USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.63) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -14.759 -3.234 0.547 1.00 3.19 N ATOM 2 CA HIS A 1 -14.375 -2.290 -0.528 1.00 2.65 C ATOM 3 C HIS A 1 -13.262 -1.364 -0.064 1.00 2.25 C ATOM 4 O HIS A 1 -13.387 -0.683 0.956 1.00 2.59 O ATOM 5 CB HIS A 1 -15.572 -1.441 -0.970 1.00 3.09 C ATOM 6 CG HIS A 1 -16.606 -2.179 -1.764 1.00 3.82 C ATOM 7 ND1 HIS A 1 -16.650 -2.152 -3.141 1.00 4.55 N ATOM 8 CD2 HIS A 1 -17.651 -2.945 -1.373 1.00 4.47 C ATOM 9 CE1 HIS A 1 -17.672 -2.870 -3.563 1.00 5.41 C ATOM 10 NE2 HIS A 1 -18.296 -3.363 -2.511 1.00 5.39 N ATOM 0 H1 HIS A 1 -15.520 -3.856 0.207 1.00 3.19 H new ATOM 0 H2 HIS A 1 -13.935 -3.809 0.814 1.00 3.19 H new ATOM 0 H3 HIS A 1 -15.092 -2.700 1.375 1.00 3.19 H new ATOM 0 HA HIS A 1 -14.025 -2.887 -1.371 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -16.047 -1.019 -0.084 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -15.206 -0.604 -1.565 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -17.926 -3.183 -0.356 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -17.951 -3.028 -4.594 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -19.124 -3.958 -2.538 1.00 5.39 H new ATOM 21 N ILE A 2 -12.174 -1.346 -0.818 1.00 1.94 N ATOM 22 CA ILE A 2 -11.067 -0.444 -0.546 1.00 1.74 C ATOM 23 C ILE A 2 -10.692 0.317 -1.809 1.00 1.32 C ATOM 24 O ILE A 2 -11.163 -0.016 -2.897 1.00 1.66 O ATOM 25 CB ILE A 2 -9.808 -1.160 0.018 1.00 2.25 C ATOM 26 CG1 ILE A 2 -9.312 -2.273 -0.923 1.00 2.50 C ATOM 27 CG2 ILE A 2 -10.087 -1.715 1.408 1.00 3.02 C ATOM 28 CD1 ILE A 2 -10.105 -3.565 -0.845 1.00 2.80 C ATOM 0 H ILE A 2 -12.034 -1.950 -1.628 1.00 1.94 H new ATOM 0 HA ILE A 2 -11.415 0.242 0.226 1.00 1.74 H new ATOM 0 HB ILE A 2 -9.013 -0.418 0.090 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -9.343 -1.904 -1.948 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -8.269 -2.488 -0.692 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -9.194 -2.213 1.787 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -10.359 -0.899 2.078 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -10.907 -2.431 1.356 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -9.686 -4.292 -1.541 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -10.054 -3.962 0.169 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -11.145 -3.370 -1.107 1.00 2.80 H new ATOM 40 N LEU A 3 -9.850 1.328 -1.673 1.00 1.06 N ATOM 41 CA LEU A 3 -9.474 2.149 -2.816 1.00 1.17 C ATOM 42 C LEU A 3 -8.386 1.440 -3.617 1.00 0.96 C ATOM 43 O LEU A 3 -8.549 1.151 -4.805 1.00 1.32 O ATOM 44 CB LEU A 3 -8.991 3.530 -2.341 1.00 1.68 C ATOM 45 CG LEU A 3 -9.195 4.688 -3.329 1.00 2.13 C ATOM 46 CD1 LEU A 3 -8.826 6.007 -2.675 1.00 2.91 C ATOM 47 CD2 LEU A 3 -8.381 4.486 -4.597 1.00 2.44 C ATOM 0 H LEU A 3 -9.416 1.600 -0.791 1.00 1.06 H new ATOM 0 HA LEU A 3 -10.342 2.296 -3.458 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -9.507 3.775 -1.413 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -7.929 3.461 -2.106 1.00 1.68 H new ATOM 0 HG LEU A 3 -10.249 4.709 -3.607 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -8.975 6.820 -3.386 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -9.457 6.169 -1.801 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -7.781 5.981 -2.368 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -8.549 5.323 -5.274 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -7.322 4.430 -4.345 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -8.688 3.560 -5.083 1.00 2.44 H new ATOM 59 N TYR A 4 -7.284 1.143 -2.951 1.00 0.65 N ATOM 60 CA TYR A 4 -6.178 0.442 -3.577 1.00 0.52 C ATOM 61 C TYR A 4 -5.627 -0.614 -2.639 1.00 0.49 C ATOM 62 O TYR A 4 -5.806 -0.530 -1.422 1.00 0.78 O ATOM 63 CB TYR A 4 -5.069 1.411 -3.989 1.00 0.71 C ATOM 64 CG TYR A 4 -5.140 1.818 -5.442 1.00 0.99 C ATOM 65 CD1 TYR A 4 -4.907 0.904 -6.460 1.00 1.14 C ATOM 66 CD2 TYR A 4 -5.432 3.130 -5.794 1.00 1.32 C ATOM 67 CE1 TYR A 4 -4.968 1.284 -7.787 1.00 1.50 C ATOM 68 CE2 TYR A 4 -5.495 3.519 -7.115 1.00 1.64 C ATOM 69 CZ TYR A 4 -5.279 2.540 -8.123 1.00 1.70 C ATOM 70 OH TYR A 4 -5.323 2.978 -9.428 1.00 2.08 O ATOM 0 H TYR A 4 -7.131 1.378 -1.970 1.00 0.65 H new ATOM 0 HA TYR A 4 -6.555 -0.043 -4.478 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.126 2.303 -3.366 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.101 0.948 -3.795 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -4.674 -0.121 -6.211 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -5.613 3.859 -5.018 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -4.762 0.559 -8.561 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -5.704 4.545 -7.378 1.00 1.64 H new ATOM 0 HH TYR A 4 -5.572 3.926 -9.447 1.00 2.08 H new ATOM 80 N ALA A 5 -4.954 -1.603 -3.200 1.00 0.32 N ATOM 81 CA ALA A 5 -4.412 -2.685 -2.406 1.00 0.28 C ATOM 82 C ALA A 5 -2.970 -2.971 -2.785 1.00 0.24 C ATOM 83 O ALA A 5 -2.620 -3.024 -3.963 1.00 0.35 O ATOM 84 CB ALA A 5 -5.268 -3.939 -2.555 1.00 0.33 C ATOM 0 H ALA A 5 -4.771 -1.677 -4.201 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.429 -2.378 -1.360 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.845 -4.742 -1.951 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.283 -3.728 -2.219 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.288 -4.244 -3.601 1.00 0.33 H new ATOM 90 N CYS A 6 -2.142 -3.136 -1.771 1.00 0.18 N ATOM 91 CA CYS A 6 -0.749 -3.464 -1.961 1.00 0.19 C ATOM 92 C CYS A 6 -0.618 -4.971 -2.142 1.00 0.20 C ATOM 93 O CYS A 6 -0.761 -5.747 -1.190 1.00 0.24 O ATOM 94 CB CYS A 6 0.054 -2.987 -0.762 1.00 0.22 C ATOM 95 SG CYS A 6 1.839 -3.135 -0.956 1.00 0.37 S ATOM 0 H CYS A 6 -2.420 -3.046 -0.794 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.360 -2.967 -2.850 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.193 -1.943 -0.567 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.252 -3.557 0.115 1.00 0.22 H new ATOM 100 N ASP A 7 -0.371 -5.377 -3.376 1.00 0.36 N ATOM 101 CA ASP A 7 -0.353 -6.785 -3.743 1.00 0.49 C ATOM 102 C ASP A 7 0.861 -7.500 -3.151 1.00 0.48 C ATOM 103 O ASP A 7 1.794 -6.855 -2.668 1.00 0.45 O ATOM 104 CB ASP A 7 -0.376 -6.908 -5.271 1.00 0.69 C ATOM 105 CG ASP A 7 -0.507 -8.336 -5.754 1.00 1.30 C ATOM 106 OD1 ASP A 7 0.175 -8.702 -6.737 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.285 -9.102 -5.149 1.00 2.05 O ATOM 0 H ASP A 7 -0.178 -4.742 -4.151 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.238 -7.269 -3.331 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -1.207 -6.321 -5.663 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.539 -6.477 -5.677 1.00 0.69 H new ATOM 112 N SER A 8 0.811 -8.834 -3.176 1.00 0.58 N ATOM 113 CA SER A 8 1.859 -9.704 -2.639 1.00 0.64 C ATOM 114 C SER A 8 1.799 -9.785 -1.108 1.00 0.68 C ATOM 115 O SER A 8 1.836 -10.878 -0.543 1.00 1.11 O ATOM 116 CB SER A 8 3.246 -9.271 -3.129 1.00 0.69 C ATOM 117 OG SER A 8 3.289 -9.240 -4.550 1.00 1.41 O ATOM 0 H SER A 8 0.027 -9.349 -3.577 1.00 0.58 H new ATOM 0 HA SER A 8 1.676 -10.709 -3.019 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.486 -8.285 -2.731 1.00 0.69 H new ATOM 0 HB3 SER A 8 4.002 -9.960 -2.752 1.00 0.69 H new ATOM 0 HG SER A 8 4.181 -8.960 -4.844 1.00 1.41 H new ATOM 123 N CYS A 9 1.685 -8.644 -0.432 1.00 0.36 N ATOM 124 CA CYS A 9 1.561 -8.644 1.022 1.00 0.38 C ATOM 125 C CYS A 9 0.091 -8.731 1.428 1.00 0.37 C ATOM 126 O CYS A 9 -0.269 -9.475 2.342 1.00 0.49 O ATOM 127 CB CYS A 9 2.222 -7.397 1.625 1.00 0.39 C ATOM 128 SG CYS A 9 2.994 -6.334 0.394 1.00 0.72 S ATOM 0 H CYS A 9 1.676 -7.719 -0.862 1.00 0.36 H new ATOM 0 HA CYS A 9 2.079 -9.520 1.413 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.472 -6.824 2.170 1.00 0.39 H new ATOM 0 HB3 CYS A 9 2.974 -7.708 2.350 1.00 0.39 H new ATOM 133 N GLY A 10 -0.758 -8.001 0.710 1.00 0.32 N ATOM 134 CA GLY A 10 -2.188 -8.062 0.960 1.00 0.34 C ATOM 135 C GLY A 10 -2.689 -6.889 1.774 1.00 0.34 C ATOM 136 O GLY A 10 -3.595 -7.035 2.594 1.00 0.62 O ATOM 0 H GLY A 10 -0.481 -7.368 -0.041 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.718 -8.091 0.008 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.422 -8.989 1.484 1.00 0.34 H new ATOM 140 N ASP A 11 -2.111 -5.721 1.537 1.00 0.17 N ATOM 141 CA ASP A 11 -2.443 -4.534 2.314 1.00 0.23 C ATOM 142 C ASP A 11 -3.631 -3.808 1.684 1.00 0.26 C ATOM 143 O ASP A 11 -3.618 -3.520 0.489 1.00 0.47 O ATOM 144 CB ASP A 11 -1.234 -3.598 2.380 1.00 0.33 C ATOM 145 CG ASP A 11 0.067 -4.330 2.665 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.342 -4.629 3.836 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.846 -4.585 1.704 1.00 1.24 O ATOM 0 H ASP A 11 -1.409 -5.569 0.813 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.712 -4.839 3.325 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.144 -3.062 1.435 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.402 -2.851 3.155 1.00 0.33 H new ATOM 152 N LYS A 12 -4.656 -3.518 2.478 1.00 0.30 N ATOM 153 CA LYS A 12 -5.888 -2.921 1.954 1.00 0.35 C ATOM 154 C LYS A 12 -6.033 -1.465 2.405 1.00 0.28 C ATOM 155 O LYS A 12 -6.389 -1.192 3.556 1.00 0.34 O ATOM 156 CB LYS A 12 -7.105 -3.725 2.420 1.00 0.52 C ATOM 157 CG LYS A 12 -6.980 -5.227 2.198 1.00 0.84 C ATOM 158 CD LYS A 12 -6.806 -5.578 0.731 1.00 1.06 C ATOM 159 CE LYS A 12 -6.734 -7.085 0.535 1.00 1.53 C ATOM 160 NZ LYS A 12 -6.650 -7.460 -0.903 1.00 2.22 N ATOM 0 H LYS A 12 -4.663 -3.684 3.484 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.832 -2.942 0.866 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.266 -3.538 3.482 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -7.989 -3.363 1.895 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -6.129 -5.607 2.764 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -7.869 -5.725 2.586 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -7.638 -5.172 0.155 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -5.897 -5.114 0.348 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -5.865 -7.477 1.063 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -7.614 -7.550 0.980 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.603 -8.495 -0.990 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -7.491 -7.109 -1.403 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -5.797 -7.038 -1.322 1.00 2.22 H new ATOM 174 N PHE A 13 -5.758 -0.534 1.500 1.00 0.25 N ATOM 175 CA PHE A 13 -5.825 0.888 1.820 1.00 0.25 C ATOM 176 C PHE A 13 -7.095 1.541 1.288 1.00 0.26 C ATOM 177 O PHE A 13 -7.561 1.237 0.187 1.00 0.41 O ATOM 178 CB PHE A 13 -4.597 1.617 1.278 1.00 0.32 C ATOM 179 CG PHE A 13 -3.336 1.260 2.001 1.00 0.34 C ATOM 180 CD1 PHE A 13 -2.917 1.993 3.097 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.558 0.197 1.574 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.749 1.670 3.758 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.390 -0.133 2.232 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.011 0.586 3.363 1.00 0.44 C ATOM 0 H PHE A 13 -5.486 -0.737 0.538 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.844 0.969 2.907 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.481 1.383 0.220 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.759 2.692 1.351 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.511 2.828 3.439 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.869 -0.381 0.716 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.416 2.274 4.589 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.774 -0.944 1.872 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.138 0.290 3.926 1.00 0.44 H new ATOM 194 N LEU A 14 -7.646 2.451 2.080 1.00 0.28 N ATOM 195 CA LEU A 14 -8.788 3.254 1.666 1.00 0.37 C ATOM 196 C LEU A 14 -8.309 4.579 1.082 1.00 0.33 C ATOM 197 O LEU A 14 -9.055 5.561 1.020 1.00 0.52 O ATOM 198 CB LEU A 14 -9.711 3.510 2.858 1.00 0.57 C ATOM 199 CG LEU A 14 -10.333 2.259 3.479 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.065 2.611 4.761 1.00 1.91 C ATOM 201 CD2 LEU A 14 -11.280 1.592 2.496 1.00 1.81 C ATOM 0 H LEU A 14 -7.315 2.653 3.024 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.343 2.710 0.902 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.147 4.036 3.628 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.513 4.176 2.540 1.00 0.57 H new ATOM 0 HG LEU A 14 -9.532 1.559 3.718 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -11.502 1.709 5.190 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -10.364 3.048 5.472 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -11.856 3.329 4.543 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -11.714 0.703 2.955 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -12.076 2.287 2.228 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -10.731 1.306 1.599 1.00 1.81 H new ATOM 213 N ASP A 15 -7.055 4.593 0.658 1.00 0.32 N ATOM 214 CA ASP A 15 -6.430 5.788 0.117 1.00 0.36 C ATOM 215 C ASP A 15 -5.370 5.371 -0.894 1.00 0.23 C ATOM 216 O ASP A 15 -4.809 4.280 -0.786 1.00 0.25 O ATOM 217 CB ASP A 15 -5.802 6.604 1.251 1.00 0.58 C ATOM 218 CG ASP A 15 -5.370 7.982 0.803 1.00 1.13 C ATOM 219 OD1 ASP A 15 -6.156 8.934 0.949 1.00 1.54 O ATOM 220 OD2 ASP A 15 -4.236 8.120 0.300 1.00 2.03 O ATOM 0 H ASP A 15 -6.443 3.777 0.679 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.176 6.410 -0.378 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.519 6.699 2.066 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -4.940 6.067 1.646 1.00 0.58 H new ATOM 225 N ALA A 16 -5.105 6.223 -1.880 1.00 0.25 N ATOM 226 CA ALA A 16 -4.206 5.867 -2.967 1.00 0.28 C ATOM 227 C ALA A 16 -2.807 6.320 -2.624 1.00 0.21 C ATOM 228 O ALA A 16 -1.832 5.590 -2.779 1.00 0.23 O ATOM 229 CB ALA A 16 -4.670 6.489 -4.275 1.00 0.45 C ATOM 0 H ALA A 16 -5.500 7.161 -1.947 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.210 4.785 -3.097 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.983 6.210 -5.074 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.671 6.129 -4.514 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.689 7.574 -4.175 1.00 0.45 H new ATOM 235 N ASN A 17 -2.743 7.538 -2.129 1.00 0.22 N ATOM 236 CA ASN A 17 -1.509 8.145 -1.676 1.00 0.28 C ATOM 237 C ASN A 17 -0.841 7.281 -0.606 1.00 0.24 C ATOM 238 O ASN A 17 0.364 7.027 -0.657 1.00 0.28 O ATOM 239 CB ASN A 17 -1.839 9.527 -1.125 1.00 0.39 C ATOM 240 CG ASN A 17 -0.636 10.241 -0.540 1.00 0.59 C ATOM 241 OD1 ASN A 17 -0.303 10.070 0.632 1.00 1.06 O ATOM 242 ND2 ASN A 17 0.014 11.067 -1.345 1.00 1.45 N ATOM 0 H ASN A 17 -3.558 8.143 -2.029 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.808 8.231 -2.506 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.263 10.137 -1.923 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.605 9.431 -0.356 1.00 0.39 H new ATOM 0 HD21 ASN A 17 0.820 11.587 -0.999 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -0.291 11.183 -2.311 1.00 1.45 H new ATOM 249 N SER A 18 -1.638 6.809 0.346 1.00 0.20 N ATOM 250 CA SER A 18 -1.133 5.958 1.421 1.00 0.20 C ATOM 251 C SER A 18 -0.721 4.591 0.888 1.00 0.17 C ATOM 252 O SER A 18 0.080 3.893 1.503 1.00 0.24 O ATOM 253 CB SER A 18 -2.197 5.789 2.507 1.00 0.26 C ATOM 254 OG SER A 18 -2.611 7.043 3.024 1.00 1.05 O ATOM 0 H SER A 18 -2.639 7.001 0.397 1.00 0.20 H new ATOM 0 HA SER A 18 -0.255 6.442 1.849 1.00 0.20 H new ATOM 0 HB2 SER A 18 -3.058 5.261 2.097 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.801 5.174 3.315 1.00 0.26 H new ATOM 0 HG SER A 18 -3.292 6.903 3.715 1.00 1.05 H new ATOM 260 N LEU A 19 -1.265 4.218 -0.259 1.00 0.15 N ATOM 261 CA LEU A 19 -0.946 2.938 -0.870 1.00 0.16 C ATOM 262 C LEU A 19 0.404 3.023 -1.565 1.00 0.13 C ATOM 263 O LEU A 19 1.312 2.250 -1.275 1.00 0.13 O ATOM 264 CB LEU A 19 -2.049 2.552 -1.862 1.00 0.25 C ATOM 265 CG LEU A 19 -1.900 1.200 -2.578 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.066 1.319 -3.841 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.300 0.155 -1.651 1.00 0.87 C ATOM 0 H LEU A 19 -1.930 4.784 -0.786 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.888 2.168 -0.101 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -2.999 2.550 -1.328 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.111 3.332 -2.621 1.00 0.25 H new ATOM 0 HG LEU A 19 -2.901 0.880 -2.866 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -0.985 0.342 -4.317 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.543 2.018 -4.527 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.070 1.682 -3.587 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.206 -0.792 -2.183 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.315 0.485 -1.320 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -1.948 0.022 -0.785 1.00 0.87 H new ATOM 279 N ALA A 20 0.516 3.966 -2.488 1.00 0.17 N ATOM 280 CA ALA A 20 1.765 4.199 -3.209 1.00 0.20 C ATOM 281 C ALA A 20 2.927 4.457 -2.251 1.00 0.17 C ATOM 282 O ALA A 20 4.034 3.968 -2.470 1.00 0.20 O ATOM 283 CB ALA A 20 1.612 5.357 -4.182 1.00 0.26 C ATOM 0 H ALA A 20 -0.246 4.587 -2.759 1.00 0.17 H new ATOM 0 HA ALA A 20 1.994 3.295 -3.773 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.552 5.516 -4.710 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.827 5.126 -4.902 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.347 6.261 -3.633 1.00 0.26 H new ATOM 289 N GLN A 21 2.677 5.211 -1.180 1.00 0.16 N ATOM 290 CA GLN A 21 3.721 5.478 -0.197 1.00 0.18 C ATOM 291 C GLN A 21 4.043 4.213 0.599 1.00 0.13 C ATOM 292 O GLN A 21 5.123 4.081 1.169 1.00 0.15 O ATOM 293 CB GLN A 21 3.307 6.593 0.759 1.00 0.25 C ATOM 294 CG GLN A 21 2.445 6.111 1.910 1.00 0.27 C ATOM 295 CD GLN A 21 2.146 7.202 2.911 1.00 0.60 C ATOM 296 OE1 GLN A 21 2.070 8.379 2.559 1.00 1.29 O ATOM 297 NE2 GLN A 21 1.975 6.822 4.164 1.00 1.31 N ATOM 0 H GLN A 21 1.775 5.641 -0.975 1.00 0.16 H new ATOM 0 HA GLN A 21 4.611 5.799 -0.739 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.202 7.069 1.160 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.763 7.356 0.202 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.508 5.718 1.517 1.00 0.27 H new ATOM 0 HG3 GLN A 21 2.949 5.287 2.416 1.00 0.27 H new ATOM 0 HE21 GLN A 21 2.047 5.835 4.412 1.00 1.31 H new ATOM 0 HE22 GLN A 21 1.771 7.515 4.884 1.00 1.31 H new ATOM 306 N HIS A 22 3.099 3.288 0.628 1.00 0.10 N ATOM 307 CA HIS A 22 3.297 2.021 1.305 1.00 0.10 C ATOM 308 C HIS A 22 4.182 1.119 0.455 1.00 0.10 C ATOM 309 O HIS A 22 5.047 0.421 0.967 1.00 0.12 O ATOM 310 CB HIS A 22 1.949 1.357 1.596 1.00 0.12 C ATOM 311 CG HIS A 22 2.065 -0.063 2.051 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.291 -0.445 3.353 1.00 0.18 N ATOM 313 CD2 HIS A 22 2.004 -1.203 1.330 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.365 -1.781 3.383 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.195 -2.296 2.172 1.00 0.21 N ATOM 0 H HIS A 22 2.185 3.393 0.188 1.00 0.10 H new ATOM 0 HA HIS A 22 3.795 2.195 2.259 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.428 1.933 2.361 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.335 1.392 0.696 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.385 0.179 4.154 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.833 -1.259 0.265 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.540 -2.363 4.276 1.00 0.21 H new ATOM 323 N VAL A 23 3.979 1.141 -0.849 1.00 0.13 N ATOM 324 CA VAL A 23 4.876 0.422 -1.739 1.00 0.18 C ATOM 325 C VAL A 23 6.249 1.093 -1.729 1.00 0.19 C ATOM 326 O VAL A 23 7.253 0.495 -2.115 1.00 0.23 O ATOM 327 CB VAL A 23 4.338 0.293 -3.185 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.979 -1.150 -3.489 1.00 0.30 C ATOM 329 CG2 VAL A 23 3.128 1.167 -3.406 1.00 0.21 C ATOM 0 H VAL A 23 3.217 1.638 -1.310 1.00 0.13 H new ATOM 0 HA VAL A 23 4.955 -0.597 -1.361 1.00 0.18 H new ATOM 0 HB VAL A 23 5.130 0.623 -3.858 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.602 -1.224 -4.509 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.865 -1.776 -3.383 1.00 0.30 H new ATOM 0 HG13 VAL A 23 3.211 -1.488 -2.793 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.778 1.051 -4.432 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.336 0.873 -2.717 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.395 2.209 -3.230 1.00 0.21 H new ATOM 339 N ARG A 24 6.281 2.345 -1.263 1.00 0.18 N ATOM 340 CA ARG A 24 7.539 3.037 -1.004 1.00 0.21 C ATOM 341 C ARG A 24 8.233 2.417 0.199 1.00 0.18 C ATOM 342 O ARG A 24 9.419 2.107 0.140 1.00 0.22 O ATOM 343 CB ARG A 24 7.324 4.528 -0.731 1.00 0.26 C ATOM 344 CG ARG A 24 6.670 5.299 -1.869 1.00 0.33 C ATOM 345 CD ARG A 24 7.572 5.425 -3.089 1.00 0.85 C ATOM 346 NE ARG A 24 7.734 4.159 -3.799 1.00 1.65 N ATOM 347 CZ ARG A 24 8.732 3.905 -4.640 1.00 2.54 C ATOM 348 NH1 ARG A 24 9.653 4.833 -4.888 1.00 2.86 N ATOM 349 NH2 ARG A 24 8.802 2.726 -5.242 1.00 3.52 N ATOM 0 H ARG A 24 5.448 2.897 -1.059 1.00 0.18 H new ATOM 0 HA ARG A 24 8.155 2.933 -1.897 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.708 4.634 0.162 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.288 4.985 -0.509 1.00 0.26 H new ATOM 0 HG2 ARG A 24 5.745 4.799 -2.156 1.00 0.33 H new ATOM 0 HG3 ARG A 24 6.399 6.295 -1.519 1.00 0.33 H new ATOM 0 HD2 ARG A 24 7.156 6.168 -3.769 1.00 0.85 H new ATOM 0 HD3 ARG A 24 8.550 5.791 -2.777 1.00 0.85 H new ATOM 0 HE ARG A 24 7.041 3.427 -3.640 1.00 1.65 H new ATOM 0 HH11 ARG A 24 9.595 5.744 -4.432 1.00 2.86 H new ATOM 0 HH12 ARG A 24 10.417 4.634 -5.534 1.00 2.86 H new ATOM 0 HH21 ARG A 24 8.092 2.017 -5.059 1.00 3.52 H new ATOM 0 HH22 ARG A 24 9.566 2.528 -5.888 1.00 3.52 H new ATOM 363 N ILE A 25 7.490 2.230 1.299 1.00 0.16 N ATOM 364 CA ILE A 25 8.089 1.666 2.510 1.00 0.21 C ATOM 365 C ILE A 25 8.701 0.282 2.250 1.00 0.25 C ATOM 366 O ILE A 25 9.614 -0.140 2.959 1.00 0.35 O ATOM 367 CB ILE A 25 7.107 1.572 3.710 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.159 0.380 3.567 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.323 2.865 3.858 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.374 0.063 4.823 1.00 0.32 C ATOM 0 H ILE A 25 6.498 2.455 1.373 1.00 0.16 H new ATOM 0 HA ILE A 25 8.874 2.371 2.784 1.00 0.21 H new ATOM 0 HB ILE A 25 7.698 1.417 4.612 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.460 0.580 2.755 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.737 -0.499 3.281 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.640 2.782 4.703 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.013 3.691 4.029 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.753 3.051 2.948 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.725 -0.794 4.640 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.064 -0.171 5.634 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.767 0.925 5.100 1.00 0.32 H new ATOM 382 N HIS A 26 8.199 -0.412 1.229 1.00 0.25 N ATOM 383 CA HIS A 26 8.725 -1.725 0.859 1.00 0.34 C ATOM 384 C HIS A 26 10.069 -1.603 0.141 1.00 0.49 C ATOM 385 O HIS A 26 10.998 -2.363 0.417 1.00 0.65 O ATOM 386 CB HIS A 26 7.734 -2.489 -0.034 1.00 0.34 C ATOM 387 CG HIS A 26 6.512 -2.979 0.681 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.543 -3.886 1.723 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.202 -2.674 0.491 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.282 -4.101 2.119 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.442 -3.390 1.411 1.00 0.40 N ATOM 0 H HIS A 26 7.429 -0.087 0.644 1.00 0.25 H new ATOM 0 HA HIS A 26 8.870 -2.283 1.784 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.426 -1.839 -0.853 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.247 -3.342 -0.479 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.378 -4.316 2.120 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.815 -1.990 -0.250 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.996 -4.771 2.916 1.00 0.36 H new ATOM 399 N THR A 27 10.177 -0.641 -0.769 1.00 0.63 N ATOM 400 CA THR A 27 11.390 -0.480 -1.564 1.00 0.86 C ATOM 401 C THR A 27 12.496 0.192 -0.745 1.00 1.02 C ATOM 402 O THR A 27 13.680 0.086 -1.073 1.00 1.20 O ATOM 403 CB THR A 27 11.113 0.326 -2.859 1.00 1.16 C ATOM 404 OG1 THR A 27 12.249 0.281 -3.732 1.00 1.78 O ATOM 405 CG2 THR A 27 10.771 1.776 -2.553 1.00 1.94 C ATOM 0 H THR A 27 9.443 0.037 -0.974 1.00 0.63 H new ATOM 0 HA THR A 27 11.728 -1.476 -1.851 1.00 0.86 H new ATOM 0 HB THR A 27 10.256 -0.136 -3.350 1.00 1.16 H new ATOM 0 HG1 THR A 27 12.057 0.793 -4.545 1.00 1.78 H new ATOM 0 HG21 THR A 27 10.583 2.310 -3.485 1.00 1.94 H new ATOM 0 HG22 THR A 27 9.880 1.815 -1.926 1.00 1.94 H new ATOM 0 HG23 THR A 27 11.604 2.244 -2.029 1.00 1.94 H new ATOM 413 N ALA A 28 12.103 0.863 0.332 1.00 1.23 N ATOM 414 CA ALA A 28 13.052 1.520 1.217 1.00 1.60 C ATOM 415 C ALA A 28 13.680 0.513 2.170 1.00 2.16 C ATOM 416 O ALA A 28 13.259 -0.643 2.231 1.00 2.81 O ATOM 417 CB ALA A 28 12.357 2.623 1.999 1.00 2.17 C ATOM 0 H ALA A 28 11.128 0.965 0.612 1.00 1.23 H new ATOM 0 HA ALA A 28 13.844 1.961 0.612 1.00 1.60 H new ATOM 0 HB1 ALA A 28 13.075 3.109 2.659 1.00 2.17 H new ATOM 0 HB2 ALA A 28 11.946 3.357 1.306 1.00 2.17 H new ATOM 0 HB3 ALA A 28 11.550 2.195 2.594 1.00 2.17 H new ATOM 423 N GLN A 29 14.684 0.950 2.913 1.00 2.71 N ATOM 424 CA GLN A 29 15.343 0.098 3.887 1.00 3.78 C ATOM 425 C GLN A 29 15.220 0.711 5.276 1.00 4.53 C ATOM 426 O GLN A 29 15.930 1.701 5.552 1.00 5.09 O ATOM 427 CB GLN A 29 16.817 -0.105 3.525 1.00 4.25 C ATOM 428 CG GLN A 29 17.550 -1.048 4.466 1.00 4.90 C ATOM 429 CD GLN A 29 19.027 -1.167 4.145 1.00 5.67 C ATOM 430 OE1 GLN A 29 19.643 -0.227 3.641 1.00 6.36 O ATOM 431 NE2 GLN A 29 19.599 -2.327 4.426 1.00 5.91 N ATOM 432 OXT GLN A 29 14.403 0.212 6.078 1.00 4.97 O ATOM 0 H GLN A 29 15.062 1.896 2.859 1.00 2.71 H new ATOM 0 HA GLN A 29 14.856 -0.877 3.882 1.00 3.78 H new ATOM 0 HB2 GLN A 29 16.883 -0.495 2.509 1.00 4.25 H new ATOM 0 HB3 GLN A 29 17.320 0.862 3.528 1.00 4.25 H new ATOM 0 HG2 GLN A 29 17.433 -0.695 5.491 1.00 4.90 H new ATOM 0 HG3 GLN A 29 17.091 -2.035 4.414 1.00 4.90 H new ATOM 0 HE21 GLN A 29 19.050 -3.078 4.843 1.00 5.91 H new ATOM 0 HE22 GLN A 29 20.589 -2.469 4.225 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.631 -4.128 0.965 1.00 0.34 ZN