USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0 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 72:sc= 0.943 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.187 K(o=-0.19,f=-1.4!) USER MOD Single : A 16 HIS : no HD1:sc= -0.861 X(o=-0.86,f=-0.54) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.259 USER MOD Single : A 22 LYS NZ :NH3+ 149:sc= 0.0997 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.241 X(o=-0.24,f=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.442 X(o=-0.44,f=-0.78) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.709! F(o=-2,f=-0.71!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.355 -21.917 -8.658 1.00 0.00 N ATOM 2 CA GLY A 1 -5.564 -20.792 -7.765 1.00 0.00 C ATOM 3 C GLY A 1 -6.870 -20.893 -7.002 1.00 0.00 C ATOM 4 O GLY A 1 -7.926 -20.521 -7.514 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.449 -21.801 -9.156 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.337 -22.799 -8.107 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.129 -21.958 -9.352 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.737 -20.735 -7.057 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.554 -19.867 -8.342 1.00 0.00 H new ATOM 8 N SER A 2 -6.799 -21.399 -5.775 1.00 0.00 N ATOM 9 CA SER A 2 -7.986 -21.553 -4.942 1.00 0.00 C ATOM 10 C SER A 2 -8.854 -20.300 -4.995 1.00 0.00 C ATOM 11 O SER A 2 -10.053 -20.372 -5.262 1.00 0.00 O ATOM 12 CB SER A 2 -7.585 -21.849 -3.496 1.00 0.00 C ATOM 13 OG SER A 2 -7.283 -23.222 -3.320 1.00 0.00 O ATOM 0 H SER A 2 -5.932 -21.709 -5.336 1.00 0.00 H new ATOM 0 HA SER A 2 -8.565 -22.391 -5.330 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.719 -21.246 -3.225 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.395 -21.563 -2.825 1.00 0.00 H new ATOM 0 HG SER A 2 -7.028 -23.384 -2.388 1.00 0.00 H new ATOM 19 N SER A 3 -8.238 -19.150 -4.739 1.00 0.00 N ATOM 20 CA SER A 3 -8.953 -17.880 -4.754 1.00 0.00 C ATOM 21 C SER A 3 -10.083 -17.880 -3.728 1.00 0.00 C ATOM 22 O SER A 3 -11.199 -17.451 -4.017 1.00 0.00 O ATOM 23 CB SER A 3 -9.517 -17.603 -6.149 1.00 0.00 C ATOM 24 OG SER A 3 -8.519 -17.763 -7.143 1.00 0.00 O ATOM 0 H SER A 3 -7.245 -19.072 -4.519 1.00 0.00 H new ATOM 0 HA SER A 3 -8.247 -17.092 -4.492 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.347 -18.280 -6.350 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.916 -16.589 -6.189 1.00 0.00 H new ATOM 0 HG SER A 3 -8.312 -18.715 -7.248 1.00 0.00 H new ATOM 30 N GLY A 4 -9.783 -18.366 -2.527 1.00 0.00 N ATOM 31 CA GLY A 4 -10.783 -18.415 -1.476 1.00 0.00 C ATOM 32 C GLY A 4 -10.637 -17.277 -0.485 1.00 0.00 C ATOM 33 O GLY A 4 -10.174 -17.478 0.637 1.00 0.00 O ATOM 0 H GLY A 4 -8.866 -18.726 -2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.777 -18.379 -1.922 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.705 -19.365 -0.948 1.00 0.00 H new ATOM 37 N SER A 5 -11.033 -16.078 -0.901 1.00 0.00 N ATOM 38 CA SER A 5 -10.939 -14.902 -0.044 1.00 0.00 C ATOM 39 C SER A 5 -12.150 -13.994 -0.233 1.00 0.00 C ATOM 40 O SER A 5 -12.820 -14.041 -1.265 1.00 0.00 O ATOM 41 CB SER A 5 -9.655 -14.127 -0.344 1.00 0.00 C ATOM 42 OG SER A 5 -9.698 -13.548 -1.636 1.00 0.00 O ATOM 0 H SER A 5 -11.422 -15.896 -1.826 1.00 0.00 H new ATOM 0 HA SER A 5 -10.917 -15.239 0.992 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.515 -13.346 0.403 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.797 -14.796 -0.270 1.00 0.00 H new ATOM 0 HG SER A 5 -8.866 -13.057 -1.802 1.00 0.00 H new ATOM 48 N SER A 6 -12.425 -13.168 0.771 1.00 0.00 N ATOM 49 CA SER A 6 -13.558 -12.251 0.718 1.00 0.00 C ATOM 50 C SER A 6 -13.162 -10.936 0.052 1.00 0.00 C ATOM 51 O SER A 6 -12.513 -10.089 0.664 1.00 0.00 O ATOM 52 CB SER A 6 -14.090 -11.982 2.127 1.00 0.00 C ATOM 53 OG SER A 6 -15.155 -11.047 2.101 1.00 0.00 O ATOM 0 H SER A 6 -11.879 -13.115 1.631 1.00 0.00 H new ATOM 0 HA SER A 6 -14.344 -12.717 0.124 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.432 -12.915 2.574 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.285 -11.603 2.757 1.00 0.00 H new ATOM 0 HG SER A 6 -15.478 -10.894 3.013 1.00 0.00 H new ATOM 59 N GLY A 7 -13.558 -10.775 -1.207 1.00 0.00 N ATOM 60 CA GLY A 7 -13.236 -9.562 -1.936 1.00 0.00 C ATOM 61 C GLY A 7 -12.004 -9.718 -2.805 1.00 0.00 C ATOM 62 O GLY A 7 -11.353 -10.763 -2.790 1.00 0.00 O ATOM 0 H GLY A 7 -14.096 -11.462 -1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.084 -9.281 -2.560 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.077 -8.748 -1.229 1.00 0.00 H new ATOM 66 N HIS A 8 -11.682 -8.676 -3.566 1.00 0.00 N ATOM 67 CA HIS A 8 -10.520 -8.703 -4.446 1.00 0.00 C ATOM 68 C HIS A 8 -9.295 -8.122 -3.747 1.00 0.00 C ATOM 69 O HIS A 8 -8.617 -7.245 -4.285 1.00 0.00 O ATOM 70 CB HIS A 8 -10.808 -7.922 -5.729 1.00 0.00 C ATOM 71 CG HIS A 8 -11.828 -8.573 -6.611 1.00 0.00 C ATOM 72 ND1 HIS A 8 -13.092 -8.058 -6.806 1.00 0.00 N ATOM 73 CD2 HIS A 8 -11.764 -9.703 -7.353 1.00 0.00 C ATOM 74 CE1 HIS A 8 -13.763 -8.845 -7.629 1.00 0.00 C ATOM 75 NE2 HIS A 8 -12.979 -9.850 -7.976 1.00 0.00 N ATOM 0 H HIS A 8 -12.210 -7.803 -3.590 1.00 0.00 H new ATOM 0 HA HIS A 8 -10.312 -9.742 -4.701 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -11.153 -6.922 -5.466 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -9.880 -7.803 -6.288 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -10.916 -10.366 -7.439 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -14.779 -8.692 -7.961 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -13.235 -10.612 -8.605 1.00 0.00 H new ATOM 83 N LEU A 9 -9.017 -8.615 -2.545 1.00 0.00 N ATOM 84 CA LEU A 9 -7.874 -8.144 -1.771 1.00 0.00 C ATOM 85 C LEU A 9 -6.691 -7.830 -2.682 1.00 0.00 C ATOM 86 O LEU A 9 -6.388 -8.586 -3.605 1.00 0.00 O ATOM 87 CB LEU A 9 -7.468 -9.193 -0.734 1.00 0.00 C ATOM 88 CG LEU A 9 -8.486 -9.471 0.373 1.00 0.00 C ATOM 89 CD1 LEU A 9 -9.514 -10.491 -0.092 1.00 0.00 C ATOM 90 CD2 LEU A 9 -7.785 -9.955 1.634 1.00 0.00 C ATOM 0 H LEU A 9 -9.567 -9.341 -2.085 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.167 -7.228 -1.258 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.262 -10.128 -1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.535 -8.874 -0.270 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.005 -8.541 0.605 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.230 -10.677 0.708 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.039 -10.106 -0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.011 -11.422 -0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.525 -10.148 2.411 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.239 -10.873 1.417 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.088 -9.191 1.979 1.00 0.00 H new ATOM 102 N TYR A 10 -6.027 -6.711 -2.415 1.00 0.00 N ATOM 103 CA TYR A 10 -4.878 -6.296 -3.211 1.00 0.00 C ATOM 104 C TYR A 10 -3.576 -6.531 -2.451 1.00 0.00 C ATOM 105 O TYR A 10 -3.584 -6.780 -1.245 1.00 0.00 O ATOM 106 CB TYR A 10 -5.001 -4.820 -3.591 1.00 0.00 C ATOM 107 CG TYR A 10 -5.949 -4.568 -4.742 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.324 -4.576 -4.548 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.469 -4.322 -6.022 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.195 -4.347 -5.597 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.331 -4.090 -7.076 1.00 0.00 C ATOM 112 CZ TYR A 10 -7.693 -4.104 -6.859 1.00 0.00 C ATOM 113 OH TYR A 10 -8.556 -3.875 -7.906 1.00 0.00 O ATOM 0 H TYR A 10 -6.265 -6.075 -1.654 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.861 -6.898 -4.120 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.340 -4.257 -2.722 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.015 -4.438 -3.853 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.720 -4.764 -3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.403 -4.312 -6.196 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.262 -4.358 -5.430 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.941 -3.899 -8.065 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.042 -3.720 -8.726 1.00 0.00 H new ATOM 123 N TYR A 11 -2.459 -6.448 -3.165 1.00 0.00 N ATOM 124 CA TYR A 11 -1.148 -6.652 -2.560 1.00 0.00 C ATOM 125 C TYR A 11 -0.270 -5.416 -2.731 1.00 0.00 C ATOM 126 O TYR A 11 -0.009 -4.975 -3.850 1.00 0.00 O ATOM 127 CB TYR A 11 -0.461 -7.869 -3.182 1.00 0.00 C ATOM 128 CG TYR A 11 -1.405 -9.012 -3.480 1.00 0.00 C ATOM 129 CD1 TYR A 11 -2.287 -9.480 -2.514 1.00 0.00 C ATOM 130 CD2 TYR A 11 -1.416 -9.622 -4.728 1.00 0.00 C ATOM 131 CE1 TYR A 11 -3.151 -10.524 -2.782 1.00 0.00 C ATOM 132 CE2 TYR A 11 -2.278 -10.666 -5.005 1.00 0.00 C ATOM 133 CZ TYR A 11 -3.143 -11.114 -4.029 1.00 0.00 C ATOM 134 OH TYR A 11 -4.003 -12.153 -4.300 1.00 0.00 O ATOM 0 H TYR A 11 -2.435 -6.241 -4.163 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.291 -6.828 -1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.031 -7.565 -4.106 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.319 -8.220 -2.506 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.297 -9.020 -1.537 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.739 -9.274 -5.495 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.829 -10.877 -2.019 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.274 -11.129 -5.981 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.871 -12.455 -5.223 1.00 0.00 H new ATOM 144 N CYS A 12 0.182 -4.861 -1.611 1.00 0.00 N ATOM 145 CA CYS A 12 1.031 -3.676 -1.634 1.00 0.00 C ATOM 146 C CYS A 12 2.170 -3.842 -2.635 1.00 0.00 C ATOM 147 O CYS A 12 2.719 -4.932 -2.792 1.00 0.00 O ATOM 148 CB CYS A 12 1.598 -3.403 -0.240 1.00 0.00 C ATOM 149 SG CYS A 12 2.551 -1.855 -0.114 1.00 0.00 S ATOM 0 H CYS A 12 -0.026 -5.213 -0.676 1.00 0.00 H new ATOM 0 HA CYS A 12 0.420 -2.828 -1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.776 -3.370 0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.239 -4.236 0.049 1.00 0.00 H new ATOM 154 N SER A 13 2.521 -2.752 -3.310 1.00 0.00 N ATOM 155 CA SER A 13 3.592 -2.776 -4.299 1.00 0.00 C ATOM 156 C SER A 13 4.959 -2.754 -3.620 1.00 0.00 C ATOM 157 O SER A 13 5.792 -3.629 -3.852 1.00 0.00 O ATOM 158 CB SER A 13 3.464 -1.585 -5.251 1.00 0.00 C ATOM 159 OG SER A 13 4.567 -1.521 -6.138 1.00 0.00 O ATOM 0 H SER A 13 2.079 -1.841 -3.190 1.00 0.00 H new ATOM 0 HA SER A 13 3.504 -3.700 -4.871 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.539 -1.669 -5.821 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.401 -0.661 -4.676 1.00 0.00 H new ATOM 0 HG SER A 13 4.461 -0.753 -6.737 1.00 0.00 H new ATOM 165 N GLN A 14 5.179 -1.747 -2.781 1.00 0.00 N ATOM 166 CA GLN A 14 6.444 -1.610 -2.069 1.00 0.00 C ATOM 167 C GLN A 14 6.763 -2.875 -1.277 1.00 0.00 C ATOM 168 O GLN A 14 7.841 -3.454 -1.420 1.00 0.00 O ATOM 169 CB GLN A 14 6.396 -0.405 -1.128 1.00 0.00 C ATOM 170 CG GLN A 14 6.455 0.932 -1.850 1.00 0.00 C ATOM 171 CD GLN A 14 7.874 1.424 -2.053 1.00 0.00 C ATOM 172 OE1 GLN A 14 8.758 0.660 -2.444 1.00 0.00 O ATOM 173 NE2 GLN A 14 8.101 2.705 -1.789 1.00 0.00 N ATOM 0 H GLN A 14 4.499 -1.015 -2.578 1.00 0.00 H new ATOM 0 HA GLN A 14 7.232 -1.456 -2.806 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.480 -0.451 -0.539 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.229 -0.468 -0.428 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.965 0.839 -2.819 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.896 1.674 -1.280 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.339 3.302 -1.467 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.037 3.092 -1.908 1.00 0.00 H new ATOM 182 N CYS A 15 5.820 -3.298 -0.443 1.00 0.00 N ATOM 183 CA CYS A 15 6.000 -4.494 0.372 1.00 0.00 C ATOM 184 C CYS A 15 4.966 -5.558 0.013 1.00 0.00 C ATOM 185 O CYS A 15 4.119 -5.348 -0.856 1.00 0.00 O ATOM 186 CB CYS A 15 5.893 -4.144 1.858 1.00 0.00 C ATOM 187 SG CYS A 15 4.203 -3.748 2.409 1.00 0.00 S ATOM 0 H CYS A 15 4.923 -2.831 -0.313 1.00 0.00 H new ATOM 0 HA CYS A 15 6.993 -4.895 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.268 -4.982 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.541 -3.293 2.067 1.00 0.00 H new ATOM 192 N HIS A 16 5.042 -6.700 0.688 1.00 0.00 N ATOM 193 CA HIS A 16 4.113 -7.797 0.442 1.00 0.00 C ATOM 194 C HIS A 16 3.011 -7.824 1.497 1.00 0.00 C ATOM 195 O HIS A 16 2.768 -8.852 2.129 1.00 0.00 O ATOM 196 CB HIS A 16 4.858 -9.132 0.432 1.00 0.00 C ATOM 197 CG HIS A 16 3.979 -10.306 0.128 1.00 0.00 C ATOM 198 ND1 HIS A 16 3.473 -10.562 -1.129 1.00 0.00 N ATOM 199 CD2 HIS A 16 3.518 -11.297 0.926 1.00 0.00 C ATOM 200 CE1 HIS A 16 2.738 -11.659 -1.090 1.00 0.00 C ATOM 201 NE2 HIS A 16 2.749 -12.124 0.146 1.00 0.00 N ATOM 0 H HIS A 16 5.737 -6.890 1.410 1.00 0.00 H new ATOM 0 HA HIS A 16 3.653 -7.638 -0.534 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.658 -9.087 -0.307 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.329 -9.283 1.403 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.718 -11.415 1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 16 2.217 -12.100 -1.927 1.00 0.00 H new ATOM 0 HE2 HIS A 16 2.265 -12.962 0.469 1.00 0.00 H new ATOM 209 N TYR A 17 2.349 -6.687 1.683 1.00 0.00 N ATOM 210 CA TYR A 17 1.276 -6.580 2.664 1.00 0.00 C ATOM 211 C TYR A 17 -0.079 -6.441 1.976 1.00 0.00 C ATOM 212 O TYR A 17 -0.315 -5.490 1.231 1.00 0.00 O ATOM 213 CB TYR A 17 1.517 -5.383 3.586 1.00 0.00 C ATOM 214 CG TYR A 17 0.338 -5.055 4.473 1.00 0.00 C ATOM 215 CD1 TYR A 17 0.135 -5.731 5.670 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.574 -4.070 4.115 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.941 -5.435 6.484 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.652 -3.767 4.923 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.832 -4.452 6.107 1.00 0.00 C ATOM 220 OH TYR A 17 -2.905 -4.154 6.914 1.00 0.00 O ATOM 0 H TYR A 17 2.537 -5.827 1.167 1.00 0.00 H new ATOM 0 HA TYR A 17 1.270 -7.493 3.259 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.386 -5.586 4.212 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.758 -4.510 2.979 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.831 -6.501 5.969 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.437 -3.532 3.189 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.084 -5.971 7.411 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.351 -2.998 4.630 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.434 -3.438 6.504 1.00 0.00 H new ATOM 230 N SER A 18 -0.966 -7.397 2.232 1.00 0.00 N ATOM 231 CA SER A 18 -2.297 -7.385 1.636 1.00 0.00 C ATOM 232 C SER A 18 -3.354 -7.026 2.676 1.00 0.00 C ATOM 233 O SER A 18 -3.370 -7.575 3.777 1.00 0.00 O ATOM 234 CB SER A 18 -2.615 -8.748 1.019 1.00 0.00 C ATOM 235 OG SER A 18 -3.004 -9.680 2.013 1.00 0.00 O ATOM 0 H SER A 18 -0.787 -8.190 2.848 1.00 0.00 H new ATOM 0 HA SER A 18 -2.311 -6.627 0.852 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.413 -8.641 0.284 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.741 -9.123 0.487 1.00 0.00 H new ATOM 0 HG SER A 18 -3.203 -10.542 1.593 1.00 0.00 H new ATOM 241 N SER A 19 -4.237 -6.099 2.317 1.00 0.00 N ATOM 242 CA SER A 19 -5.296 -5.662 3.218 1.00 0.00 C ATOM 243 C SER A 19 -6.587 -5.392 2.450 1.00 0.00 C ATOM 244 O SER A 19 -6.565 -4.813 1.364 1.00 0.00 O ATOM 245 CB SER A 19 -4.866 -4.403 3.973 1.00 0.00 C ATOM 246 OG SER A 19 -5.688 -4.180 5.105 1.00 0.00 O ATOM 0 H SER A 19 -4.239 -5.636 1.408 1.00 0.00 H new ATOM 0 HA SER A 19 -5.481 -6.462 3.935 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.827 -4.501 4.288 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.917 -3.541 3.308 1.00 0.00 H new ATOM 0 HG SER A 19 -5.391 -3.370 5.571 1.00 0.00 H new ATOM 252 N ILE A 20 -7.708 -5.817 3.023 1.00 0.00 N ATOM 253 CA ILE A 20 -9.008 -5.621 2.393 1.00 0.00 C ATOM 254 C ILE A 20 -9.336 -4.138 2.260 1.00 0.00 C ATOM 255 O ILE A 20 -8.971 -3.330 3.114 1.00 0.00 O ATOM 256 CB ILE A 20 -10.129 -6.313 3.190 1.00 0.00 C ATOM 257 CG1 ILE A 20 -9.808 -7.797 3.382 1.00 0.00 C ATOM 258 CG2 ILE A 20 -11.465 -6.143 2.482 1.00 0.00 C ATOM 259 CD1 ILE A 20 -10.688 -8.479 4.406 1.00 0.00 C ATOM 0 H ILE A 20 -7.742 -6.299 3.921 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.949 -6.068 1.401 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.197 -5.845 4.172 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.913 -8.310 2.426 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.766 -7.899 3.685 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -12.247 -6.638 3.058 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.697 -5.082 2.392 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.409 -6.588 1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.404 -9.528 4.489 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.565 -7.992 5.373 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.730 -8.409 4.094 1.00 0.00 H new ATOM 271 N THR A 21 -10.029 -3.785 1.181 1.00 0.00 N ATOM 272 CA THR A 21 -10.408 -2.400 0.935 1.00 0.00 C ATOM 273 C THR A 21 -9.204 -1.570 0.502 1.00 0.00 C ATOM 274 O THR A 21 -8.898 -0.541 1.104 1.00 0.00 O ATOM 275 CB THR A 21 -11.036 -1.758 2.187 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.872 -2.708 2.857 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.852 -0.530 1.814 1.00 0.00 C ATOM 0 H THR A 21 -10.339 -4.441 0.464 1.00 0.00 H new ATOM 0 HA THR A 21 -11.146 -2.412 0.133 1.00 0.00 H new ATOM 0 HB THR A 21 -10.231 -1.450 2.854 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.266 -2.293 3.653 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.285 -0.094 2.714 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.206 0.203 1.331 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.650 -0.818 1.130 1.00 0.00 H new ATOM 285 N LYS A 22 -8.526 -2.023 -0.546 1.00 0.00 N ATOM 286 CA LYS A 22 -7.356 -1.322 -1.063 1.00 0.00 C ATOM 287 C LYS A 22 -7.538 0.189 -0.959 1.00 0.00 C ATOM 288 O LYS A 22 -6.570 0.930 -0.793 1.00 0.00 O ATOM 289 CB LYS A 22 -7.101 -1.716 -2.519 1.00 0.00 C ATOM 290 CG LYS A 22 -6.018 -0.891 -3.192 1.00 0.00 C ATOM 291 CD LYS A 22 -6.255 -0.773 -4.688 1.00 0.00 C ATOM 292 CE LYS A 22 -5.087 -0.093 -5.386 1.00 0.00 C ATOM 293 NZ LYS A 22 -3.972 -1.042 -5.655 1.00 0.00 N ATOM 0 H LYS A 22 -8.766 -2.874 -1.055 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.495 -1.610 -0.459 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.821 -2.769 -2.558 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.028 -1.612 -3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.989 0.104 -2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.046 -1.349 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.406 -1.765 -5.113 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.168 -0.206 -4.869 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.429 0.341 -6.326 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.724 0.728 -4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.473 -0.755 -6.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.309 -1.034 -4.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.355 -2.001 -5.778 1.00 0.00 H new ATOM 307 N ASN A 23 -8.785 0.639 -1.055 1.00 0.00 N ATOM 308 CA ASN A 23 -9.093 2.062 -0.971 1.00 0.00 C ATOM 309 C ASN A 23 -8.286 2.728 0.139 1.00 0.00 C ATOM 310 O ASN A 23 -7.711 3.800 -0.056 1.00 0.00 O ATOM 311 CB ASN A 23 -10.589 2.267 -0.723 1.00 0.00 C ATOM 312 CG ASN A 23 -11.045 3.672 -1.065 1.00 0.00 C ATOM 313 OD1 ASN A 23 -11.668 3.899 -2.102 1.00 0.00 O ATOM 314 ND2 ASN A 23 -10.734 4.624 -0.192 1.00 0.00 N ATOM 0 H ASN A 23 -9.598 0.039 -1.191 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.822 2.524 -1.920 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.155 1.550 -1.318 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.813 2.060 0.324 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.013 5.589 -0.369 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.216 4.390 0.655 1.00 0.00 H new ATOM 321 N CYS A 24 -8.248 2.087 1.302 1.00 0.00 N ATOM 322 CA CYS A 24 -7.511 2.618 2.443 1.00 0.00 C ATOM 323 C CYS A 24 -6.027 2.285 2.335 1.00 0.00 C ATOM 324 O CYS A 24 -5.170 3.098 2.684 1.00 0.00 O ATOM 325 CB CYS A 24 -8.078 2.056 3.748 1.00 0.00 C ATOM 326 SG CYS A 24 -7.560 2.959 5.227 1.00 0.00 S ATOM 0 H CYS A 24 -8.719 1.200 1.479 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.622 3.702 2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.167 2.065 3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.772 1.014 3.846 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.092 2.410 6.279 1.00 0.00 H new ATOM 332 N LEU A 25 -5.729 1.085 1.850 1.00 0.00 N ATOM 333 CA LEU A 25 -4.347 0.643 1.696 1.00 0.00 C ATOM 334 C LEU A 25 -3.467 1.777 1.181 1.00 0.00 C ATOM 335 O LEU A 25 -2.305 1.901 1.569 1.00 0.00 O ATOM 336 CB LEU A 25 -4.275 -0.549 0.740 1.00 0.00 C ATOM 337 CG LEU A 25 -2.878 -0.936 0.253 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.160 -1.771 1.302 1.00 0.00 C ATOM 339 CD2 LEU A 25 -2.963 -1.690 -1.066 1.00 0.00 C ATOM 0 H LEU A 25 -6.426 0.400 1.556 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.978 0.338 2.675 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.718 -1.413 1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.893 -0.329 -0.130 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.305 -0.023 0.090 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.168 -2.037 0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.067 -1.196 2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.731 -2.679 1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.960 -1.957 -1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.554 -2.596 -0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.437 -1.057 -1.817 1.00 0.00 H new ATOM 351 N LYS A 26 -4.028 2.604 0.306 1.00 0.00 N ATOM 352 CA LYS A 26 -3.297 3.731 -0.260 1.00 0.00 C ATOM 353 C LYS A 26 -2.487 4.450 0.814 1.00 0.00 C ATOM 354 O LYS A 26 -1.317 4.774 0.610 1.00 0.00 O ATOM 355 CB LYS A 26 -4.265 4.712 -0.925 1.00 0.00 C ATOM 356 CG LYS A 26 -3.591 5.960 -1.467 1.00 0.00 C ATOM 357 CD LYS A 26 -4.605 7.039 -1.809 1.00 0.00 C ATOM 358 CE LYS A 26 -3.988 8.427 -1.738 1.00 0.00 C ATOM 359 NZ LYS A 26 -4.897 9.467 -2.295 1.00 0.00 N ATOM 0 H LYS A 26 -4.988 2.515 -0.027 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.609 3.344 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.780 4.204 -1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.026 5.005 -0.201 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.886 6.343 -0.729 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.015 5.706 -2.357 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.998 6.866 -2.811 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.448 6.979 -1.121 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.753 8.667 -0.701 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.047 8.435 -2.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.440 10.399 -2.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.101 9.252 -3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.785 9.477 -1.754 1.00 0.00 H new ATOM 373 N ARG A 27 -3.117 4.694 1.959 1.00 0.00 N ATOM 374 CA ARG A 27 -2.454 5.374 3.065 1.00 0.00 C ATOM 375 C ARG A 27 -1.231 4.590 3.531 1.00 0.00 C ATOM 376 O ARG A 27 -0.108 5.095 3.502 1.00 0.00 O ATOM 377 CB ARG A 27 -3.426 5.563 4.231 1.00 0.00 C ATOM 378 CG ARG A 27 -3.139 6.798 5.069 1.00 0.00 C ATOM 379 CD ARG A 27 -1.837 6.658 5.841 1.00 0.00 C ATOM 380 NE ARG A 27 -1.374 7.937 6.373 1.00 0.00 N ATOM 381 CZ ARG A 27 -1.984 8.587 7.357 1.00 0.00 C ATOM 382 NH1 ARG A 27 -3.075 8.081 7.915 1.00 0.00 N ATOM 383 NH2 ARG A 27 -1.503 9.747 7.786 1.00 0.00 N ATOM 0 H ARG A 27 -4.085 4.431 2.145 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.125 6.351 2.712 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.441 5.628 3.840 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.387 4.682 4.872 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.087 7.674 4.422 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.960 6.965 5.766 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.976 5.954 6.661 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.072 6.239 5.188 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.536 8.354 5.966 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.448 7.190 7.589 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.541 8.583 8.671 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.664 10.140 7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.972 10.245 8.542 1.00 0.00 H new ATOM 397 N HIS A 28 -1.456 3.352 3.961 1.00 0.00 N ATOM 398 CA HIS A 28 -0.372 2.498 4.433 1.00 0.00 C ATOM 399 C HIS A 28 0.897 2.732 3.619 1.00 0.00 C ATOM 400 O HIS A 28 1.991 2.841 4.174 1.00 0.00 O ATOM 401 CB HIS A 28 -0.781 1.027 4.350 1.00 0.00 C ATOM 402 CG HIS A 28 0.377 0.092 4.185 1.00 0.00 C ATOM 403 ND1 HIS A 28 0.835 -0.724 5.198 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.170 -0.156 3.116 1.00 0.00 C ATOM 405 CE1 HIS A 28 1.861 -1.432 4.760 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.084 -1.106 3.499 1.00 0.00 N ATOM 0 H HIS A 28 -2.379 2.918 3.992 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.168 2.753 5.473 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.328 0.759 5.254 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.466 0.895 3.512 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.443 -0.773 6.138 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.097 0.307 2.143 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.422 -2.154 5.335 1.00 0.00 H new ATOM 414 N VAL A 29 0.745 2.807 2.301 1.00 0.00 N ATOM 415 CA VAL A 29 1.878 3.027 1.411 1.00 0.00 C ATOM 416 C VAL A 29 2.593 4.332 1.745 1.00 0.00 C ATOM 417 O VAL A 29 3.820 4.375 1.830 1.00 0.00 O ATOM 418 CB VAL A 29 1.436 3.060 -0.064 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.592 3.481 -0.958 1.00 0.00 C ATOM 420 CG2 VAL A 29 0.891 1.704 -0.486 1.00 0.00 C ATOM 0 H VAL A 29 -0.153 2.718 1.826 1.00 0.00 H new ATOM 0 HA VAL A 29 2.563 2.192 1.558 1.00 0.00 H new ATOM 0 HB VAL A 29 0.639 3.796 -0.171 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.261 3.499 -1.996 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.932 4.475 -0.669 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.412 2.771 -0.851 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.583 1.745 -1.531 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.666 0.947 -0.365 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.033 1.447 0.135 1.00 0.00 H new ATOM 430 N ILE A 30 1.816 5.394 1.934 1.00 0.00 N ATOM 431 CA ILE A 30 2.375 6.700 2.261 1.00 0.00 C ATOM 432 C ILE A 30 3.107 6.666 3.598 1.00 0.00 C ATOM 433 O ILE A 30 4.162 7.280 3.754 1.00 0.00 O ATOM 434 CB ILE A 30 1.282 7.783 2.315 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.521 7.836 0.988 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.893 9.138 2.635 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.864 8.433 1.110 1.00 0.00 C ATOM 0 H ILE A 30 0.798 5.375 1.866 1.00 0.00 H new ATOM 0 HA ILE A 30 3.082 6.947 1.469 1.00 0.00 H new ATOM 0 HB ILE A 30 0.578 7.528 3.107 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.098 8.420 0.271 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.439 6.827 0.585 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.107 9.893 2.669 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.394 9.092 3.602 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.616 9.402 1.863 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.345 8.439 0.132 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.458 7.836 1.803 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.788 9.454 1.483 1.00 0.00 H new ATOM 449 N GLN A 31 2.541 5.942 4.558 1.00 0.00 N ATOM 450 CA GLN A 31 3.141 5.827 5.882 1.00 0.00 C ATOM 451 C GLN A 31 4.322 4.862 5.863 1.00 0.00 C ATOM 452 O GLN A 31 5.474 5.270 6.007 1.00 0.00 O ATOM 453 CB GLN A 31 2.099 5.357 6.899 1.00 0.00 C ATOM 454 CG GLN A 31 1.115 6.441 7.307 1.00 0.00 C ATOM 455 CD GLN A 31 1.804 7.708 7.776 1.00 0.00 C ATOM 456 OE1 GLN A 31 2.104 8.597 6.978 1.00 0.00 O ATOM 457 NE2 GLN A 31 2.060 7.797 9.076 1.00 0.00 N ATOM 0 H GLN A 31 1.668 5.426 4.444 1.00 0.00 H new ATOM 0 HA GLN A 31 3.505 6.812 6.175 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.547 4.516 6.479 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.611 4.990 7.788 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.468 6.675 6.462 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.475 6.064 8.104 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.794 7.036 9.701 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.523 8.626 9.449 1.00 0.00 H new ATOM 466 N LYS A 32 4.027 3.579 5.683 1.00 0.00 N ATOM 467 CA LYS A 32 5.064 2.554 5.644 1.00 0.00 C ATOM 468 C LYS A 32 6.105 2.874 4.577 1.00 0.00 C ATOM 469 O LYS A 32 7.261 2.460 4.679 1.00 0.00 O ATOM 470 CB LYS A 32 4.443 1.182 5.371 1.00 0.00 C ATOM 471 CG LYS A 32 3.885 0.508 6.613 1.00 0.00 C ATOM 472 CD LYS A 32 4.981 -0.168 7.419 1.00 0.00 C ATOM 473 CE LYS A 32 5.349 -1.523 6.833 1.00 0.00 C ATOM 474 NZ LYS A 32 6.356 -2.234 7.669 1.00 0.00 N ATOM 0 H LYS A 32 3.078 3.224 5.562 1.00 0.00 H new ATOM 0 HA LYS A 32 5.559 2.536 6.615 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.644 1.294 4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.197 0.534 4.924 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.379 1.248 7.233 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.137 -0.230 6.323 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.864 0.471 7.443 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.651 -0.294 8.450 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.452 -2.136 6.745 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.743 -1.388 5.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.580 -3.153 7.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.221 -1.661 7.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.970 -2.386 8.623 1.00 0.00 H new ATOM 488 N HIS A 33 5.690 3.614 3.554 1.00 0.00 N ATOM 489 CA HIS A 33 6.588 3.991 2.468 1.00 0.00 C ATOM 490 C HIS A 33 6.454 5.476 2.144 1.00 0.00 C ATOM 491 O HIS A 33 5.636 5.869 1.312 1.00 0.00 O ATOM 492 CB HIS A 33 6.294 3.157 1.222 1.00 0.00 C ATOM 493 CG HIS A 33 5.826 1.767 1.527 1.00 0.00 C ATOM 494 ND1 HIS A 33 6.490 0.923 2.392 1.00 0.00 N ATOM 495 CD2 HIS A 33 4.752 1.077 1.080 1.00 0.00 C ATOM 496 CE1 HIS A 33 5.845 -0.228 2.462 1.00 0.00 C ATOM 497 NE2 HIS A 33 4.786 -0.161 1.675 1.00 0.00 N ATOM 0 H HIS A 33 4.737 3.965 3.454 1.00 0.00 H new ATOM 0 HA HIS A 33 7.611 3.798 2.792 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.535 3.664 0.626 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.195 3.102 0.611 1.00 0.00 H new ATOM 0 HD1 HIS A 33 7.345 1.152 2.899 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.006 1.433 0.385 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.134 -1.079 3.061 1.00 0.00 H new ATOM 505 N SER A 34 7.263 6.297 2.807 1.00 0.00 N ATOM 506 CA SER A 34 7.231 7.739 2.592 1.00 0.00 C ATOM 507 C SER A 34 6.930 8.065 1.132 1.00 0.00 C ATOM 508 O SER A 34 7.330 7.335 0.227 1.00 0.00 O ATOM 509 CB SER A 34 8.566 8.366 3.001 1.00 0.00 C ATOM 510 OG SER A 34 8.394 9.714 3.404 1.00 0.00 O ATOM 0 H SER A 34 7.948 5.988 3.497 1.00 0.00 H new ATOM 0 HA SER A 34 6.436 8.156 3.210 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.006 7.793 3.817 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.265 8.319 2.166 1.00 0.00 H new ATOM 0 HG SER A 34 9.261 10.091 3.662 1.00 0.00 H new ATOM 516 N ASN A 35 6.221 9.167 0.913 1.00 0.00 N ATOM 517 CA ASN A 35 5.864 9.590 -0.436 1.00 0.00 C ATOM 518 C ASN A 35 7.079 10.148 -1.170 1.00 0.00 C ATOM 519 O ASN A 35 7.324 11.355 -1.159 1.00 0.00 O ATOM 520 CB ASN A 35 4.756 10.644 -0.386 1.00 0.00 C ATOM 521 CG ASN A 35 5.073 11.772 0.577 1.00 0.00 C ATOM 522 OD1 ASN A 35 4.473 11.725 1.761 1.00 0.00 O flip ATOM 523 ND2 ASN A 35 5.849 12.674 0.261 1.00 0.00 N flip ATOM 0 H ASN A 35 5.882 9.783 1.652 1.00 0.00 H new ATOM 0 HA ASN A 35 5.502 8.717 -0.980 1.00 0.00 H new ATOM 0 HB2 ASN A 35 4.604 11.054 -1.384 1.00 0.00 H new ATOM 0 HB3 ASN A 35 3.820 10.170 -0.090 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.288 12.670 -0.660 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.053 13.425 0.920 1.00 0.00 H new ATOM 530 N ILE A 36 7.837 9.262 -1.808 1.00 0.00 N ATOM 531 CA ILE A 36 9.026 9.667 -2.548 1.00 0.00 C ATOM 532 C ILE A 36 8.771 9.643 -4.051 1.00 0.00 C ATOM 533 O ILE A 36 8.062 8.773 -4.559 1.00 0.00 O ATOM 534 CB ILE A 36 10.226 8.756 -2.228 1.00 0.00 C ATOM 535 CG1 ILE A 36 9.899 7.303 -2.580 1.00 0.00 C ATOM 536 CG2 ILE A 36 10.606 8.878 -0.760 1.00 0.00 C ATOM 537 CD1 ILE A 36 11.123 6.457 -2.853 1.00 0.00 C ATOM 0 H ILE A 36 7.649 8.260 -1.827 1.00 0.00 H new ATOM 0 HA ILE A 36 9.260 10.685 -2.237 1.00 0.00 H new ATOM 0 HB ILE A 36 11.076 9.074 -2.831 1.00 0.00 H new ATOM 0 HG12 ILE A 36 9.335 6.857 -1.761 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.253 7.287 -3.458 1.00 0.00 H new ATOM 0 HG21 ILE A 36 11.455 8.228 -0.549 1.00 0.00 H new ATOM 0 HG22 ILE A 36 10.875 9.911 -0.538 1.00 0.00 H new ATOM 0 HG23 ILE A 36 9.760 8.582 -0.139 1.00 0.00 H new ATOM 0 HD11 ILE A 36 10.816 5.440 -3.096 1.00 0.00 H new ATOM 0 HD12 ILE A 36 11.677 6.878 -3.692 1.00 0.00 H new ATOM 0 HD13 ILE A 36 11.760 6.442 -1.968 1.00 0.00 H new ATOM 549 N LEU A 37 9.355 10.604 -4.760 1.00 0.00 N ATOM 550 CA LEU A 37 9.193 10.694 -6.207 1.00 0.00 C ATOM 551 C LEU A 37 10.452 10.218 -6.926 1.00 0.00 C ATOM 552 O LEU A 37 10.361 9.781 -8.072 1.00 0.00 O ATOM 553 CB LEU A 37 8.871 12.132 -6.616 1.00 0.00 C ATOM 554 CG LEU A 37 10.050 13.106 -6.630 1.00 0.00 C ATOM 555 CD1 LEU A 37 9.836 14.188 -7.677 1.00 0.00 C ATOM 556 CD2 LEU A 37 10.248 13.724 -5.254 1.00 0.00 C ATOM 0 H LEU A 37 9.945 11.332 -4.356 1.00 0.00 H new ATOM 0 HA LEU A 37 8.365 10.047 -6.496 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.428 12.115 -7.612 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.113 12.521 -5.936 1.00 0.00 H new ATOM 0 HG LEU A 37 10.952 12.551 -6.890 1.00 0.00 H new ATOM 0 HD11 LEU A 37 10.685 14.872 -7.672 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.745 13.729 -8.661 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.924 14.740 -7.449 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.091 14.414 -5.283 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.347 14.264 -4.965 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.448 12.937 -4.527 1.00 0.00 H new TER 568 LEU A 37 HETATM 569 ZN ZN A 181 3.426 -1.693 2.003 1.00 0.00 ZN