USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 311 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 Set 1.1: A 11 LYS NZ :NH3+ 169:sc= 0.83 (180deg=0) USER MOD Set 1.2: A 23 ASN : amide:sc= 0.692 K(o=1.5,f=-3.3) USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.104 (180deg=0) USER MOD Single : A 2 SER OG : rot 9:sc= 0.487 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= -0.182 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 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 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot -1:sc= 0.126 USER MOD Single : A 24 GLN : amide:sc=-0.00402 K(o=-0.004,f=-0.88) USER MOD Single : A 27 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.034) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.453 X(o=-0.45,f=0) USER MOD Single : A 32 GLN : amide:sc=-0.000885 K(o=-0.00088,f=-1) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.344 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= -0.1 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.957 -17.549 -2.726 1.00 0.00 N ATOM 2 CA GLY A 1 18.657 -17.364 -2.108 1.00 0.00 C ATOM 3 C GLY A 1 18.093 -15.977 -2.345 1.00 0.00 C ATOM 4 O GLY A 1 18.674 -15.182 -3.083 1.00 0.00 O ATOM 0 H1 GLY A 1 19.911 -18.338 -3.402 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.230 -16.680 -3.227 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.663 -17.762 -1.993 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.963 -18.107 -2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.740 -17.541 -1.036 1.00 0.00 H new ATOM 8 N SER A 2 16.958 -15.686 -1.719 1.00 0.00 N ATOM 9 CA SER A 2 16.313 -14.387 -1.870 1.00 0.00 C ATOM 10 C SER A 2 15.413 -14.085 -0.675 1.00 0.00 C ATOM 11 O SER A 2 14.508 -14.856 -0.354 1.00 0.00 O ATOM 12 CB SER A 2 15.494 -14.348 -3.161 1.00 0.00 C ATOM 13 OG SER A 2 16.338 -14.310 -4.299 1.00 0.00 O ATOM 0 H SER A 2 16.466 -16.332 -1.102 1.00 0.00 H new ATOM 0 HA SER A 2 17.092 -13.626 -1.918 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.848 -15.225 -3.212 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.844 -13.473 -3.157 1.00 0.00 H new ATOM 0 HG SER A 2 17.267 -14.456 -4.022 1.00 0.00 H new ATOM 19 N SER A 3 15.670 -12.958 -0.019 1.00 0.00 N ATOM 20 CA SER A 3 14.887 -12.555 1.144 1.00 0.00 C ATOM 21 C SER A 3 15.162 -11.098 1.505 1.00 0.00 C ATOM 22 O SER A 3 16.310 -10.702 1.705 1.00 0.00 O ATOM 23 CB SER A 3 15.206 -13.457 2.338 1.00 0.00 C ATOM 24 OG SER A 3 14.117 -13.509 3.242 1.00 0.00 O ATOM 0 H SER A 3 16.414 -12.308 -0.273 1.00 0.00 H new ATOM 0 HA SER A 3 13.831 -12.657 0.893 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.439 -14.462 1.987 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.092 -13.085 2.852 1.00 0.00 H new ATOM 0 HG SER A 3 14.345 -14.093 3.995 1.00 0.00 H new ATOM 30 N GLY A 4 14.099 -10.304 1.586 1.00 0.00 N ATOM 31 CA GLY A 4 14.245 -8.900 1.922 1.00 0.00 C ATOM 32 C GLY A 4 12.912 -8.221 2.167 1.00 0.00 C ATOM 33 O GLY A 4 12.478 -8.085 3.311 1.00 0.00 O ATOM 0 H GLY A 4 13.139 -10.608 1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.867 -8.805 2.812 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.767 -8.388 1.113 1.00 0.00 H new ATOM 37 N SER A 5 12.262 -7.791 1.090 1.00 0.00 N ATOM 38 CA SER A 5 10.973 -7.116 1.194 1.00 0.00 C ATOM 39 C SER A 5 9.874 -7.941 0.531 1.00 0.00 C ATOM 40 O SER A 5 9.768 -7.982 -0.695 1.00 0.00 O ATOM 41 CB SER A 5 11.046 -5.730 0.550 1.00 0.00 C ATOM 42 OG SER A 5 11.754 -4.822 1.375 1.00 0.00 O ATOM 0 H SER A 5 12.606 -7.898 0.136 1.00 0.00 H new ATOM 0 HA SER A 5 10.732 -7.005 2.251 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.536 -5.802 -0.421 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.038 -5.355 0.372 1.00 0.00 H new ATOM 0 HG SER A 5 11.788 -3.944 0.941 1.00 0.00 H new ATOM 48 N SER A 6 9.058 -8.596 1.350 1.00 0.00 N ATOM 49 CA SER A 6 7.969 -9.423 0.845 1.00 0.00 C ATOM 50 C SER A 6 6.631 -8.971 1.422 1.00 0.00 C ATOM 51 O SER A 6 5.712 -8.617 0.685 1.00 0.00 O ATOM 52 CB SER A 6 8.215 -10.893 1.188 1.00 0.00 C ATOM 53 OG SER A 6 8.368 -11.072 2.585 1.00 0.00 O ATOM 0 H SER A 6 9.131 -8.570 2.367 1.00 0.00 H new ATOM 0 HA SER A 6 7.934 -9.312 -0.239 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.382 -11.498 0.830 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.109 -11.245 0.673 1.00 0.00 H new ATOM 0 HG SER A 6 8.522 -12.020 2.778 1.00 0.00 H new ATOM 59 N GLY A 7 6.530 -8.987 2.748 1.00 0.00 N ATOM 60 CA GLY A 7 5.302 -8.577 3.403 1.00 0.00 C ATOM 61 C GLY A 7 4.217 -9.632 3.313 1.00 0.00 C ATOM 62 O GLY A 7 3.085 -9.338 2.927 1.00 0.00 O ATOM 0 H GLY A 7 7.277 -9.277 3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.508 -8.360 4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.944 -7.652 2.951 1.00 0.00 H new ATOM 66 N THR A 8 4.562 -10.866 3.667 1.00 0.00 N ATOM 67 CA THR A 8 3.610 -11.968 3.622 1.00 0.00 C ATOM 68 C THR A 8 2.272 -11.566 4.232 1.00 0.00 C ATOM 69 O THR A 8 2.182 -11.291 5.428 1.00 0.00 O ATOM 70 CB THR A 8 4.148 -13.206 4.364 1.00 0.00 C ATOM 71 OG1 THR A 8 5.387 -13.626 3.782 1.00 0.00 O ATOM 72 CG2 THR A 8 3.144 -14.348 4.312 1.00 0.00 C ATOM 0 H THR A 8 5.494 -11.127 3.988 1.00 0.00 H new ATOM 0 HA THR A 8 3.466 -12.217 2.571 1.00 0.00 H new ATOM 0 HB THR A 8 4.311 -12.934 5.407 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.723 -14.412 4.260 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.547 -15.211 4.843 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.212 -14.035 4.783 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.953 -14.618 3.273 1.00 0.00 H new ATOM 80 N GLY A 9 1.234 -11.533 3.402 1.00 0.00 N ATOM 81 CA GLY A 9 -0.086 -11.163 3.879 1.00 0.00 C ATOM 82 C GLY A 9 -1.154 -11.329 2.816 1.00 0.00 C ATOM 83 O GLY A 9 -2.310 -11.612 3.129 1.00 0.00 O ATOM 0 H GLY A 9 1.283 -11.756 2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.341 -11.775 4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.070 -10.126 4.215 1.00 0.00 H new ATOM 87 N GLU A 10 -0.766 -11.152 1.557 1.00 0.00 N ATOM 88 CA GLU A 10 -1.701 -11.282 0.445 1.00 0.00 C ATOM 89 C GLU A 10 -2.846 -10.281 0.578 1.00 0.00 C ATOM 90 O GLU A 10 -4.007 -10.614 0.343 1.00 0.00 O ATOM 91 CB GLU A 10 -2.259 -12.705 0.382 1.00 0.00 C ATOM 92 CG GLU A 10 -1.277 -13.719 -0.181 1.00 0.00 C ATOM 93 CD GLU A 10 -0.743 -13.320 -1.543 1.00 0.00 C ATOM 94 OE1 GLU A 10 -1.542 -13.262 -2.500 1.00 0.00 O ATOM 95 OE2 GLU A 10 0.475 -13.066 -1.651 1.00 0.00 O ATOM 0 H GLU A 10 0.188 -10.919 1.282 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.160 -11.070 -0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.554 -13.015 1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.161 -12.706 -0.230 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.444 -13.836 0.512 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.767 -14.690 -0.257 1.00 0.00 H new ATOM 102 N LYS A 11 -2.509 -9.052 0.955 1.00 0.00 N ATOM 103 CA LYS A 11 -3.506 -8.001 1.119 1.00 0.00 C ATOM 104 C LYS A 11 -4.196 -7.696 -0.207 1.00 0.00 C ATOM 105 O LYS A 11 -3.665 -7.957 -1.286 1.00 0.00 O ATOM 106 CB LYS A 11 -2.853 -6.732 1.670 1.00 0.00 C ATOM 107 CG LYS A 11 -2.587 -6.785 3.165 1.00 0.00 C ATOM 108 CD LYS A 11 -1.434 -7.719 3.493 1.00 0.00 C ATOM 109 CE LYS A 11 -0.962 -7.539 4.928 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.780 -8.334 5.885 1.00 0.00 N ATOM 0 H LYS A 11 -1.552 -8.759 1.153 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.256 -8.353 1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.912 -6.562 1.148 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.496 -5.879 1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.361 -5.784 3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.486 -7.119 3.684 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.746 -8.752 3.338 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.606 -7.530 2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.083 -7.839 5.007 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.012 -6.484 5.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.320 -8.335 6.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.727 -7.912 5.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.865 -9.311 5.540 1.00 0.00 H new ATOM 124 N PRO A 12 -5.409 -7.128 -0.126 1.00 0.00 N ATOM 125 CA PRO A 12 -6.197 -6.772 -1.310 1.00 0.00 C ATOM 126 C PRO A 12 -5.592 -5.603 -2.079 1.00 0.00 C ATOM 127 O PRO A 12 -6.070 -5.241 -3.155 1.00 0.00 O ATOM 128 CB PRO A 12 -7.557 -6.383 -0.727 1.00 0.00 C ATOM 129 CG PRO A 12 -7.261 -5.946 0.667 1.00 0.00 C ATOM 130 CD PRO A 12 -6.104 -6.788 1.127 1.00 0.00 C ATOM 0 HA PRO A 12 -6.245 -7.590 -2.029 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.020 -5.582 -1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.249 -7.225 -0.739 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.009 -4.886 0.699 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.128 -6.087 1.313 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.455 -6.240 1.810 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.441 -7.680 1.654 1.00 0.00 H new ATOM 138 N PHE A 13 -4.539 -5.016 -1.522 1.00 0.00 N ATOM 139 CA PHE A 13 -3.869 -3.886 -2.156 1.00 0.00 C ATOM 140 C PHE A 13 -2.361 -4.110 -2.213 1.00 0.00 C ATOM 141 O PHE A 13 -1.769 -4.673 -1.291 1.00 0.00 O ATOM 142 CB PHE A 13 -4.175 -2.593 -1.397 1.00 0.00 C ATOM 143 CG PHE A 13 -5.634 -2.407 -1.094 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.531 -2.092 -2.102 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.110 -2.547 0.200 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.874 -1.921 -1.827 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.452 -2.378 0.482 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.335 -2.063 -0.533 1.00 0.00 C ATOM 0 H PHE A 13 -4.131 -5.304 -0.633 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.245 -3.799 -3.175 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.615 -2.589 -0.462 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.823 -1.745 -1.984 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.176 -1.979 -3.116 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.424 -2.791 0.997 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.562 -1.677 -2.623 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.810 -2.492 1.494 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.384 -1.928 -0.315 1.00 0.00 H new ATOM 158 N LYS A 14 -1.743 -3.666 -3.302 1.00 0.00 N ATOM 159 CA LYS A 14 -0.304 -3.816 -3.482 1.00 0.00 C ATOM 160 C LYS A 14 0.252 -2.707 -4.368 1.00 0.00 C ATOM 161 O LYS A 14 -0.480 -2.091 -5.143 1.00 0.00 O ATOM 162 CB LYS A 14 0.014 -5.181 -4.095 1.00 0.00 C ATOM 163 CG LYS A 14 1.437 -5.647 -3.837 1.00 0.00 C ATOM 164 CD LYS A 14 1.751 -6.926 -4.595 1.00 0.00 C ATOM 165 CE LYS A 14 2.135 -6.639 -6.038 1.00 0.00 C ATOM 166 NZ LYS A 14 2.396 -7.890 -6.803 1.00 0.00 N ATOM 0 H LYS A 14 -2.217 -3.198 -4.075 1.00 0.00 H new ATOM 0 HA LYS A 14 0.169 -3.745 -2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.680 -5.920 -3.695 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.155 -5.135 -5.171 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.136 -4.866 -4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.579 -5.812 -2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.566 -7.454 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.884 -7.586 -4.573 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.335 -6.078 -6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.024 -6.009 -6.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.655 -7.651 -7.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.176 -8.413 -6.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.540 -8.480 -6.806 1.00 0.00 H new ATOM 180 N CYS A 15 1.552 -2.457 -4.250 1.00 0.00 N ATOM 181 CA CYS A 15 2.208 -1.423 -5.041 1.00 0.00 C ATOM 182 C CYS A 15 3.088 -2.041 -6.123 1.00 0.00 C ATOM 183 O CYS A 15 4.052 -2.746 -5.826 1.00 0.00 O ATOM 184 CB CYS A 15 3.049 -0.517 -4.139 1.00 0.00 C ATOM 185 SG CYS A 15 4.071 0.690 -5.043 1.00 0.00 S ATOM 0 H CYS A 15 2.172 -2.957 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 15 1.435 -0.826 -5.524 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.385 0.020 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.699 -1.138 -3.523 1.00 0.00 H new ATOM 190 N GLY A 16 2.750 -1.771 -7.380 1.00 0.00 N ATOM 191 CA GLY A 16 3.519 -2.309 -8.487 1.00 0.00 C ATOM 192 C GLY A 16 4.856 -1.613 -8.657 1.00 0.00 C ATOM 193 O GLY A 16 5.778 -2.164 -9.256 1.00 0.00 O ATOM 0 H GLY A 16 1.957 -1.189 -7.652 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.685 -3.374 -8.326 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.943 -2.212 -9.407 1.00 0.00 H new ATOM 197 N GLU A 17 4.959 -0.397 -8.128 1.00 0.00 N ATOM 198 CA GLU A 17 6.192 0.375 -8.226 1.00 0.00 C ATOM 199 C GLU A 17 7.354 -0.370 -7.576 1.00 0.00 C ATOM 200 O GLU A 17 8.339 -0.705 -8.235 1.00 0.00 O ATOM 201 CB GLU A 17 6.017 1.744 -7.566 1.00 0.00 C ATOM 202 CG GLU A 17 4.687 2.407 -7.884 1.00 0.00 C ATOM 203 CD GLU A 17 4.380 2.418 -9.369 1.00 0.00 C ATOM 204 OE1 GLU A 17 3.860 1.401 -9.875 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.661 3.442 -10.026 1.00 0.00 O ATOM 0 H GLU A 17 4.205 0.074 -7.628 1.00 0.00 H new ATOM 0 HA GLU A 17 6.419 0.515 -9.283 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.108 1.632 -6.486 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.826 2.399 -7.888 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.889 1.884 -7.356 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.698 3.431 -7.512 1.00 0.00 H new ATOM 212 N CYS A 18 7.233 -0.626 -6.278 1.00 0.00 N ATOM 213 CA CYS A 18 8.272 -1.330 -5.536 1.00 0.00 C ATOM 214 C CYS A 18 7.869 -2.779 -5.277 1.00 0.00 C ATOM 215 O CYS A 18 8.660 -3.699 -5.477 1.00 0.00 O ATOM 216 CB CYS A 18 8.548 -0.621 -4.208 1.00 0.00 C ATOM 217 SG CYS A 18 7.143 -0.639 -3.049 1.00 0.00 S ATOM 0 H CYS A 18 6.425 -0.356 -5.718 1.00 0.00 H new ATOM 0 HA CYS A 18 9.180 -1.326 -6.139 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.406 -1.092 -3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.824 0.414 -4.411 1.00 0.00 H new ATOM 222 N GLY A 19 6.631 -2.973 -4.832 1.00 0.00 N ATOM 223 CA GLY A 19 6.144 -4.311 -4.554 1.00 0.00 C ATOM 224 C GLY A 19 5.676 -4.472 -3.121 1.00 0.00 C ATOM 225 O GLY A 19 5.777 -5.555 -2.545 1.00 0.00 O ATOM 0 H GLY A 19 5.957 -2.227 -4.659 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.321 -4.542 -5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.936 -5.032 -4.758 1.00 0.00 H new ATOM 229 N LYS A 20 5.164 -3.391 -2.543 1.00 0.00 N ATOM 230 CA LYS A 20 4.680 -3.415 -1.168 1.00 0.00 C ATOM 231 C LYS A 20 3.194 -3.758 -1.121 1.00 0.00 C ATOM 232 O LYS A 20 2.555 -3.933 -2.158 1.00 0.00 O ATOM 233 CB LYS A 20 4.922 -2.061 -0.496 1.00 0.00 C ATOM 234 CG LYS A 20 6.270 -1.959 0.197 1.00 0.00 C ATOM 235 CD LYS A 20 6.278 -0.855 1.241 1.00 0.00 C ATOM 236 CE LYS A 20 7.678 -0.612 1.784 1.00 0.00 C ATOM 237 NZ LYS A 20 7.673 0.349 2.922 1.00 0.00 N ATOM 0 H LYS A 20 5.073 -2.487 -3.006 1.00 0.00 H new ATOM 0 HA LYS A 20 5.231 -4.185 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.848 -1.274 -1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.133 -1.881 0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.509 -2.911 0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.047 -1.767 -0.543 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.892 0.065 0.802 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.610 -1.122 2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.110 -1.558 2.110 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.315 -0.228 0.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.645 0.488 3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.284 1.260 2.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.086 -0.029 3.693 1.00 0.00 H new ATOM 251 N SER A 21 2.651 -3.852 0.089 1.00 0.00 N ATOM 252 CA SER A 21 1.241 -4.177 0.271 1.00 0.00 C ATOM 253 C SER A 21 0.721 -3.617 1.591 1.00 0.00 C ATOM 254 O SER A 21 1.451 -3.549 2.580 1.00 0.00 O ATOM 255 CB SER A 21 1.036 -5.692 0.230 1.00 0.00 C ATOM 256 OG SER A 21 1.819 -6.340 1.218 1.00 0.00 O ATOM 0 H SER A 21 3.166 -3.708 0.957 1.00 0.00 H new ATOM 0 HA SER A 21 0.680 -3.720 -0.544 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.017 -5.924 0.387 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.303 -6.072 -0.756 1.00 0.00 H new ATOM 0 HG SER A 21 1.669 -7.307 1.172 1.00 0.00 H new ATOM 262 N TYR A 22 -0.546 -3.218 1.599 1.00 0.00 N ATOM 263 CA TYR A 22 -1.165 -2.662 2.796 1.00 0.00 C ATOM 264 C TYR A 22 -2.586 -3.191 2.971 1.00 0.00 C ATOM 265 O TYR A 22 -3.396 -3.142 2.047 1.00 0.00 O ATOM 266 CB TYR A 22 -1.183 -1.134 2.724 1.00 0.00 C ATOM 267 CG TYR A 22 0.195 -0.513 2.709 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.894 -0.352 1.519 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.799 -0.086 3.886 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.154 0.215 1.501 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.058 0.483 3.877 1.00 0.00 C ATOM 272 CZ TYR A 22 2.731 0.631 2.683 1.00 0.00 C ATOM 273 OH TYR A 22 3.985 1.197 2.669 1.00 0.00 O ATOM 0 H TYR A 22 -1.165 -3.269 0.790 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.573 -2.972 3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.721 -0.827 1.827 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.739 -0.745 3.577 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.445 -0.676 0.592 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.275 -0.201 4.823 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.684 0.332 0.567 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.512 0.810 4.800 1.00 0.00 H new ATOM 0 HH TYR A 22 4.326 1.213 1.751 1.00 0.00 H new ATOM 283 N ASN A 23 -2.880 -3.695 4.165 1.00 0.00 N ATOM 284 CA ASN A 23 -4.202 -4.233 4.463 1.00 0.00 C ATOM 285 C ASN A 23 -5.296 -3.317 3.922 1.00 0.00 C ATOM 286 O ASN A 23 -6.294 -3.784 3.375 1.00 0.00 O ATOM 287 CB ASN A 23 -4.373 -4.415 5.973 1.00 0.00 C ATOM 288 CG ASN A 23 -3.677 -5.659 6.488 1.00 0.00 C ATOM 289 OD1 ASN A 23 -4.172 -6.774 6.323 1.00 0.00 O ATOM 290 ND2 ASN A 23 -2.521 -5.474 7.115 1.00 0.00 N ATOM 0 H ASN A 23 -2.221 -3.742 4.942 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.291 -5.204 3.975 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.976 -3.540 6.489 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.435 -4.471 6.211 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.006 -6.274 7.482 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.148 -4.532 7.229 1.00 0.00 H new ATOM 297 N GLN A 24 -5.100 -2.012 4.081 1.00 0.00 N ATOM 298 CA GLN A 24 -6.070 -1.032 3.608 1.00 0.00 C ATOM 299 C GLN A 24 -5.552 -0.306 2.371 1.00 0.00 C ATOM 300 O GLN A 24 -4.348 -0.270 2.119 1.00 0.00 O ATOM 301 CB GLN A 24 -6.384 -0.021 4.713 1.00 0.00 C ATOM 302 CG GLN A 24 -6.982 -0.650 5.961 1.00 0.00 C ATOM 303 CD GLN A 24 -6.844 0.236 7.184 1.00 0.00 C ATOM 304 OE1 GLN A 24 -6.494 1.411 7.077 1.00 0.00 O ATOM 305 NE2 GLN A 24 -7.119 -0.326 8.355 1.00 0.00 N ATOM 0 H GLN A 24 -4.279 -1.609 4.533 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.983 -1.562 3.339 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.468 0.504 4.984 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.077 0.726 4.325 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.037 -0.861 5.787 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.493 -1.605 6.152 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.406 -1.304 8.397 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.044 0.220 9.213 1.00 0.00 H new ATOM 314 N ARG A 25 -6.470 0.271 1.602 1.00 0.00 N ATOM 315 CA ARG A 25 -6.106 0.994 0.390 1.00 0.00 C ATOM 316 C ARG A 25 -5.491 2.349 0.729 1.00 0.00 C ATOM 317 O ARG A 25 -4.501 2.761 0.125 1.00 0.00 O ATOM 318 CB ARG A 25 -7.334 1.189 -0.502 1.00 0.00 C ATOM 319 CG ARG A 25 -8.478 1.916 0.187 1.00 0.00 C ATOM 320 CD ARG A 25 -9.585 2.268 -0.794 1.00 0.00 C ATOM 321 NE ARG A 25 -10.888 2.353 -0.141 1.00 0.00 N ATOM 322 CZ ARG A 25 -11.494 1.318 0.429 1.00 0.00 C ATOM 323 NH1 ARG A 25 -10.918 0.124 0.425 1.00 0.00 N ATOM 324 NH2 ARG A 25 -12.680 1.475 1.004 1.00 0.00 N ATOM 0 H ARG A 25 -7.471 0.252 1.797 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.365 0.402 -0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.042 1.749 -1.391 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.685 0.214 -0.840 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.881 1.290 0.983 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.103 2.826 0.656 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.356 3.220 -1.272 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.623 1.516 -1.583 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.359 3.258 -0.122 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.007 -0.001 -0.017 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.386 -0.669 0.864 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.127 2.392 1.008 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.144 0.679 1.441 1.00 0.00 H new ATOM 338 N VAL A 26 -6.085 3.037 1.699 1.00 0.00 N ATOM 339 CA VAL A 26 -5.596 4.344 2.119 1.00 0.00 C ATOM 340 C VAL A 26 -4.107 4.296 2.442 1.00 0.00 C ATOM 341 O VAL A 26 -3.379 5.263 2.213 1.00 0.00 O ATOM 342 CB VAL A 26 -6.361 4.860 3.352 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.257 3.866 4.499 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.837 6.226 3.770 1.00 0.00 C ATOM 0 H VAL A 26 -6.906 2.710 2.209 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.762 5.027 1.286 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.413 4.965 3.088 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.803 4.247 5.362 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.684 2.911 4.193 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.209 3.727 4.766 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.389 6.576 4.643 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.778 6.150 4.017 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.969 6.933 2.950 1.00 0.00 H new ATOM 354 N HIS A 27 -3.659 3.163 2.975 1.00 0.00 N ATOM 355 CA HIS A 27 -2.255 2.988 3.328 1.00 0.00 C ATOM 356 C HIS A 27 -1.396 2.822 2.078 1.00 0.00 C ATOM 357 O HIS A 27 -0.248 3.267 2.037 1.00 0.00 O ATOM 358 CB HIS A 27 -2.085 1.774 4.242 1.00 0.00 C ATOM 359 CG HIS A 27 -2.410 2.055 5.677 1.00 0.00 C ATOM 360 ND1 HIS A 27 -2.795 1.074 6.567 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.404 3.214 6.376 1.00 0.00 C ATOM 362 CE1 HIS A 27 -3.014 1.619 7.751 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.784 2.916 7.662 1.00 0.00 N ATOM 0 H HIS A 27 -4.248 2.354 3.172 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.925 3.882 3.857 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.725 0.968 3.884 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.057 1.419 4.174 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.148 4.191 5.994 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.328 1.093 8.640 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.874 3.588 8.424 1.00 0.00 H new ATOM 371 N LEU A 28 -1.959 2.179 1.061 1.00 0.00 N ATOM 372 CA LEU A 28 -1.245 1.953 -0.191 1.00 0.00 C ATOM 373 C LEU A 28 -1.121 3.248 -0.988 1.00 0.00 C ATOM 374 O LEU A 28 -0.017 3.702 -1.290 1.00 0.00 O ATOM 375 CB LEU A 28 -1.963 0.893 -1.026 1.00 0.00 C ATOM 376 CG LEU A 28 -1.429 0.680 -2.443 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.128 -0.108 -2.411 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.464 -0.032 -3.302 1.00 0.00 C ATOM 0 H LEU A 28 -2.908 1.805 1.079 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.243 1.599 0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.912 -0.057 -0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.017 1.164 -1.093 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.228 1.656 -2.885 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.237 -0.250 -3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.615 0.440 -1.832 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.303 -1.080 -1.950 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.067 -0.175 -4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.697 -1.002 -2.862 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.371 0.570 -3.353 1.00 0.00 H new ATOM 390 N THR A 29 -2.263 3.840 -1.325 1.00 0.00 N ATOM 391 CA THR A 29 -2.284 5.083 -2.087 1.00 0.00 C ATOM 392 C THR A 29 -1.341 6.115 -1.479 1.00 0.00 C ATOM 393 O THR A 29 -0.657 6.843 -2.198 1.00 0.00 O ATOM 394 CB THR A 29 -3.703 5.677 -2.154 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.787 6.625 -3.223 1.00 0.00 O ATOM 396 CG2 THR A 29 -4.069 6.352 -0.841 1.00 0.00 C ATOM 0 H THR A 29 -3.185 3.479 -1.082 1.00 0.00 H new ATOM 0 HA THR A 29 -1.952 4.841 -3.097 1.00 0.00 H new ATOM 0 HB THR A 29 -4.406 4.864 -2.335 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.693 6.997 -3.260 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.076 6.764 -0.912 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.032 5.621 -0.033 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.362 7.155 -0.635 1.00 0.00 H new ATOM 404 N GLN A 30 -1.310 6.173 -0.152 1.00 0.00 N ATOM 405 CA GLN A 30 -0.450 7.117 0.552 1.00 0.00 C ATOM 406 C GLN A 30 1.016 6.717 0.425 1.00 0.00 C ATOM 407 O GLN A 30 1.910 7.559 0.513 1.00 0.00 O ATOM 408 CB GLN A 30 -0.844 7.197 2.028 1.00 0.00 C ATOM 409 CG GLN A 30 -2.002 8.143 2.298 1.00 0.00 C ATOM 410 CD GLN A 30 -2.155 8.473 3.770 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.840 9.581 4.205 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.640 7.511 4.546 1.00 0.00 N ATOM 0 H GLN A 30 -1.870 5.577 0.458 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.581 8.098 0.096 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.111 6.200 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.020 7.519 2.609 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.851 9.065 1.737 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.926 7.694 1.932 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.888 6.607 4.143 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.764 7.676 5.545 1.00 0.00 H new ATOM 421 N HIS A 31 1.257 5.426 0.219 1.00 0.00 N ATOM 422 CA HIS A 31 2.615 4.914 0.080 1.00 0.00 C ATOM 423 C HIS A 31 3.139 5.139 -1.335 1.00 0.00 C ATOM 424 O HIS A 31 4.329 5.382 -1.535 1.00 0.00 O ATOM 425 CB HIS A 31 2.658 3.424 0.421 1.00 0.00 C ATOM 426 CG HIS A 31 3.768 2.685 -0.262 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.069 2.693 0.193 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.763 1.912 -1.373 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.818 1.957 -0.610 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.049 1.471 -1.568 1.00 0.00 N ATOM 0 H HIS A 31 0.529 4.715 0.145 1.00 0.00 H new ATOM 0 HA HIS A 31 3.254 5.457 0.776 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.766 3.309 1.500 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.706 2.969 0.146 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.402 3.189 1.020 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.907 1.684 -1.991 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.878 1.783 -0.501 1.00 0.00 H new ATOM 438 N GLN A 32 2.242 5.056 -2.313 1.00 0.00 N ATOM 439 CA GLN A 32 2.615 5.250 -3.709 1.00 0.00 C ATOM 440 C GLN A 32 3.302 6.597 -3.907 1.00 0.00 C ATOM 441 O GLN A 32 4.024 6.799 -4.884 1.00 0.00 O ATOM 442 CB GLN A 32 1.380 5.156 -4.607 1.00 0.00 C ATOM 443 CG GLN A 32 0.830 3.746 -4.739 1.00 0.00 C ATOM 444 CD GLN A 32 -0.455 3.693 -5.542 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.183 4.682 -5.635 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.741 2.537 -6.128 1.00 0.00 N ATOM 0 H GLN A 32 1.253 4.856 -2.164 1.00 0.00 H new ATOM 0 HA GLN A 32 3.316 4.462 -3.984 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.601 5.805 -4.208 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.632 5.533 -5.598 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.578 3.112 -5.215 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.650 3.336 -3.745 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.109 1.743 -6.025 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.592 2.443 -6.682 1.00 0.00 H new ATOM 455 N ARG A 33 3.071 7.516 -2.975 1.00 0.00 N ATOM 456 CA ARG A 33 3.666 8.845 -3.049 1.00 0.00 C ATOM 457 C ARG A 33 5.189 8.758 -3.082 1.00 0.00 C ATOM 458 O ARG A 33 5.856 9.585 -3.703 1.00 0.00 O ATOM 459 CB ARG A 33 3.219 9.694 -1.857 1.00 0.00 C ATOM 460 CG ARG A 33 1.829 10.285 -2.018 1.00 0.00 C ATOM 461 CD ARG A 33 1.380 11.005 -0.756 1.00 0.00 C ATOM 462 NE ARG A 33 2.139 12.232 -0.526 1.00 0.00 N ATOM 463 CZ ARG A 33 1.814 13.137 0.390 1.00 0.00 C ATOM 464 NH1 ARG A 33 0.749 12.953 1.159 1.00 0.00 N ATOM 465 NH2 ARG A 33 2.554 14.227 0.539 1.00 0.00 N ATOM 0 H ARG A 33 2.476 7.365 -2.160 1.00 0.00 H new ATOM 0 HA ARG A 33 3.326 9.317 -3.971 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.242 9.081 -0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.934 10.503 -1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.823 10.981 -2.857 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.121 9.492 -2.257 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.319 11.244 -0.833 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.496 10.341 0.101 1.00 0.00 H new ATOM 0 HE ARG A 33 2.964 12.403 -1.101 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.178 12.115 1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.501 13.649 1.862 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.374 14.371 -0.050 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.303 14.921 1.243 1.00 0.00 H new ATOM 479 N VAL A 34 5.734 7.749 -2.409 1.00 0.00 N ATOM 480 CA VAL A 34 7.178 7.553 -2.361 1.00 0.00 C ATOM 481 C VAL A 34 7.754 7.370 -3.761 1.00 0.00 C ATOM 482 O VAL A 34 8.963 7.482 -3.966 1.00 0.00 O ATOM 483 CB VAL A 34 7.550 6.331 -1.501 1.00 0.00 C ATOM 484 CG1 VAL A 34 6.933 6.444 -0.116 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.112 5.045 -2.186 1.00 0.00 C ATOM 0 H VAL A 34 5.197 7.055 -1.890 1.00 0.00 H new ATOM 0 HA VAL A 34 7.605 8.449 -1.910 1.00 0.00 H new ATOM 0 HB VAL A 34 8.634 6.305 -1.388 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.207 5.571 0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.301 7.346 0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.848 6.496 -0.204 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.383 4.191 -1.565 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.032 5.060 -2.332 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.607 4.961 -3.153 1.00 0.00 H new ATOM 495 N HIS A 35 6.880 7.089 -4.722 1.00 0.00 N ATOM 496 CA HIS A 35 7.302 6.892 -6.105 1.00 0.00 C ATOM 497 C HIS A 35 6.856 8.059 -6.981 1.00 0.00 C ATOM 498 O HIS A 35 7.475 8.354 -8.003 1.00 0.00 O ATOM 499 CB HIS A 35 6.733 5.582 -6.652 1.00 0.00 C ATOM 500 CG HIS A 35 6.922 4.416 -5.730 1.00 0.00 C ATOM 501 ND1 HIS A 35 8.161 3.987 -5.304 1.00 0.00 N ATOM 502 CD2 HIS A 35 6.019 3.590 -5.152 1.00 0.00 C ATOM 503 CE1 HIS A 35 8.013 2.946 -4.505 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.722 2.685 -4.396 1.00 0.00 N ATOM 0 H HIS A 35 5.876 6.993 -4.569 1.00 0.00 H new ATOM 0 HA HIS A 35 8.391 6.843 -6.123 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.669 5.711 -6.848 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.208 5.360 -7.608 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.053 4.408 -5.565 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.946 3.635 -5.264 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.811 2.401 -4.023 1.00 0.00 H new ATOM 512 N THR A 36 5.776 8.719 -6.573 1.00 0.00 N ATOM 513 CA THR A 36 5.246 9.852 -7.321 1.00 0.00 C ATOM 514 C THR A 36 5.514 11.165 -6.595 1.00 0.00 C ATOM 515 O THR A 36 4.644 12.031 -6.515 1.00 0.00 O ATOM 516 CB THR A 36 3.730 9.710 -7.558 1.00 0.00 C ATOM 517 OG1 THR A 36 3.078 9.335 -6.339 1.00 0.00 O ATOM 518 CG2 THR A 36 3.446 8.671 -8.632 1.00 0.00 C ATOM 0 H THR A 36 5.252 8.488 -5.729 1.00 0.00 H new ATOM 0 HA THR A 36 5.758 9.861 -8.283 1.00 0.00 H new ATOM 0 HB THR A 36 3.344 10.672 -7.895 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.115 9.248 -6.497 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.370 8.588 -8.782 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.920 8.974 -9.566 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.844 7.706 -8.319 1.00 0.00 H new ATOM 526 N GLY A 37 6.726 11.307 -6.066 1.00 0.00 N ATOM 527 CA GLY A 37 7.087 12.518 -5.352 1.00 0.00 C ATOM 528 C GLY A 37 6.460 13.757 -5.960 1.00 0.00 C ATOM 529 O GLY A 37 6.847 14.187 -7.046 1.00 0.00 O ATOM 0 H GLY A 37 7.464 10.605 -6.119 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.775 12.430 -4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.172 12.626 -5.351 1.00 0.00 H new ATOM 533 N GLU A 38 5.488 14.332 -5.258 1.00 0.00 N ATOM 534 CA GLU A 38 4.805 15.527 -5.737 1.00 0.00 C ATOM 535 C GLU A 38 5.525 16.789 -5.270 1.00 0.00 C ATOM 536 O GLU A 38 6.325 16.751 -4.334 1.00 0.00 O ATOM 537 CB GLU A 38 3.355 15.544 -5.248 1.00 0.00 C ATOM 538 CG GLU A 38 2.487 16.571 -5.954 1.00 0.00 C ATOM 539 CD GLU A 38 2.408 16.339 -7.451 1.00 0.00 C ATOM 540 OE1 GLU A 38 2.293 15.166 -7.863 1.00 0.00 O ATOM 541 OE2 GLU A 38 2.461 17.330 -8.209 1.00 0.00 O ATOM 0 H GLU A 38 5.157 13.989 -4.356 1.00 0.00 H new ATOM 0 HA GLU A 38 4.813 15.506 -6.827 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.921 14.554 -5.390 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.344 15.746 -4.177 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.482 16.543 -5.532 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.884 17.568 -5.765 1.00 0.00 H new ATOM 548 N LYS A 39 5.236 17.906 -5.928 1.00 0.00 N ATOM 549 CA LYS A 39 5.853 19.181 -5.582 1.00 0.00 C ATOM 550 C LYS A 39 4.963 20.348 -5.997 1.00 0.00 C ATOM 551 O LYS A 39 4.293 20.312 -7.029 1.00 0.00 O ATOM 552 CB LYS A 39 7.223 19.307 -6.253 1.00 0.00 C ATOM 553 CG LYS A 39 8.223 18.258 -5.797 1.00 0.00 C ATOM 554 CD LYS A 39 9.604 18.517 -6.374 1.00 0.00 C ATOM 555 CE LYS A 39 9.788 17.820 -7.713 1.00 0.00 C ATOM 556 NZ LYS A 39 10.749 18.545 -8.589 1.00 0.00 N ATOM 0 H LYS A 39 4.577 17.954 -6.705 1.00 0.00 H new ATOM 0 HA LYS A 39 5.980 19.212 -4.500 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.097 19.232 -7.333 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.629 20.297 -6.048 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.277 18.255 -4.708 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.880 17.270 -6.102 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.753 19.590 -6.498 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.363 18.169 -5.674 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.144 16.803 -7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.825 17.742 -8.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.847 18.038 -9.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.397 19.507 -8.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.675 18.597 -8.119 1.00 0.00 H new ATOM 570 N PRO A 40 4.955 21.408 -5.176 1.00 0.00 N ATOM 571 CA PRO A 40 4.152 22.607 -5.439 1.00 0.00 C ATOM 572 C PRO A 40 4.677 23.407 -6.626 1.00 0.00 C ATOM 573 O PRO A 40 3.901 23.938 -7.420 1.00 0.00 O ATOM 574 CB PRO A 40 4.289 23.416 -4.147 1.00 0.00 C ATOM 575 CG PRO A 40 5.582 22.969 -3.555 1.00 0.00 C ATOM 576 CD PRO A 40 5.729 21.520 -3.928 1.00 0.00 C ATOM 0 HA PRO A 40 3.122 22.359 -5.696 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.296 24.487 -4.349 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.456 23.225 -3.470 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.413 23.558 -3.943 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.580 23.095 -2.472 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.774 21.248 -4.077 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.336 20.863 -3.152 1.00 0.00 H new ATOM 584 N SER A 41 5.998 23.488 -6.742 1.00 0.00 N ATOM 585 CA SER A 41 6.627 24.226 -7.831 1.00 0.00 C ATOM 586 C SER A 41 6.076 23.776 -9.181 1.00 0.00 C ATOM 587 O SER A 41 6.296 22.643 -9.607 1.00 0.00 O ATOM 588 CB SER A 41 8.144 24.035 -7.797 1.00 0.00 C ATOM 589 OG SER A 41 8.779 24.814 -8.796 1.00 0.00 O ATOM 0 H SER A 41 6.654 23.051 -6.095 1.00 0.00 H new ATOM 0 HA SER A 41 6.399 25.284 -7.699 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.527 24.315 -6.815 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.384 22.982 -7.945 1.00 0.00 H new ATOM 0 HG SER A 41 9.748 24.675 -8.752 1.00 0.00 H new ATOM 595 N GLY A 42 5.357 24.674 -9.849 1.00 0.00 N ATOM 596 CA GLY A 42 4.786 24.351 -11.143 1.00 0.00 C ATOM 597 C GLY A 42 3.948 25.483 -11.705 1.00 0.00 C ATOM 598 O GLY A 42 3.339 26.258 -10.968 1.00 0.00 O ATOM 0 H GLY A 42 5.160 25.618 -9.517 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.588 24.115 -11.842 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.169 23.457 -11.052 1.00 0.00 H new ATOM 602 N PRO A 43 3.912 25.590 -13.042 1.00 0.00 N ATOM 603 CA PRO A 43 3.147 26.633 -13.732 1.00 0.00 C ATOM 604 C PRO A 43 1.641 26.425 -13.609 1.00 0.00 C ATOM 605 O PRO A 43 0.856 27.341 -13.854 1.00 0.00 O ATOM 606 CB PRO A 43 3.589 26.492 -15.190 1.00 0.00 C ATOM 607 CG PRO A 43 4.029 25.074 -15.317 1.00 0.00 C ATOM 608 CD PRO A 43 4.614 24.701 -13.982 1.00 0.00 C ATOM 0 HA PRO A 43 3.333 27.621 -13.310 1.00 0.00 H new ATOM 0 HB2 PRO A 43 2.771 26.716 -15.875 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.400 27.181 -15.426 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.190 24.426 -15.570 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.767 24.964 -16.111 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.441 23.651 -13.747 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.692 24.860 -13.957 1.00 0.00 H new ATOM 616 N SER A 44 1.245 25.215 -13.229 1.00 0.00 N ATOM 617 CA SER A 44 -0.168 24.885 -13.077 1.00 0.00 C ATOM 618 C SER A 44 -0.803 25.715 -11.966 1.00 0.00 C ATOM 619 O SER A 44 -1.830 26.363 -12.169 1.00 0.00 O ATOM 620 CB SER A 44 -0.336 23.395 -12.776 1.00 0.00 C ATOM 621 OG SER A 44 0.379 23.026 -11.610 1.00 0.00 O ATOM 0 H SER A 44 1.882 24.446 -13.021 1.00 0.00 H new ATOM 0 HA SER A 44 -0.673 25.118 -14.014 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.393 23.164 -12.646 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.017 22.808 -13.624 1.00 0.00 H new ATOM 0 HG SER A 44 0.254 22.069 -11.439 1.00 0.00 H new ATOM 627 N SER A 45 -0.184 25.691 -10.790 1.00 0.00 N ATOM 628 CA SER A 45 -0.689 26.437 -9.644 1.00 0.00 C ATOM 629 C SER A 45 0.076 27.745 -9.467 1.00 0.00 C ATOM 630 O SER A 45 0.189 28.266 -8.359 1.00 0.00 O ATOM 631 CB SER A 45 -0.582 25.594 -8.372 1.00 0.00 C ATOM 632 OG SER A 45 -1.604 25.930 -7.450 1.00 0.00 O ATOM 0 H SER A 45 0.669 25.162 -10.606 1.00 0.00 H new ATOM 0 HA SER A 45 -1.737 26.672 -9.828 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.651 24.536 -8.626 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.393 25.748 -7.911 1.00 0.00 H new ATOM 0 HG SER A 45 -1.515 25.376 -6.646 1.00 0.00 H new ATOM 638 N GLY A 46 0.600 28.271 -10.570 1.00 0.00 N ATOM 639 CA GLY A 46 1.349 29.513 -10.517 1.00 0.00 C ATOM 640 C GLY A 46 2.664 29.366 -9.778 1.00 0.00 C ATOM 641 O GLY A 46 3.705 29.256 -10.424 1.00 0.00 O ATOM 0 H GLY A 46 0.519 27.859 -11.500 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.543 29.860 -11.532 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.745 30.277 -10.029 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 5.713 1.230 -3.410 1.00 0.00 ZN