USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 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= -0.0991 X(o=-0.099,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 22:sc= 0.55 USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0688) USER MOD Single : A 17 ASN : amide:sc= -1.87! K(o=-1.9!,f=-0.085) USER MOD Single : A 18 SER OG : rot 68:sc= 1.21 USER MOD Single : A 21 GLN : amide:sc= -0.291 K(o=-0.29,f=-2.1!) USER MOD Single : A 27 THR OG1 : rot 3:sc= 0.323 USER MOD Single : A 29 GLN : amide:sc= -1.17! K(o=-1.2!,f=-0.0092) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -14.271 2.090 1.719 1.00 3.19 N ATOM 2 CA HIS A 1 -13.876 0.772 1.175 1.00 2.65 C ATOM 3 C HIS A 1 -12.385 0.767 0.862 1.00 2.25 C ATOM 4 O HIS A 1 -11.841 1.761 0.383 1.00 2.59 O ATOM 5 CB HIS A 1 -14.682 0.464 -0.090 1.00 3.09 C ATOM 6 CG HIS A 1 -15.030 -0.983 -0.251 1.00 3.82 C ATOM 7 ND1 HIS A 1 -14.819 -1.683 -1.419 1.00 4.55 N ATOM 8 CD2 HIS A 1 -15.608 -1.856 0.607 1.00 4.47 C ATOM 9 CE1 HIS A 1 -15.255 -2.922 -1.271 1.00 5.41 C ATOM 10 NE2 HIS A 1 -15.737 -3.053 -0.051 1.00 5.39 N ATOM 0 H1 HIS A 1 -15.289 2.087 1.931 1.00 3.19 H new ATOM 0 H2 HIS A 1 -13.737 2.280 2.591 1.00 3.19 H new ATOM 0 H3 HIS A 1 -14.065 2.831 1.018 1.00 3.19 H new ATOM 0 HA HIS A 1 -14.084 0.003 1.919 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -15.602 1.049 -0.074 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -14.112 0.789 -0.960 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -15.912 -1.649 1.622 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -15.222 -3.697 -2.023 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -16.140 -3.905 0.340 1.00 5.39 H new ATOM 21 N ILE A 2 -11.722 -0.349 1.134 1.00 1.94 N ATOM 22 CA ILE A 2 -10.279 -0.445 0.946 1.00 1.74 C ATOM 23 C ILE A 2 -9.938 -1.159 -0.361 1.00 1.32 C ATOM 24 O ILE A 2 -9.446 -2.289 -0.372 1.00 1.66 O ATOM 25 CB ILE A 2 -9.568 -1.146 2.136 1.00 2.25 C ATOM 26 CG1 ILE A 2 -10.199 -2.510 2.484 1.00 2.50 C ATOM 27 CG2 ILE A 2 -9.569 -0.234 3.353 1.00 3.02 C ATOM 28 CD1 ILE A 2 -11.480 -2.434 3.295 1.00 2.80 C ATOM 0 H ILE A 2 -12.159 -1.201 1.486 1.00 1.94 H new ATOM 0 HA ILE A 2 -9.908 0.579 0.899 1.00 1.74 H new ATOM 0 HB ILE A 2 -8.541 -1.343 1.828 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -10.404 -3.046 1.557 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -9.470 -3.100 3.039 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -9.069 -0.734 4.182 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -9.043 0.690 3.115 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -10.597 -0.004 3.635 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -11.848 -3.441 3.490 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -11.282 -1.931 4.241 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -12.231 -1.875 2.737 1.00 2.80 H new ATOM 40 N LEU A 3 -10.213 -0.484 -1.469 1.00 1.06 N ATOM 41 CA LEU A 3 -9.973 -1.044 -2.798 1.00 1.17 C ATOM 42 C LEU A 3 -8.487 -1.094 -3.133 1.00 0.96 C ATOM 43 O LEU A 3 -8.007 -2.065 -3.722 1.00 1.32 O ATOM 44 CB LEU A 3 -10.682 -0.208 -3.862 1.00 1.68 C ATOM 45 CG LEU A 3 -10.467 -0.682 -5.301 1.00 2.13 C ATOM 46 CD1 LEU A 3 -11.439 -1.794 -5.659 1.00 2.91 C ATOM 47 CD2 LEU A 3 -10.583 0.481 -6.270 1.00 2.44 C ATOM 0 H LEU A 3 -10.605 0.458 -1.476 1.00 1.06 H new ATOM 0 HA LEU A 3 -10.366 -2.061 -2.790 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -11.751 -0.208 -3.651 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -10.341 0.824 -3.780 1.00 1.68 H new ATOM 0 HG LEU A 3 -9.458 -1.087 -5.379 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -11.265 -2.113 -6.687 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -11.289 -2.639 -4.987 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -12.461 -1.429 -5.561 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -10.427 0.123 -7.288 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -11.576 0.924 -6.189 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -9.830 1.231 -6.030 1.00 2.44 H new ATOM 59 N TYR A 4 -7.768 -0.043 -2.763 1.00 0.65 N ATOM 60 CA TYR A 4 -6.377 0.115 -3.162 1.00 0.52 C ATOM 61 C TYR A 4 -5.512 -0.934 -2.480 1.00 0.49 C ATOM 62 O TYR A 4 -5.267 -0.869 -1.276 1.00 0.78 O ATOM 63 CB TYR A 4 -5.894 1.526 -2.833 1.00 0.71 C ATOM 64 CG TYR A 4 -6.794 2.581 -3.420 1.00 0.99 C ATOM 65 CD1 TYR A 4 -6.948 2.717 -4.794 1.00 1.14 C ATOM 66 CD2 TYR A 4 -7.466 3.467 -2.590 1.00 1.32 C ATOM 67 CE1 TYR A 4 -7.750 3.710 -5.321 1.00 1.50 C ATOM 68 CE2 TYR A 4 -8.271 4.453 -3.108 1.00 1.64 C ATOM 69 CZ TYR A 4 -8.492 4.476 -4.527 1.00 1.70 C ATOM 70 OH TYR A 4 -9.206 5.570 -4.996 1.00 2.08 O ATOM 0 H TYR A 4 -8.128 0.716 -2.184 1.00 0.65 H new ATOM 0 HA TYR A 4 -6.296 -0.029 -4.239 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.847 1.650 -1.751 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.881 1.661 -3.213 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -6.434 2.038 -5.458 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -7.355 3.380 -1.519 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -7.775 3.866 -6.389 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -8.726 5.192 -2.465 1.00 1.64 H new ATOM 0 HH TYR A 4 -9.683 5.993 -4.252 1.00 2.08 H new ATOM 80 N ALA A 5 -5.061 -1.909 -3.252 1.00 0.32 N ATOM 81 CA ALA A 5 -4.385 -3.062 -2.693 1.00 0.28 C ATOM 82 C ALA A 5 -2.888 -3.042 -2.954 1.00 0.24 C ATOM 83 O ALA A 5 -2.439 -2.887 -4.089 1.00 0.35 O ATOM 84 CB ALA A 5 -4.993 -4.343 -3.240 1.00 0.33 C ATOM 0 H ALA A 5 -5.152 -1.923 -4.268 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.524 -3.022 -1.613 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.476 -5.202 -2.812 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.050 -4.386 -2.975 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -4.890 -4.360 -4.325 1.00 0.33 H new ATOM 90 N CYS A 6 -2.129 -3.196 -1.883 1.00 0.18 N ATOM 91 CA CYS A 6 -0.694 -3.367 -1.972 1.00 0.19 C ATOM 92 C CYS A 6 -0.388 -4.839 -2.218 1.00 0.20 C ATOM 93 O CYS A 6 -0.457 -5.665 -1.299 1.00 0.24 O ATOM 94 CB CYS A 6 -0.028 -2.890 -0.684 1.00 0.22 C ATOM 95 SG CYS A 6 1.775 -2.905 -0.723 1.00 0.37 S ATOM 0 H CYS A 6 -2.492 -3.206 -0.930 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.301 -2.773 -2.797 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.366 -1.876 -0.470 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.366 -3.519 0.139 1.00 0.22 H new ATOM 100 N ASP A 7 -0.075 -5.160 -3.464 1.00 0.36 N ATOM 101 CA ASP A 7 0.148 -6.540 -3.887 1.00 0.49 C ATOM 102 C ASP A 7 1.305 -7.189 -3.126 1.00 0.48 C ATOM 103 O ASP A 7 2.133 -6.494 -2.530 1.00 0.45 O ATOM 104 CB ASP A 7 0.420 -6.576 -5.397 1.00 0.69 C ATOM 105 CG ASP A 7 0.707 -7.970 -5.920 1.00 1.30 C ATOM 106 OD1 ASP A 7 1.881 -8.263 -6.234 1.00 1.65 O ATOM 107 OD2 ASP A 7 -0.232 -8.781 -6.010 1.00 2.05 O ATOM 0 H ASP A 7 0.032 -4.475 -4.212 1.00 0.36 H new ATOM 0 HA ASP A 7 -0.752 -7.112 -3.661 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.442 -6.168 -5.925 1.00 0.69 H new ATOM 0 HB3 ASP A 7 1.268 -5.929 -5.622 1.00 0.69 H new ATOM 112 N SER A 8 1.321 -8.525 -3.129 1.00 0.58 N ATOM 113 CA SER A 8 2.395 -9.328 -2.539 1.00 0.64 C ATOM 114 C SER A 8 2.243 -9.469 -1.021 1.00 0.68 C ATOM 115 O SER A 8 2.498 -10.539 -0.470 1.00 1.11 O ATOM 116 CB SER A 8 3.773 -8.759 -2.901 1.00 0.69 C ATOM 117 OG SER A 8 3.905 -8.613 -4.308 1.00 1.41 O ATOM 0 H SER A 8 0.579 -9.086 -3.547 1.00 0.58 H new ATOM 0 HA SER A 8 2.315 -10.328 -2.965 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.911 -7.793 -2.416 1.00 0.69 H new ATOM 0 HB3 SER A 8 4.554 -9.419 -2.524 1.00 0.69 H new ATOM 0 HG SER A 8 3.016 -8.574 -4.718 1.00 1.41 H new ATOM 123 N CYS A 9 1.839 -8.404 -0.344 1.00 0.36 N ATOM 124 CA CYS A 9 1.619 -8.469 1.097 1.00 0.38 C ATOM 125 C CYS A 9 0.134 -8.600 1.412 1.00 0.37 C ATOM 126 O CYS A 9 -0.255 -9.304 2.343 1.00 0.49 O ATOM 127 CB CYS A 9 2.200 -7.232 1.775 1.00 0.39 C ATOM 128 SG CYS A 9 2.958 -6.093 0.607 1.00 0.72 S ATOM 0 H CYS A 9 1.658 -7.492 -0.763 1.00 0.36 H new ATOM 0 HA CYS A 9 2.128 -9.352 1.483 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.409 -6.715 2.319 1.00 0.39 H new ATOM 0 HB3 CYS A 9 2.943 -7.541 2.510 1.00 0.39 H new ATOM 133 N GLY A 10 -0.689 -7.923 0.615 1.00 0.32 N ATOM 134 CA GLY A 10 -2.127 -8.004 0.786 1.00 0.34 C ATOM 135 C GLY A 10 -2.683 -6.858 1.603 1.00 0.34 C ATOM 136 O GLY A 10 -3.721 -6.995 2.250 1.00 0.62 O ATOM 0 H GLY A 10 -0.383 -7.319 -0.148 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.605 -8.012 -0.193 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.379 -8.947 1.272 1.00 0.34 H new ATOM 140 N ASP A 11 -2.001 -5.718 1.567 1.00 0.17 N ATOM 141 CA ASP A 11 -2.418 -4.560 2.350 1.00 0.23 C ATOM 142 C ASP A 11 -3.517 -3.810 1.613 1.00 0.26 C ATOM 143 O ASP A 11 -3.331 -3.393 0.472 1.00 0.47 O ATOM 144 CB ASP A 11 -1.237 -3.613 2.596 1.00 0.33 C ATOM 145 CG ASP A 11 0.028 -4.329 3.017 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.181 -4.636 4.211 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.898 -4.557 2.143 1.00 1.24 O ATOM 0 H ASP A 11 -1.161 -5.571 1.007 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.790 -4.914 3.311 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.039 -3.046 1.686 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.512 -2.893 3.367 1.00 0.33 H new ATOM 152 N LYS A 12 -4.661 -3.645 2.252 1.00 0.30 N ATOM 153 CA LYS A 12 -5.786 -2.978 1.614 1.00 0.35 C ATOM 154 C LYS A 12 -5.957 -1.579 2.195 1.00 0.28 C ATOM 155 O LYS A 12 -6.315 -1.424 3.364 1.00 0.34 O ATOM 156 CB LYS A 12 -7.067 -3.788 1.812 1.00 0.52 C ATOM 157 CG LYS A 12 -6.914 -5.274 1.529 1.00 0.84 C ATOM 158 CD LYS A 12 -6.498 -5.548 0.094 1.00 1.06 C ATOM 159 CE LYS A 12 -6.365 -7.041 -0.160 1.00 1.53 C ATOM 160 NZ LYS A 12 -5.989 -7.347 -1.565 1.00 2.22 N ATOM 0 H LYS A 12 -4.837 -3.961 3.206 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.587 -2.899 0.545 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.411 -3.658 2.838 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -7.843 -3.384 1.162 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -6.172 -5.696 2.207 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -7.858 -5.780 1.734 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -7.234 -5.124 -0.589 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -5.549 -5.054 -0.114 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -5.614 -7.455 0.512 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -7.309 -7.532 0.075 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.043 -8.373 -1.723 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -6.642 -6.862 -2.213 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -5.018 -7.020 -1.744 1.00 2.22 H new ATOM 174 N PHE A 13 -5.663 -0.572 1.389 1.00 0.25 N ATOM 175 CA PHE A 13 -5.733 0.815 1.831 1.00 0.25 C ATOM 176 C PHE A 13 -6.997 1.515 1.343 1.00 0.26 C ATOM 177 O PHE A 13 -7.565 1.173 0.303 1.00 0.41 O ATOM 178 CB PHE A 13 -4.496 1.584 1.367 1.00 0.32 C ATOM 179 CG PHE A 13 -3.290 1.331 2.221 1.00 0.34 C ATOM 180 CD1 PHE A 13 -2.853 2.280 3.129 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.587 0.144 2.108 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.742 2.048 3.912 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.475 -0.095 2.888 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.067 0.862 3.815 1.00 0.44 C ATOM 0 H PHE A 13 -5.372 -0.689 0.419 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.766 0.803 2.920 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.269 1.307 0.337 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.717 2.651 1.369 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.388 3.213 3.225 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.913 -0.604 1.401 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.404 2.805 4.604 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.924 -1.018 2.781 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.220 0.668 4.456 1.00 0.44 H new ATOM 194 N LEU A 14 -7.416 2.505 2.119 1.00 0.28 N ATOM 195 CA LEU A 14 -8.582 3.322 1.809 1.00 0.37 C ATOM 196 C LEU A 14 -8.152 4.528 0.983 1.00 0.33 C ATOM 197 O LEU A 14 -8.913 5.053 0.167 1.00 0.52 O ATOM 198 CB LEU A 14 -9.243 3.777 3.115 1.00 0.57 C ATOM 199 CG LEU A 14 -10.292 4.882 2.986 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.486 4.405 2.178 1.00 1.91 C ATOM 201 CD2 LEU A 14 -10.732 5.351 4.363 1.00 1.81 C ATOM 0 H LEU A 14 -6.952 2.766 2.989 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.301 2.740 1.232 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.712 2.911 3.583 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -8.462 4.122 3.793 1.00 0.57 H new ATOM 0 HG LEU A 14 -9.842 5.722 2.457 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -12.218 5.209 2.101 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -11.158 4.116 1.180 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -11.941 3.547 2.673 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -11.479 6.138 4.258 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.162 4.514 4.912 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -9.871 5.739 4.908 1.00 1.81 H new ATOM 213 N ASP A 15 -6.919 4.954 1.211 1.00 0.32 N ATOM 214 CA ASP A 15 -6.334 6.067 0.482 1.00 0.36 C ATOM 215 C ASP A 15 -5.297 5.544 -0.502 1.00 0.23 C ATOM 216 O ASP A 15 -4.623 4.549 -0.232 1.00 0.25 O ATOM 217 CB ASP A 15 -5.693 7.049 1.461 1.00 0.58 C ATOM 218 CG ASP A 15 -5.035 8.215 0.763 1.00 1.13 C ATOM 219 OD1 ASP A 15 -5.762 9.109 0.293 1.00 1.54 O ATOM 220 OD2 ASP A 15 -3.788 8.246 0.695 1.00 2.03 O ATOM 0 H ASP A 15 -6.298 4.539 1.905 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.114 6.588 -0.072 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.454 7.422 2.146 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -4.951 6.525 2.063 1.00 0.58 H new ATOM 225 N ALA A 16 -5.162 6.216 -1.639 1.00 0.25 N ATOM 226 CA ALA A 16 -4.333 5.704 -2.719 1.00 0.28 C ATOM 227 C ALA A 16 -2.931 6.239 -2.568 1.00 0.21 C ATOM 228 O ALA A 16 -1.941 5.559 -2.828 1.00 0.23 O ATOM 229 CB ALA A 16 -4.913 6.093 -4.072 1.00 0.45 C ATOM 0 H ALA A 16 -5.613 7.110 -1.835 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.309 4.616 -2.667 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -4.278 5.701 -4.866 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.916 5.678 -4.171 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.960 7.179 -4.149 1.00 0.45 H new ATOM 235 N ASN A 17 -2.871 7.459 -2.100 1.00 0.22 N ATOM 236 CA ASN A 17 -1.623 8.156 -1.914 1.00 0.28 C ATOM 237 C ASN A 17 -0.790 7.444 -0.859 1.00 0.24 C ATOM 238 O ASN A 17 0.416 7.249 -1.018 1.00 0.28 O ATOM 239 CB ASN A 17 -1.938 9.586 -1.492 1.00 0.39 C ATOM 240 CG ASN A 17 -0.781 10.544 -1.727 1.00 0.59 C ATOM 241 OD1 ASN A 17 -0.624 11.532 -1.009 1.00 1.06 O ATOM 242 ND2 ASN A 17 0.019 10.277 -2.748 1.00 1.45 N ATOM 0 H ASN A 17 -3.693 8.002 -1.835 1.00 0.22 H new ATOM 0 HA ASN A 17 -1.046 8.171 -2.839 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.811 9.937 -2.042 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.202 9.597 -0.435 1.00 0.39 H new ATOM 0 HD21 ASN A 17 0.798 10.900 -2.962 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -0.143 9.448 -3.320 1.00 1.45 H new ATOM 249 N SER A 18 -1.463 7.025 0.200 1.00 0.20 N ATOM 250 CA SER A 18 -0.826 6.291 1.284 1.00 0.20 C ATOM 251 C SER A 18 -0.496 4.870 0.847 1.00 0.17 C ATOM 252 O SER A 18 0.436 4.256 1.360 1.00 0.24 O ATOM 253 CB SER A 18 -1.741 6.262 2.507 1.00 0.26 C ATOM 254 OG SER A 18 -2.197 7.564 2.830 1.00 1.05 O ATOM 0 H SER A 18 -2.462 7.183 0.334 1.00 0.20 H new ATOM 0 HA SER A 18 0.103 6.798 1.546 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.594 5.612 2.312 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.205 5.839 3.357 1.00 0.26 H new ATOM 0 HG SER A 18 -2.804 7.881 2.129 1.00 1.05 H new ATOM 260 N LEU A 19 -1.260 4.362 -0.110 1.00 0.15 N ATOM 261 CA LEU A 19 -1.029 3.032 -0.657 1.00 0.16 C ATOM 262 C LEU A 19 0.268 3.025 -1.452 1.00 0.13 C ATOM 263 O LEU A 19 1.176 2.253 -1.166 1.00 0.13 O ATOM 264 CB LEU A 19 -2.221 2.625 -1.537 1.00 0.25 C ATOM 265 CG LEU A 19 -2.163 1.238 -2.197 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.466 1.292 -3.546 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.480 0.226 -1.288 1.00 0.87 C ATOM 0 H LEU A 19 -2.050 4.855 -0.526 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.937 2.308 0.153 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.123 2.672 -0.927 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.330 3.370 -2.325 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.191 0.915 -2.361 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.443 0.294 -3.984 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -2.008 1.967 -4.209 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.446 1.654 -3.414 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.453 -0.746 -1.781 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.462 0.554 -1.078 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.035 0.144 -0.353 1.00 0.87 H new ATOM 279 N ALA A 20 0.340 3.898 -2.448 1.00 0.17 N ATOM 280 CA ALA A 20 1.534 4.031 -3.281 1.00 0.20 C ATOM 281 C ALA A 20 2.782 4.331 -2.452 1.00 0.17 C ATOM 282 O ALA A 20 3.866 3.835 -2.758 1.00 0.20 O ATOM 283 CB ALA A 20 1.329 5.110 -4.333 1.00 0.26 C ATOM 0 H ALA A 20 -0.419 4.530 -2.702 1.00 0.17 H new ATOM 0 HA ALA A 20 1.692 3.073 -3.776 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.227 5.197 -4.945 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.482 4.845 -4.966 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.131 6.063 -3.843 1.00 0.26 H new ATOM 289 N GLN A 21 2.639 5.128 -1.398 1.00 0.16 N ATOM 290 CA GLN A 21 3.778 5.427 -0.538 1.00 0.18 C ATOM 291 C GLN A 21 4.079 4.235 0.369 1.00 0.13 C ATOM 292 O GLN A 21 5.184 4.104 0.893 1.00 0.15 O ATOM 293 CB GLN A 21 3.530 6.678 0.306 1.00 0.25 C ATOM 294 CG GLN A 21 2.768 6.405 1.586 1.00 0.27 C ATOM 295 CD GLN A 21 2.649 7.636 2.463 1.00 0.60 C ATOM 296 OE1 GLN A 21 1.689 8.400 2.353 1.00 1.29 O ATOM 297 NE2 GLN A 21 3.630 7.844 3.329 1.00 1.31 N ATOM 0 H GLN A 21 1.763 5.571 -1.122 1.00 0.16 H new ATOM 0 HA GLN A 21 4.638 5.620 -1.179 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.488 7.135 0.554 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.976 7.404 -0.289 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.771 6.039 1.341 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.270 5.613 2.142 1.00 0.27 H new ATOM 0 HE21 GLN A 21 4.407 7.186 3.387 1.00 1.31 H new ATOM 0 HE22 GLN A 21 3.608 8.663 3.937 1.00 1.31 H new ATOM 306 N HIS A 22 3.088 3.368 0.545 1.00 0.10 N ATOM 307 CA HIS A 22 3.253 2.149 1.326 1.00 0.10 C ATOM 308 C HIS A 22 4.051 1.128 0.524 1.00 0.10 C ATOM 309 O HIS A 22 4.907 0.434 1.059 1.00 0.12 O ATOM 310 CB HIS A 22 1.887 1.578 1.735 1.00 0.12 C ATOM 311 CG HIS A 22 1.931 0.159 2.215 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.168 -0.212 3.517 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.775 -0.990 1.522 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.154 -1.549 3.572 1.00 0.21 C ATOM 315 NE2 HIS A 22 1.918 -2.077 2.378 1.00 0.21 N ATOM 0 H HIS A 22 2.154 3.489 0.153 1.00 0.10 H new ATOM 0 HA HIS A 22 3.802 2.384 2.238 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.466 2.203 2.523 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.210 1.640 0.883 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.326 0.420 4.302 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.570 -1.055 0.464 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.314 -2.124 4.472 1.00 0.21 H new ATOM 323 N VAL A 23 3.780 1.045 -0.769 1.00 0.13 N ATOM 324 CA VAL A 23 4.583 0.195 -1.643 1.00 0.18 C ATOM 325 C VAL A 23 6.011 0.726 -1.686 1.00 0.19 C ATOM 326 O VAL A 23 6.945 0.018 -2.064 1.00 0.23 O ATOM 327 CB VAL A 23 4.015 0.068 -3.077 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.635 -1.371 -3.366 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.809 0.949 -3.281 1.00 0.21 C ATOM 0 H VAL A 23 3.023 1.546 -1.234 1.00 0.13 H new ATOM 0 HA VAL A 23 4.559 -0.810 -1.221 1.00 0.18 H new ATOM 0 HB VAL A 23 4.797 0.391 -3.764 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.237 -1.446 -4.378 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.517 -2.005 -3.275 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.878 -1.698 -2.653 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.440 0.831 -4.300 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.027 0.664 -2.577 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.086 1.990 -3.114 1.00 0.21 H new ATOM 339 N ARG A 24 6.163 1.984 -1.284 1.00 0.18 N ATOM 340 CA ARG A 24 7.471 2.607 -1.147 1.00 0.21 C ATOM 341 C ARG A 24 8.106 2.269 0.194 1.00 0.18 C ATOM 342 O ARG A 24 9.325 2.137 0.284 1.00 0.22 O ATOM 343 CB ARG A 24 7.364 4.119 -1.270 1.00 0.26 C ATOM 344 CG ARG A 24 6.838 4.573 -2.623 1.00 0.33 C ATOM 345 CD ARG A 24 6.715 6.085 -2.721 1.00 0.85 C ATOM 346 NE ARG A 24 6.187 6.495 -4.021 1.00 1.65 N ATOM 347 CZ ARG A 24 5.773 7.731 -4.308 1.00 2.54 C ATOM 348 NH1 ARG A 24 5.804 8.681 -3.381 1.00 2.86 N ATOM 349 NH2 ARG A 24 5.312 8.013 -5.520 1.00 3.52 N ATOM 0 H ARG A 24 5.384 2.597 -1.045 1.00 0.18 H new ATOM 0 HA ARG A 24 8.098 2.216 -1.949 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.706 4.495 -0.487 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.346 4.561 -1.102 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.504 4.214 -3.407 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.863 4.120 -2.801 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.061 6.450 -1.929 1.00 0.85 H new ATOM 0 HD3 ARG A 24 7.692 6.542 -2.563 1.00 0.85 H new ATOM 0 HE ARG A 24 6.131 5.791 -4.757 1.00 1.65 H new ATOM 0 HH11 ARG A 24 6.146 8.468 -2.444 1.00 2.86 H new ATOM 0 HH12 ARG A 24 5.486 9.624 -3.606 1.00 2.86 H new ATOM 0 HH21 ARG A 24 5.274 7.285 -6.233 1.00 3.52 H new ATOM 0 HH22 ARG A 24 4.996 8.958 -5.738 1.00 3.52 H new ATOM 363 N ILE A 25 7.300 2.151 1.253 1.00 0.16 N ATOM 364 CA ILE A 25 7.867 1.823 2.555 1.00 0.21 C ATOM 365 C ILE A 25 8.509 0.434 2.532 1.00 0.25 C ATOM 366 O ILE A 25 9.382 0.133 3.345 1.00 0.35 O ATOM 367 CB ILE A 25 6.853 1.884 3.729 1.00 0.25 C ATOM 368 CG1 ILE A 25 5.906 0.681 3.705 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.069 3.185 3.704 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.124 0.491 4.985 1.00 0.32 C ATOM 0 H ILE A 25 6.288 2.274 1.235 1.00 0.16 H new ATOM 0 HA ILE A 25 8.614 2.595 2.738 1.00 0.21 H new ATOM 0 HB ILE A 25 7.421 1.847 4.659 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.206 0.798 2.877 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.485 -0.221 3.507 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.366 3.202 4.537 1.00 0.29 H new ATOM 0 HG22 ILE A 25 6.757 4.026 3.792 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.521 3.262 2.765 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.476 -0.380 4.890 1.00 0.32 H new ATOM 0 HD12 ILE A 25 5.815 0.341 5.815 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.516 1.376 5.175 1.00 0.32 H new ATOM 382 N HIS A 26 8.075 -0.399 1.587 1.00 0.25 N ATOM 383 CA HIS A 26 8.587 -1.762 1.465 1.00 0.34 C ATOM 384 C HIS A 26 10.023 -1.785 0.957 1.00 0.49 C ATOM 385 O HIS A 26 10.789 -2.694 1.281 1.00 0.65 O ATOM 386 CB HIS A 26 7.692 -2.600 0.549 1.00 0.34 C ATOM 387 CG HIS A 26 6.392 -2.971 1.182 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.295 -3.792 2.282 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.123 -2.594 0.878 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.003 -3.885 2.609 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.254 -3.175 1.794 1.00 0.40 N ATOM 0 H HIS A 26 7.369 -0.153 0.894 1.00 0.25 H new ATOM 0 HA HIS A 26 8.578 -2.198 2.464 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.497 -2.043 -0.368 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.223 -3.508 0.264 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.071 -4.248 2.762 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.837 -1.950 0.060 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.623 -4.468 3.435 1.00 0.36 H new ATOM 399 N THR A 27 10.390 -0.796 0.157 1.00 0.63 N ATOM 400 CA THR A 27 11.756 -0.696 -0.327 1.00 0.86 C ATOM 401 C THR A 27 12.610 0.094 0.655 1.00 1.02 C ATOM 402 O THR A 27 13.828 -0.072 0.693 1.00 1.20 O ATOM 403 CB THR A 27 11.818 -0.039 -1.718 1.00 1.16 C ATOM 404 OG1 THR A 27 11.033 1.159 -1.734 1.00 1.78 O ATOM 405 CG2 THR A 27 11.317 -0.996 -2.785 1.00 1.94 C ATOM 0 H THR A 27 9.766 -0.057 -0.168 1.00 0.63 H new ATOM 0 HA THR A 27 12.148 -1.709 -0.413 1.00 0.86 H new ATOM 0 HB THR A 27 12.857 0.211 -1.933 1.00 1.16 H new ATOM 0 HG1 THR A 27 10.665 1.321 -0.840 1.00 1.78 H new ATOM 0 HG21 THR A 27 11.369 -0.513 -3.761 1.00 1.94 H new ATOM 0 HG22 THR A 27 11.938 -1.892 -2.790 1.00 1.94 H new ATOM 0 HG23 THR A 27 10.284 -1.271 -2.571 1.00 1.94 H new ATOM 413 N ALA A 28 11.944 0.926 1.461 1.00 1.23 N ATOM 414 CA ALA A 28 12.605 1.769 2.457 1.00 1.60 C ATOM 415 C ALA A 28 13.570 2.753 1.800 1.00 2.16 C ATOM 416 O ALA A 28 14.677 2.383 1.402 1.00 2.81 O ATOM 417 CB ALA A 28 13.314 0.919 3.499 1.00 2.17 C ATOM 0 H ALA A 28 10.930 1.033 1.440 1.00 1.23 H new ATOM 0 HA ALA A 28 11.836 2.353 2.963 1.00 1.60 H new ATOM 0 HB1 ALA A 28 13.798 1.567 4.229 1.00 2.17 H new ATOM 0 HB2 ALA A 28 12.588 0.282 4.004 1.00 2.17 H new ATOM 0 HB3 ALA A 28 14.065 0.297 3.012 1.00 2.17 H new ATOM 423 N GLN A 29 13.138 4.010 1.725 1.00 2.71 N ATOM 424 CA GLN A 29 13.874 5.065 1.030 1.00 3.78 C ATOM 425 C GLN A 29 13.862 4.816 -0.475 1.00 4.53 C ATOM 426 O GLN A 29 14.854 4.275 -1.005 1.00 5.09 O ATOM 427 CB GLN A 29 15.314 5.181 1.540 1.00 4.25 C ATOM 428 CG GLN A 29 15.419 5.568 3.006 1.00 4.90 C ATOM 429 CD GLN A 29 16.854 5.618 3.492 1.00 5.67 C ATOM 430 OE1 GLN A 29 17.194 6.401 4.378 1.00 6.36 O ATOM 431 NE2 GLN A 29 17.702 4.776 2.925 1.00 5.91 N ATOM 432 OXT GLN A 29 12.841 5.148 -1.115 1.00 4.97 O ATOM 0 H GLN A 29 12.265 4.327 2.146 1.00 2.71 H new ATOM 0 HA GLN A 29 13.373 6.010 1.238 1.00 3.78 H new ATOM 0 HB2 GLN A 29 15.820 4.228 1.389 1.00 4.25 H new ATOM 0 HB3 GLN A 29 15.843 5.922 0.940 1.00 4.25 H new ATOM 0 HG2 GLN A 29 14.954 6.543 3.155 1.00 4.90 H new ATOM 0 HG3 GLN A 29 14.860 4.852 3.608 1.00 4.90 H new ATOM 0 HE21 GLN A 29 17.379 4.143 2.193 1.00 5.91 H new ATOM 0 HE22 GLN A 29 18.678 4.760 3.219 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.487 -3.922 1.218 1.00 0.34 ZN