 C ATOM 11 O SER A 2 12.447 -24.788 -0.274 1.00 0.00 O ATOM 12 CB SER A 2 12.322 -24.446 2.957 1.00 0.00 C ATOM 13 OG SER A 2 12.619 -24.927 4.256 1.00 0.00 O ATOM 0 H SER A 2 14.107 -25.828 1.249 1.00 0.00 H new ATOM 0 HA SER A 2 11.410 -26.297 2.359 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.122 -23.788 2.618 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.410 -23.850 2.986 1.00 0.00 H new ATOM 0 HG SER A 2 12.725 -24.170 4.869 1.00 0.00 H new ATOM 19 N SER A 3 10.340 -24.926 0.503 1.00 0.00 N ATOM 20 CA SER A 3 9.736 -24.430 -0.728 1.00 0.00 C ATOM 21 C SER A 3 10.060 -22.953 -0.934 1.00 0.00 C ATOM 22 O SER A 3 10.536 -22.553 -1.995 1.00 0.00 O ATOM 23 CB SER A 3 8.220 -24.632 -0.696 1.00 0.00 C ATOM 24 OG SER A 3 7.654 -24.060 0.471 1.00 0.00 O ATOM 0 H SER A 3 9.671 -25.149 1.240 1.00 0.00 H new ATOM 0 HA SER A 3 10.152 -24.996 -1.562 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.771 -24.180 -1.581 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.991 -25.697 -0.731 1.00 0.00 H new ATOM 0 HG SER A 3 6.684 -24.201 0.467 1.00 0.00 H new ATOM 30 N GLY A 4 9.796 -22.147 0.090 1.00 0.00 N ATOM 31 CA GLY A 4 10.064 -20.723 0.002 1.00 0.00 C ATOM 32 C GLY A 4 8.815 -19.885 0.192 1.00 0.00 C ATOM 33 O GLY A 4 8.591 -18.920 -0.538 1.00 0.00 O ATOM 0 H GLY A 4 9.401 -22.455 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.801 -20.448 0.757 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.504 -20.499 -0.970 1.00 0.00 H new ATOM 37 N SER A 5 8.000 -20.255 1.174 1.00 0.00 N ATOM 38 CA SER A 5 6.764 -19.534 1.454 1.00 0.00 C ATOM 39 C SER A 5 6.802 -18.912 2.846 1.00 0.00 C ATOM 40 O SER A 5 6.607 -19.597 3.850 1.00 0.00 O ATOM 41 CB SER A 5 5.562 -20.473 1.335 1.00 0.00 C ATOM 42 OG SER A 5 4.404 -19.895 1.913 1.00 0.00 O ATOM 0 H SER A 5 8.173 -21.050 1.789 1.00 0.00 H new ATOM 0 HA SER A 5 6.665 -18.734 0.720 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.375 -20.698 0.285 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.785 -21.419 1.829 1.00 0.00 H new ATOM 0 HG SER A 5 3.650 -20.514 1.823 1.00 0.00 H new ATOM 48 N SER A 6 7.054 -17.608 2.899 1.00 0.00 N ATOM 49 CA SER A 6 7.122 -16.893 4.167 1.00 0.00 C ATOM 50 C SER A 6 5.946 -15.932 4.313 1.00 0.00 C ATOM 51 O SER A 6 6.073 -14.734 4.063 1.00 0.00 O ATOM 52 CB SER A 6 8.440 -16.123 4.273 1.00 0.00 C ATOM 53 OG SER A 6 9.542 -17.009 4.359 1.00 0.00 O ATOM 0 H SER A 6 7.215 -17.025 2.077 1.00 0.00 H new ATOM 0 HA SER A 6 7.072 -17.626 4.972 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.557 -15.475 3.404 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.418 -15.478 5.151 1.00 0.00 H new ATOM 0 HG SER A 6 10.372 -16.493 4.424 1.00 0.00 H new ATOM 59 N GLY A 7 4.799 -16.468 4.720 1.00 0.00 N ATOM 60 CA GLY A 7 3.615 -15.646 4.892 1.00 0.00 C ATOM 61 C GLY A 7 3.539 -14.521 3.879 1.00 0.00 C ATOM 62 O GLY A 7 3.177 -13.394 4.218 1.00 0.00 O ATOM 0 H GLY A 7 4.669 -17.457 4.934 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.726 -16.271 4.804 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.611 -15.226 5.898 1.00 0.00 H new ATOM 66 N SER A 8 3.881 -14.826 2.631 1.00 0.00 N ATOM 67 CA SER A 8 3.855 -13.831 1.566 1.00 0.00 C ATOM 68 C SER A 8 2.482 -13.171 1.473 1.00 0.00 C ATOM 69 O SER A 8 2.359 -11.951 1.573 1.00 0.00 O ATOM 70 CB SER A 8 4.215 -14.477 0.226 1.00 0.00 C ATOM 71 OG SER A 8 4.486 -13.494 -0.757 1.00 0.00 O ATOM 0 H SER A 8 4.179 -15.755 2.333 1.00 0.00 H new ATOM 0 HA SER A 8 4.593 -13.064 1.801 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.086 -15.120 0.351 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.394 -15.112 -0.107 1.00 0.00 H new ATOM 0 HG SER A 8 4.715 -13.932 -1.603 1.00 0.00 H new ATOM 77 N GLY A 9 1.451 -13.989 1.280 1.00 0.00 N ATOM 78 CA GLY A 9 0.101 -13.468 1.176 1.00 0.00 C ATOM 79 C GLY A 9 -0.118 -12.674 -0.096 1.00 0.00 C ATOM 80 O GLY A 9 0.636 -11.749 -0.395 1.00 0.00 O ATOM 0 H GLY A 9 1.527 -15.003 1.194 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.608 -14.295 1.211 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.107 -12.833 2.037 1.00 0.00 H new ATOM 84 N GLU A 10 -1.152 -13.038 -0.848 1.00 0.00 N ATOM 85 CA GLU A 10 -1.466 -12.354 -2.098 1.00 0.00 C ATOM 86 C GLU A 10 -2.518 -11.272 -1.876 1.00 0.00 C ATOM 87 O GLU A 10 -3.376 -11.393 -1.001 1.00 0.00 O ATOM 88 CB GLU A 10 -1.961 -13.356 -3.143 1.00 0.00 C ATOM 89 CG GLU A 10 -2.151 -12.751 -4.524 1.00 0.00 C ATOM 90 CD GLU A 10 -0.859 -12.686 -5.315 1.00 0.00 C ATOM 91 OE1 GLU A 10 0.026 -13.535 -5.078 1.00 0.00 O ATOM 92 OE2 GLU A 10 -0.733 -11.786 -6.171 1.00 0.00 O ATOM 0 H GLU A 10 -1.786 -13.802 -0.614 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.554 -11.881 -2.463 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.249 -14.179 -3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.908 -13.780 -2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.882 -13.340 -5.077 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.562 -11.746 -4.423 1.00 0.00 H new ATOM 99 N LYS A 11 -2.445 -10.212 -2.673 1.00 0.00 N ATOM 100 CA LYS A 11 -3.390 -9.106 -2.567 1.00 0.00 C ATOM 101 C LYS A 11 -3.761 -8.573 -3.947 1.00 0.00 C ATOM 102 O LYS A 11 -3.064 -8.800 -4.935 1.00 0.00 O ATOM 103 CB LYS A 11 -2.797 -7.981 -1.716 1.00 0.00 C ATOM 104 CG LYS A 11 -3.102 -8.114 -0.234 1.00 0.00 C ATOM 105 CD LYS A 11 -2.043 -7.432 0.617 1.00 0.00 C ATOM 106 CE LYS A 11 -2.262 -7.698 2.098 1.00 0.00 C ATOM 107 NZ LYS A 11 -0.983 -7.680 2.860 1.00 0.00 N ATOM 0 H LYS A 11 -1.740 -10.095 -3.401 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.294 -9.479 -2.086 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.716 -7.962 -1.856 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.181 -7.026 -2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.078 -7.677 -0.022 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.161 -9.169 0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.055 -7.788 0.325 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.063 -6.358 0.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.938 -6.947 2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.747 -8.666 2.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.089 -8.240 3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.225 -8.088 2.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.740 -6.699 3.107 1.00 0.00 H new ATOM 121 N PRO A 12 -4.886 -7.844 -4.018 1.00 0.00 N ATOM 122 CA PRO A 12 -5.373 -7.261 -5.271 1.00 0.00 C ATOM 123 C PRO A 12 -4.487 -6.122 -5.764 1.00 0.00 C ATOM 124 O PRO A 12 -4.598 -5.688 -6.911 1.00 0.00 O ATOM 125 CB PRO A 12 -6.763 -6.737 -4.901 1.00 0.00 C ATOM 126 CG PRO A 12 -6.696 -6.489 -3.434 1.00 0.00 C ATOM 127 CD PRO A 12 -5.766 -7.533 -2.879 1.00 0.00 C ATOM 0 HA PRO A 12 -5.379 -7.987 -6.084 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.000 -5.824 -5.447 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.538 -7.464 -5.145 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.326 -5.486 -3.224 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.684 -6.565 -2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.202 -7.156 -2.026 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.309 -8.415 -2.538 1.00 0.00 H new ATOM 135 N PHE A 13 -3.608 -5.642 -4.891 1.00 0.00 N ATOM 136 CA PHE A 13 -2.703 -4.553 -5.238 1.00 0.00 C ATOM 137 C PHE A 13 -1.466 -4.567 -4.344 1.00 0.00 C ATOM 138 O PHE A 13 -1.529 -4.196 -3.171 1.00 0.00 O ATOM 139 CB PHE A 13 -3.420 -3.207 -5.114 1.00 0.00 C ATOM 140 CG PHE A 13 -4.595 -3.067 -6.039 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.806 -3.669 -5.738 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.489 -2.332 -7.208 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.889 -3.543 -6.588 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.569 -2.201 -8.062 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.770 -2.806 -7.750 1.00 0.00 C ATOM 0 H PHE A 13 -3.503 -5.990 -3.938 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.385 -4.694 -6.271 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.759 -3.078 -4.086 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.710 -2.406 -5.318 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.905 -4.243 -4.829 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.552 -1.856 -7.456 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.827 -4.020 -6.344 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.473 -1.626 -8.971 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.616 -2.703 -8.414 1.00 0.00 H new ATOM 155 N LYS A 14 -0.342 -4.999 -4.905 1.00 0.00 N ATOM 156 CA LYS A 14 0.910 -5.062 -4.161 1.00 0.00 C ATOM 157 C LYS A 14 2.015 -4.304 -4.890 1.00 0.00 C ATOM 158 O LYS A 14 1.926 -4.064 -6.095 1.00 0.00 O ATOM 159 CB LYS A 14 1.330 -6.519 -3.952 1.00 0.00 C ATOM 160 CG LYS A 14 1.068 -7.407 -5.156 1.00 0.00 C ATOM 161 CD LYS A 14 1.582 -8.819 -4.931 1.00 0.00 C ATOM 162 CE LYS A 14 1.936 -9.499 -6.244 1.00 0.00 C ATOM 163 NZ LYS A 14 2.475 -10.871 -6.030 1.00 0.00 N ATOM 0 H LYS A 14 -0.273 -5.311 -5.874 1.00 0.00 H new ATOM 0 HA LYS A 14 0.751 -4.593 -3.190 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.393 -6.551 -3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.797 -6.922 -3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.002 -7.437 -5.361 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.549 -6.980 -6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.461 -8.789 -4.287 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.825 -9.404 -4.410 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.050 -9.551 -6.876 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.673 -8.898 -6.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.704 -11.301 -6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.335 -10.819 -5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.762 -11.452 -5.544 1.00 0.00 H new ATOM 177 N CYS A 15 3.055 -3.930 -4.153 1.00 0.00 N ATOM 178 CA CYS A 15 4.178 -3.200 -4.729 1.00 0.00 C ATOM 179 C CYS A 15 4.992 -4.098 -5.656 1.00 0.00 C ATOM 180 O CYS A 15 5.079 -5.307 -5.446 1.00 0.00 O ATOM 181 CB CYS A 15 5.075 -2.645 -3.621 1.00 0.00 C ATOM 182 SG CYS A 15 6.387 -1.530 -4.215 1.00 0.00 S ATOM 0 H CYS A 15 3.144 -4.121 -3.155 1.00 0.00 H new ATOM 0 HA CYS A 15 3.779 -2.371 -5.313 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.456 -2.109 -2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.534 -3.478 -3.089 1.00 0.00 H new ATOM 187 N GLU A 16 5.588 -3.496 -6.681 1.00 0.00 N ATOM 188 CA GLU A 16 6.395 -4.241 -7.640 1.00 0.00 C ATOM 189 C GLU A 16 7.859 -4.270 -7.212 1.00 0.00 C ATOM 190 O GLU A 16 8.618 -5.148 -7.622 1.00 0.00 O ATOM 191 CB GLU A 16 6.271 -3.622 -9.034 1.00 0.00 C ATOM 192 CG GLU A 16 7.325 -2.567 -9.327 1.00 0.00 C ATOM 193 CD GLU A 16 7.275 -2.074 -10.760 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.189 -2.147 -11.374 1.00 0.00 O ATOM 195 OE2 GLU A 16 8.320 -1.617 -11.268 1.00 0.00 O ATOM 0 H GLU A 16 5.527 -2.495 -6.868 1.00 0.00 H new ATOM 0 HA GLU A 16 6.023 -5.265 -7.671 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.343 -4.412 -9.781 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.282 -3.175 -9.137 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.186 -1.723 -8.651 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.313 -2.980 -9.123 1.00 0.00 H new ATOM 202 N GLU A 17 8.248 -3.304 -6.386 1.00 0.00 N ATOM 203 CA GLU A 17 9.621 -3.218 -5.904 1.00 0.00 C ATOM 204 C GLU A 17 9.900 -4.297 -4.862 1.00 0.00 C ATOM 205 O GLU A 17 10.742 -5.172 -5.067 1.00 0.00 O ATOM 206 CB GLU A 17 9.891 -1.835 -5.308 1.00 0.00 C ATOM 207 CG GLU A 17 10.083 -0.749 -6.352 1.00 0.00 C ATOM 208 CD GLU A 17 10.585 0.552 -5.756 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.716 0.566 -5.228 1.00 0.00 O ATOM 210 OE2 GLU A 17 9.845 1.556 -5.818 1.00 0.00 O ATOM 0 H GLU A 17 7.632 -2.570 -6.037 1.00 0.00 H new ATOM 0 HA GLU A 17 10.287 -3.375 -6.752 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.060 -1.560 -4.659 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.781 -1.886 -4.681 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.790 -1.096 -7.105 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.137 -0.569 -6.862 1.00 0.00 H new ATOM 217 N CYS A 18 9.188 -4.228 -3.742 1.00 0.00 N ATOM 218 CA CYS A 18 9.358 -5.197 -2.666 1.00 0.00 C ATOM 219 C CYS A 18 8.239 -6.234 -2.686 1.00 0.00 C ATOM 220 O CYS A 18 8.493 -7.437 -2.690 1.00 0.00 O ATOM 221 CB CYS A 18 9.385 -4.486 -1.312 1.00 0.00 C ATOM 222 SG CYS A 18 8.025 -3.298 -1.067 1.00 0.00 S ATOM 0 H CYS A 18 8.487 -3.510 -3.556 1.00 0.00 H new ATOM 0 HA CYS A 18 10.307 -5.710 -2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.346 -5.234 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.335 -3.961 -1.208 1.00 0.00 H new ATOM 227 N GLY A 19 6.997 -5.757 -2.700 1.00 0.00 N ATOM 228 CA GLY A 19 5.858 -6.656 -2.719 1.00 0.00 C ATOM 229 C GLY A 19 4.846 -6.332 -1.638 1.00 0.00 C ATOM 230 O GLY A 19 3.966 -7.140 -1.338 1.00 0.00 O ATOM 0 H GLY A 19 6.760 -4.765 -2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.373 -6.603 -3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.206 -7.681 -2.591 1.00 0.00 H new ATOM 234 N LYS A 20 4.969 -5.147 -1.050 1.00 0.00 N ATOM 235 CA LYS A 20 4.059 -4.717 0.005 1.00 0.00 C ATOM 236 C LYS A 20 2.619 -5.090 -0.334 1.00 0.00 C ATOM 237 O LYS A 20 2.291 -5.352 -1.491 1.00 0.00 O ATOM 238 CB LYS A 20 4.169 -3.206 0.218 1.00 0.00 C ATOM 239 CG LYS A 20 3.907 -2.773 1.649 1.00 0.00 C ATOM 240 CD LYS A 20 5.192 -2.712 2.458 1.00 0.00 C ATOM 241 CE LYS A 20 5.559 -4.075 3.025 1.00 0.00 C ATOM 242 NZ LYS A 20 6.739 -3.999 3.930 1.00 0.00 N ATOM 0 H LYS A 20 5.691 -4.466 -1.287 1.00 0.00 H new ATOM 0 HA LYS A 20 4.342 -5.228 0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.166 -2.878 -0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.461 -2.702 -0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.428 -1.794 1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.213 -3.469 2.119 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.003 -2.349 1.827 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.077 -1.997 3.273 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.708 -4.482 3.571 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.772 -4.763 2.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.958 -4.948 4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.558 -3.634 3.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.527 -3.362 4.724 1.00 0.00 H new ATOM 256 N GLY A 21 1.762 -5.111 0.683 1.00 0.00 N ATOM 257 CA GLY A 21 0.368 -5.451 0.471 1.00 0.00 C ATOM 258 C GLY A 21 -0.553 -4.260 0.651 1.00 0.00 C ATOM 259 O GLY A 21 -0.309 -3.399 1.496 1.00 0.00 O ATOM 0 H GLY A 21 2.009 -4.899 1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.244 -5.853 -0.534 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.079 -6.238 1.167 1.00 0.00 H new ATOM 263 N PHE A 22 -1.615 -4.210 -0.146 1.00 0.00 N ATOM 264 CA PHE A 22 -2.575 -3.114 -0.073 1.00 0.00 C ATOM 265 C PHE A 22 -3.946 -3.558 -0.573 1.00 0.00 C ATOM 266 O PHE A 22 -4.124 -4.699 -1.001 1.00 0.00 O ATOM 267 CB PHE A 22 -2.082 -1.921 -0.894 1.00 0.00 C ATOM 268 CG PHE A 22 -0.700 -1.466 -0.520 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.476 -0.793 0.671 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.375 -1.710 -1.359 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.794 -0.373 1.018 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.647 -1.293 -1.017 1.00 0.00 C ATOM 273 CZ PHE A 22 1.857 -0.623 0.172 1.00 0.00 C ATOM 0 H PHE A 22 -1.833 -4.915 -0.850 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.668 -2.814 0.971 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.095 -2.187 -1.951 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.776 -1.090 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.304 -0.595 1.336 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.217 -2.232 -2.291 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.955 0.150 1.949 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.477 -1.491 -1.679 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.850 -0.295 0.440 1.00 0.00 H new ATOM 283 N TYR A 23 -4.913 -2.649 -0.516 1.00 0.00 N ATOM 284 CA TYR A 23 -6.269 -2.947 -0.960 1.00 0.00 C ATOM 285 C TYR A 23 -6.743 -1.924 -1.988 1.00 0.00 C ATOM 286 O TYR A 23 -7.588 -2.220 -2.834 1.00 0.00 O ATOM 287 CB TYR A 23 -7.226 -2.967 0.234 1.00 0.00 C ATOM 288 CG TYR A 23 -6.796 -3.904 1.339 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.374 -5.197 1.055 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.811 -3.497 2.667 1.00 0.00 C ATOM 291 CE1 TYR A 23 -5.980 -6.057 2.062 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.418 -4.349 3.681 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.004 -5.629 3.373 1.00 0.00 C ATOM 294 OH TYR A 23 -5.612 -6.481 4.380 1.00 0.00 O ATOM 0 H TYR A 23 -4.783 -1.700 -0.167 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.262 -3.931 -1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.311 -1.958 0.637 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.218 -3.257 -0.111 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.354 -5.536 0.030 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.136 -2.496 2.911 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.655 -7.059 1.824 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.435 -4.016 4.708 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.688 -6.024 5.243 1.00 0.00 H new ATOM 304 N THR A 24 -6.191 -0.717 -1.911 1.00 0.00 N ATOM 305 CA THR A 24 -6.555 0.351 -2.833 1.00 0.00 C ATOM 306 C THR A 24 -5.329 0.892 -3.559 1.00 0.00 C ATOM 307 O THR A 24 -4.279 1.102 -2.953 1.00 0.00 O ATOM 308 CB THR A 24 -7.257 1.510 -2.101 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.383 2.066 -1.113 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.541 1.033 -1.439 1.00 0.00 C ATOM 0 H THR A 24 -5.489 -0.455 -1.219 1.00 0.00 H new ATOM 0 HA THR A 24 -7.244 -0.080 -3.560 1.00 0.00 H new ATOM 0 HB THR A 24 -7.508 2.275 -2.835 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.836 2.803 -0.653 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.019 1.869 -0.928 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.216 0.637 -2.198 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.309 0.251 -0.716 1.00 0.00 H new ATOM 318 N ASN A 25 -5.470 1.116 -4.862 1.00 0.00 N ATOM 319 CA ASN A 25 -4.372 1.634 -5.671 1.00 0.00 C ATOM 320 C ASN A 25 -3.694 2.811 -4.978 1.00 0.00 C ATOM 321 O ASN A 25 -2.483 2.800 -4.755 1.00 0.00 O ATOM 322 CB ASN A 25 -4.885 2.064 -7.047 1.00 0.00 C ATOM 323 CG ASN A 25 -5.990 3.098 -6.956 1.00 0.00 C ATOM 324 OD1 ASN A 25 -6.962 2.919 -6.221 1.00 0.00 O ATOM 325 ND2 ASN A 25 -5.846 4.186 -7.703 1.00 0.00 N ATOM 0 H ASN A 25 -6.333 0.947 -5.380 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.638 0.838 -5.796 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.058 2.471 -7.629 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.253 1.190 -7.584 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.558 4.916 -7.683 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.024 4.292 -8.297 1.00 0.00 H new ATOM 332 N SER A 26 -4.482 3.826 -4.640 1.00 0.00 N ATOM 333 CA SER A 26 -3.957 5.013 -3.975 1.00 0.00 C ATOM 334 C SER A 26 -2.860 4.640 -2.983 1.00 0.00 C ATOM 335 O SER A 26 -1.719 5.084 -3.108 1.00 0.00 O ATOM 336 CB SER A 26 -5.082 5.758 -3.253 1.00 0.00 C ATOM 337 OG SER A 26 -5.777 6.617 -4.140 1.00 0.00 O ATOM 0 H SER A 26 -5.486 3.851 -4.816 1.00 0.00 H new ATOM 0 HA SER A 26 -3.528 5.666 -4.735 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.777 5.040 -2.818 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.667 6.339 -2.429 1.00 0.00 H new ATOM 0 HG SER A 26 -6.492 7.080 -3.655 1.00 0.00 H new ATOM 343 N GLN A 27 -3.215 3.821 -1.998 1.00 0.00 N ATOM 344 CA GLN A 27 -2.261 3.388 -0.984 1.00 0.00 C ATOM 345 C GLN A 27 -1.033 2.751 -1.628 1.00 0.00 C ATOM 346 O GLN A 27 0.095 3.193 -1.407 1.00 0.00 O ATOM 347 CB GLN A 27 -2.920 2.396 -0.024 1.00 0.00 C ATOM 348 CG GLN A 27 -3.634 3.061 1.141 1.00 0.00 C ATOM 349 CD GLN A 27 -2.730 3.263 2.342 1.00 0.00 C ATOM 350 OE1 GLN A 27 -1.573 2.843 2.339 1.00 0.00 O ATOM 351 NE2 GLN A 27 -3.256 3.908 3.377 1.00 0.00 N ATOM 0 H GLN A 27 -4.156 3.444 -1.881 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.941 4.267 -0.424 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.635 1.787 -0.578 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.159 1.719 0.365 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.025 4.026 0.819 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.489 2.452 1.433 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.220 4.239 3.335 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.696 4.073 4.213 1.00 0.00 H new ATOM 360 N CYS A 28 -1.261 1.712 -2.423 1.00 0.00 N ATOM 361 CA CYS A 28 -0.173 1.013 -3.099 1.00 0.00 C ATOM 362 C CYS A 28 0.817 2.004 -3.703 1.00 0.00 C ATOM 363 O CYS A 28 2.030 1.854 -3.554 1.00 0.00 O ATOM 364 CB CYS A 28 -0.727 0.097 -4.191 1.00 0.00 C ATOM 365 SG CYS A 28 0.541 -0.799 -5.116 1.00 0.00 S ATOM 0 H CYS A 28 -2.189 1.335 -2.616 1.00 0.00 H new ATOM 0 HA CYS A 28 0.352 0.408 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.407 -0.623 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.316 0.694 -4.887 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.026 -1.548 -6.015 1.00 0.00 H new ATOM 371 N TYR A 29 0.292 3.015 -4.386 1.00 0.00 N ATOM 372 CA TYR A 29 1.130 4.028 -5.016 1.00 0.00 C ATOM 373 C TYR A 29 1.858 4.863 -3.967 1.00 0.00 C ATOM 374 O TYR A 29 3.066 5.079 -4.059 1.00 0.00 O ATOM 375 CB TYR A 29 0.283 4.937 -5.909 1.00 0.00 C ATOM 376 CG TYR A 29 1.086 5.680 -6.952 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.073 6.586 -6.582 1.00 0.00 C ATOM 378 CD2 TYR A 29 0.859 5.477 -8.307 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.809 7.268 -7.531 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.591 6.153 -9.264 1.00 0.00 C ATOM 381 CZ TYR A 29 2.564 7.048 -8.871 1.00 0.00 C ATOM 382 OH TYR A 29 3.296 7.724 -9.820 1.00 0.00 O ATOM 0 H TYR A 29 -0.710 3.155 -4.517 1.00 0.00 H new ATOM 0 HA TYR A 29 1.874 3.518 -5.628 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.477 4.336 -6.408 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.242 5.660 -5.284 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.268 6.760 -5.534 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.097 4.778 -8.618 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.572 7.969 -7.226 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.402 5.982 -10.314 1.00 0.00 H new ATOM 0 HH TYR A 29 3.000 7.454 -10.715 1.00 0.00 H new ATOM 392 N SER A 30 1.113 5.329 -2.970 1.00 0.00 N ATOM 393 CA SER A 30 1.686 6.143 -1.904 1.00 0.00 C ATOM 394 C SER A 30 2.997 5.543 -1.407 1.00 0.00 C ATOM 395 O SER A 30 3.958 6.263 -1.131 1.00 0.00 O ATOM 396 CB SER A 30 0.697 6.269 -0.743 1.00 0.00 C ATOM 397 OG SER A 30 1.271 6.982 0.340 1.00 0.00 O ATOM 0 H SER A 30 0.112 5.157 -2.878 1.00 0.00 H new ATOM 0 HA SER A 30 1.891 7.135 -2.307 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.204 6.780 -1.082 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.394 5.276 -0.410 1.00 0.00 H new ATOM 0 HG SER A 30 0.619 7.051 1.069 1.00 0.00 H new ATOM 403 N HIS A 31 3.030 4.219 -1.296 1.00 0.00 N ATOM 404 CA HIS A 31 4.224 3.520 -0.833 1.00 0.00 C ATOM 405 C HIS A 31 5.292 3.489 -1.922 1.00 0.00 C ATOM 406 O HIS A 31 6.457 3.797 -1.670 1.00 0.00 O ATOM 407 CB HIS A 31 3.873 2.094 -0.406 1.00 0.00 C ATOM 408 CG HIS A 31 5.019 1.136 -0.517 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.884 0.874 0.524 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.438 0.374 -1.554 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.788 -0.006 0.132 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.539 -0.326 -1.126 1.00 0.00 N ATOM 0 H HIS A 31 2.244 3.609 -1.520 1.00 0.00 H new ATOM 0 HA HIS A 31 4.621 4.061 0.026 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.521 2.109 0.626 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.047 1.733 -1.019 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.834 1.294 1.452 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.990 0.326 -2.535 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.593 -0.397 0.736 1.00 0.00 H new ATOM 420 N GLN A 32 4.887 3.114 -3.131 1.00 0.00 N ATOM 421 CA GLN A 32 5.810 3.041 -4.257 1.00 0.00 C ATOM 422 C GLN A 32 6.734 4.255 -4.282 1.00 0.00 C ATOM 423 O GLN A 32 7.934 4.128 -4.527 1.00 0.00 O ATOM 424 CB GLN A 32 5.037 2.947 -5.573 1.00 0.00 C ATOM 425 CG GLN A 32 5.768 2.169 -6.655 1.00 0.00 C ATOM 426 CD GLN A 32 4.971 2.067 -7.940 1.00 0.00 C ATOM 427 OE1 GLN A 32 4.404 3.053 -8.412 1.00 0.00 O ATOM 428 NE2 GLN A 32 4.924 0.871 -8.515 1.00 0.00 N ATOM 0 H GLN A 32 3.926 2.856 -3.356 1.00 0.00 H new ATOM 0 HA GLN A 32 6.419 2.145 -4.137 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.073 2.474 -5.385 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.832 3.954 -5.937 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.723 2.652 -6.862 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.990 1.167 -6.289 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.409 0.081 -8.089 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.403 0.742 -9.382 1.00 0.00 H new ATOM 437 N ARG A 33 6.168 5.429 -4.028 1.00 0.00 N ATOM 438 CA ARG A 33 6.940 6.666 -4.023 1.00 0.00 C ATOM 439 C ARG A 33 8.090 6.584 -3.023 1.00 0.00 C ATOM 440 O ARG A 33 9.234 6.900 -3.349 1.00 0.00 O ATOM 441 CB ARG A 33 6.039 7.854 -3.685 1.00 0.00 C ATOM 442 CG ARG A 33 4.887 8.041 -4.659 1.00 0.00 C ATOM 443 CD ARG A 33 3.748 8.830 -4.030 1.00 0.00 C ATOM 444 NE ARG A 33 4.141 10.201 -3.715 1.00 0.00 N ATOM 445 CZ ARG A 33 3.402 11.027 -2.983 1.00 0.00 C ATOM 446 NH1 ARG A 33 2.239 10.623 -2.492 1.00 0.00 N ATOM 447 NH2 ARG A 33 3.827 12.260 -2.740 1.00 0.00 N ATOM 0 H ARG A 33 5.176 5.550 -3.823 1.00 0.00 H new ATOM 0 HA ARG A 33 7.357 6.809 -5.020 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.637 7.720 -2.681 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.641 8.763 -3.668 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.242 8.560 -5.549 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.521 7.067 -4.983 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.897 8.844 -4.711 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.419 8.329 -3.120 1.00 0.00 H new ATOM 0 HE ARG A 33 5.031 10.543 -4.077 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.909 9.675 -2.676 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.674 11.260 -1.930 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.722 12.574 -3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.259 12.894 -2.178 1.00 0.00 H new ATOM 461 N SER A 34 7.776 6.160 -1.802 1.00 0.00 N ATOM 462 CA SER A 34 8.782 6.042 -0.753 1.00 0.00 C ATOM 463 C SER A 34 10.094 5.505 -1.316 1.00 0.00 C ATOM 464 O SER A 34 11.153 6.108 -1.135 1.00 0.00 O ATOM 465 CB SER A 34 8.279 5.123 0.363 1.00 0.00 C ATOM 466 OG SER A 34 9.160 5.139 1.472 1.00 0.00 O ATOM 0 H SER A 34 6.834 5.893 -1.516 1.00 0.00 H new ATOM 0 HA SER A 34 8.963 7.036 -0.343 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.285 5.440 0.679 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.184 4.105 -0.015 1.00 0.00 H new ATOM 0 HG SER A 34 8.816 4.546 2.172 1.00 0.00 H new ATOM 472 N HIS A 35 10.017 4.368 -2.000 1.00 0.00 N ATOM 473 CA HIS A 35 11.199 3.750 -2.591 1.00 0.00 C ATOM 474 C HIS A 35 12.110 4.803 -3.213 1.00 0.00 C ATOM 475 O HIS A 35 11.809 5.350 -4.274 1.00 0.00 O ATOM 476 CB HIS A 35 10.788 2.725 -3.649 1.00 0.00 C ATOM 477 CG HIS A 35 10.417 1.391 -3.078 1.00 0.00 C ATOM 478 ND1 HIS A 35 11.282 0.628 -2.323 1.00 0.00 N ATOM 479 CD2 HIS A 35 9.264 0.685 -3.154 1.00 0.00 C ATOM 480 CE1 HIS A 35 10.679 -0.490 -1.961 1.00 0.00 C ATOM 481 NE2 HIS A 35 9.453 -0.480 -2.452 1.00 0.00 N ATOM 0 H HIS A 35 9.149 3.856 -2.159 1.00 0.00 H new ATOM 0 HA HIS A 35 11.749 3.243 -1.798 1.00 0.00 H new ATOM 0 HB2 HIS A 35 9.942 3.117 -4.214 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.609 2.594 -4.354 1.00 0.00 H new ATOM 0 HD1 HIS A 35 12.239 0.887 -2.082 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.363 0.983 -3.671 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.114 -1.278 -1.365 1.00 0.00 H new ATOM 489 N SER A 36 13.224 5.084 -2.544 1.00 0.00 N ATOM 490 CA SER A 36 14.177 6.076 -3.029 1.00 0.00 C ATOM 491 C SER A 36 15.108 5.469 -4.074 1.00 0.00 C ATOM 492 O SER A 36 16.222 5.052 -3.761 1.00 0.00 O ATOM 493 CB SER A 36 14.995 6.639 -1.866 1.00 0.00 C ATOM 494 OG SER A 36 15.530 7.911 -2.188 1.00 0.00 O ATOM 0 H SER A 36 13.489 4.639 -1.665 1.00 0.00 H new ATOM 0 HA SER A 36 13.616 6.886 -3.495 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.365 6.719 -0.980 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.805 5.952 -1.620 1.00 0.00 H new ATOM 0 HG SER A 36 16.047 8.250 -1.428 1.00 0.00 H new ATOM 500 N GLY A 37 14.642 5.423 -5.318 1.00 0.00 N ATOM 501 CA GLY A 37 15.444 4.866 -6.391 1.00 0.00 C ATOM 502 C GLY A 37 15.402 5.713 -7.647 1.00 0.00 C ATOM 503 O GLY A 37 14.365 5.812 -8.302 1.00 0.00 O ATOM 0 H GLY A 37 13.723 5.762 -5.602 1.00 0.00 H new ATOM 0 HA2 GLY A 37 16.477 4.770 -6.056 1.00 0.00 H new ATOM 0 HA3 GLY A 37 15.089 3.862 -6.622 1.00 0.00 H new ATOM 507 N GLU A 38 16.532 6.328 -7.983 1.00 0.00 N ATOM 508 CA GLU A 38 16.619 7.173 -9.168 1.00 0.00 C ATOM 509 C GLU A 38 16.954 6.345 -10.404 1.00 0.00 C ATOM 510 O GLU A 38 17.785 6.738 -11.223 1.00 0.00 O ATOM 511 CB GLU A 38 17.675 8.263 -8.968 1.00 0.00 C ATOM 512 CG GLU A 38 19.067 7.718 -8.697 1.00 0.00 C ATOM 513 CD GLU A 38 19.867 7.504 -9.967 1.00 0.00 C ATOM 514 OE1 GLU A 38 19.914 8.431 -10.803 1.00 0.00 O ATOM 515 OE2 GLU A 38 20.447 6.409 -10.125 1.00 0.00 O ATOM 0 H GLU A 38 17.399 6.257 -7.451 1.00 0.00 H new ATOM 0 HA GLU A 38 15.647 7.642 -9.320 1.00 0.00 H new ATOM 0 HB2 GLU A 38 17.707 8.893 -9.857 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.375 8.900 -8.136 1.00 0.00 H new ATOM 0 HG2 GLU A 38 19.603 8.409 -8.046 1.00 0.00 H new ATOM 0 HG3 GLU A 38 18.985 6.773 -8.160 1.00 0.00 H new ATOM 522 N LYS A 39 16.302 5.194 -10.533 1.00 0.00 N ATOM 523 CA LYS A 39 16.528 4.309 -11.669 1.00 0.00 C ATOM 524 C LYS A 39 15.268 3.516 -12.000 1.00 0.00 C ATOM 525 O LYS A 39 14.423 3.261 -11.143 1.00 0.00 O ATOM 526 CB LYS A 39 17.684 3.350 -11.372 1.00 0.00 C ATOM 527 CG LYS A 39 19.054 3.945 -11.646 1.00 0.00 C ATOM 528 CD LYS A 39 20.158 2.922 -11.441 1.00 0.00 C ATOM 529 CE LYS A 39 20.370 2.074 -12.686 1.00 0.00 C ATOM 530 NZ LYS A 39 19.322 1.025 -12.827 1.00 0.00 N ATOM 0 H LYS A 39 15.612 4.852 -9.864 1.00 0.00 H new ATOM 0 HA LYS A 39 16.786 4.924 -12.531 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.632 3.045 -10.327 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.561 2.449 -11.974 1.00 0.00 H new ATOM 0 HG2 LYS A 39 19.090 4.321 -12.669 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.220 4.797 -10.987 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.086 3.433 -11.185 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.906 2.277 -10.599 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.363 2.715 -13.568 1.00 0.00 H new ATOM 0 HE3 LYS A 39 21.352 1.603 -12.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.749 0.157 -13.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.904 0.825 -11.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.581 1.360 -13.475 1.00 0.00 H new ATOM 544 N PRO A 40 15.138 3.114 -13.274 1.00 0.00 N ATOM 545 CA PRO A 40 13.985 2.342 -13.747 1.00 0.00 C ATOM 546 C PRO A 40 13.973 0.921 -13.194 1.00 0.00 C ATOM 547 O PRO A 40 14.865 0.124 -13.486 1.00 0.00 O ATOM 548 CB PRO A 40 14.170 2.324 -15.266 1.00 0.00 C ATOM 549 CG PRO A 40 15.635 2.501 -15.472 1.00 0.00 C ATOM 550 CD PRO A 40 16.108 3.382 -14.349 1.00 0.00 C ATOM 0 HA PRO A 40 13.040 2.780 -13.424 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.820 1.385 -15.696 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.604 3.124 -15.743 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.150 1.540 -15.458 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.840 2.958 -16.440 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.125 3.134 -14.044 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.109 4.433 -14.636 1.00 0.00 H new ATOM 558 N SER A 41 12.958 0.610 -12.396 1.00 0.00 N ATOM 559 CA SER A 41 12.832 -0.715 -11.800 1.00 0.00 C ATOM 560 C SER A 41 13.316 -1.793 -12.765 1.00 0.00 C ATOM 561 O SER A 41 14.155 -2.623 -12.416 1.00 0.00 O ATOM 562 CB SER A 41 11.378 -0.984 -11.405 1.00 0.00 C ATOM 563 OG SER A 41 11.099 -0.479 -10.111 1.00 0.00 O ATOM 0 H SER A 41 12.210 1.257 -12.147 1.00 0.00 H new ATOM 0 HA SER A 41 13.455 -0.745 -10.906 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.709 -0.522 -12.131 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.184 -2.056 -11.430 1.00 0.00 H new ATOM 0 HG SER A 41 10.148 -0.604 -9.909 1.00 0.00 H new ATOM 569 N GLY A 42 12.781 -1.773 -13.982 1.00 0.00 N ATOM 570 CA GLY A 42 13.170 -2.753 -14.979 1.00 0.00 C ATOM 571 C GLY A 42 12.088 -3.785 -15.231 1.00 0.00 C ATOM 572 O GLY A 42 10.897 -3.517 -15.074 1.00 0.00 O ATOM 0 H GLY A 42 12.085 -1.096 -14.295 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.406 -2.243 -15.913 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.080 -3.257 -14.653 1.00 0.00 H new ATOM 576 N PRO A 43 12.502 -4.995 -15.634 1.00 0.00 N ATOM 577 CA PRO A 43 11.575 -6.095 -15.918 1.00 0.00 C ATOM 578 C PRO A 43 10.911 -6.634 -14.655 1.00 0.00 C ATOM 579 O PRO A 43 11.561 -7.264 -13.821 1.00 0.00 O ATOM 580 CB PRO A 43 12.474 -7.163 -16.546 1.00 0.00 C ATOM 581 CG PRO A 43 13.834 -6.877 -16.011 1.00 0.00 C ATOM 582 CD PRO A 43 13.907 -5.384 -15.842 1.00 0.00 C ATOM 0 HA PRO A 43 10.752 -5.779 -16.560 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.145 -8.166 -16.275 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.457 -7.105 -17.634 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.994 -7.386 -15.060 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.605 -7.230 -16.696 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.531 -5.106 -14.993 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.332 -4.900 -16.722 1.00 0.00 H new ATOM 590 N SER A 44 9.613 -6.381 -14.521 1.00 0.00 N ATOM 591 CA SER A 44 8.861 -6.838 -13.358 1.00 0.00 C ATOM 592 C SER A 44 7.667 -7.687 -13.783 1.00 0.00 C ATOM 593 O SER A 44 6.572 -7.171 -14.008 1.00 0.00 O ATOM 594 CB SER A 44 8.384 -5.643 -12.531 1.00 0.00 C ATOM 595 OG SER A 44 7.374 -6.028 -11.614 1.00 0.00 O ATOM 0 H SER A 44 9.060 -5.862 -15.203 1.00 0.00 H new ATOM 0 HA SER A 44 9.522 -7.452 -12.747 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.226 -5.212 -11.990 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.001 -4.867 -13.194 1.00 0.00 H new ATOM 0 HG SER A 44 6.611 -5.417 -11.692 1.00 0.00 H new ATOM 601 N SER A 45 7.886 -8.994 -13.891 1.00 0.00 N ATOM 602 CA SER A 45 6.830 -9.916 -14.292 1.00 0.00 C ATOM 603 C SER A 45 5.558 -9.669 -13.486 1.00 0.00 C ATOM 604 O SER A 45 5.483 -10.007 -12.305 1.00 0.00 O ATOM 605 CB SER A 45 7.290 -11.363 -14.109 1.00 0.00 C ATOM 606 OG SER A 45 7.918 -11.850 -15.283 1.00 0.00 O ATOM 0 H SER A 45 8.786 -9.438 -13.706 1.00 0.00 H new ATOM 0 HA SER A 45 6.611 -9.743 -15.346 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.983 -11.424 -13.270 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.434 -11.992 -13.863 1.00 0.00 H new ATOM 0 HG SER A 45 8.205 -12.776 -15.140 1.00 0.00 H new ATOM 612 N GLY A 46 4.560 -9.077 -14.133 1.00 0.00 N ATOM 613 CA GLY A 46 3.304 -8.794 -13.462 1.00 0.00 C ATOM 614 C GLY A 46 2.345 -9.967 -13.509 1.00 0.00 C ATOM 615 O GLY A 46 2.798 -11.110 -13.526 1.00 0.00 O ATOM 0 H GLY A 46 4.598 -8.788 -15.110 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.502 -8.532 -12.423 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.835 -7.926 -13.926 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 181 7.821 -1.502 -2.302 1.00 0.00 ZN