USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 201 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 29 ZNZN :(H bumps) USER MOD Set 1.1: A 5 CYS SG : rot 86:sc= 1.13 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.938 K(o=2.1,f=-0.3) USER MOD Single : A 1 SER N :NH3+ 152:sc= 1.24 (180deg=-0.553) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0544 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -175:sc= 0.497 (180deg=0.476) USER MOD Single : A 10 GLN : amide:sc= -0.145 K(o=-0.15,f=-0.75) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -170:sc= -0.314 USER MOD Single : A 20 GLN : amide:sc= -0.0175 X(o=-0.018,f=-0.018) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -9.512 -3.465 4.276 1.00 4.45 N ATOM 2 CA SER A 1 -9.586 -4.910 3.988 1.00 4.19 C ATOM 3 C SER A 1 -10.122 -5.151 2.579 1.00 3.30 C ATOM 4 O SER A 1 -11.242 -4.757 2.256 1.00 3.53 O ATOM 5 CB SER A 1 -10.487 -5.570 5.025 1.00 4.69 C ATOM 6 OG SER A 1 -10.061 -5.237 6.336 1.00 5.08 O ATOM 0 H1 SER A 1 -9.616 -3.309 5.299 1.00 4.45 H new ATOM 0 H2 SER A 1 -8.593 -3.095 3.961 1.00 4.45 H new ATOM 0 H3 SER A 1 -10.276 -2.971 3.772 1.00 4.45 H new ATOM 0 HA SER A 1 -8.588 -5.345 4.041 1.00 4.19 H new ATOM 0 HB2 SER A 1 -11.518 -5.247 4.878 1.00 4.69 H new ATOM 0 HB3 SER A 1 -10.470 -6.652 4.894 1.00 4.69 H new ATOM 0 HG SER A 1 -10.650 -5.667 6.991 1.00 5.08 H new ATOM 14 N SER A 2 -9.302 -5.800 1.748 1.00 2.89 N ATOM 15 CA SER A 2 -9.641 -6.066 0.351 1.00 2.64 C ATOM 16 C SER A 2 -10.024 -4.782 -0.391 1.00 1.92 C ATOM 17 O SER A 2 -10.898 -4.782 -1.258 1.00 2.50 O ATOM 18 CB SER A 2 -10.764 -7.103 0.274 1.00 3.50 C ATOM 19 OG SER A 2 -10.348 -8.332 0.851 1.00 4.23 O ATOM 0 H SER A 2 -8.387 -6.154 2.026 1.00 2.89 H new ATOM 0 HA SER A 2 -8.757 -6.469 -0.144 1.00 2.64 H new ATOM 0 HB2 SER A 2 -11.647 -6.731 0.794 1.00 3.50 H new ATOM 0 HB3 SER A 2 -11.050 -7.261 -0.766 1.00 3.50 H new ATOM 0 HG SER A 2 -11.078 -8.983 0.795 1.00 4.23 H new ATOM 25 N ASP A 3 -9.349 -3.693 -0.052 1.00 1.30 N ATOM 26 CA ASP A 3 -9.560 -2.420 -0.731 1.00 1.05 C ATOM 27 C ASP A 3 -8.406 -2.158 -1.682 1.00 0.83 C ATOM 28 O ASP A 3 -8.573 -2.152 -2.900 1.00 1.24 O ATOM 29 CB ASP A 3 -9.663 -1.265 0.269 1.00 1.56 C ATOM 30 CG ASP A 3 -10.793 -1.436 1.256 1.00 2.25 C ATOM 31 OD1 ASP A 3 -11.950 -1.127 0.904 1.00 2.59 O ATOM 32 OD2 ASP A 3 -10.526 -1.883 2.388 1.00 2.85 O ATOM 0 H ASP A 3 -8.650 -3.664 0.690 1.00 1.30 H new ATOM 0 HA ASP A 3 -10.498 -2.480 -1.282 1.00 1.05 H new ATOM 0 HB2 ASP A 3 -8.723 -1.179 0.814 1.00 1.56 H new ATOM 0 HB3 ASP A 3 -9.803 -0.331 -0.276 1.00 1.56 H new ATOM 37 N PHE A 4 -7.237 -1.933 -1.106 1.00 0.35 N ATOM 38 CA PHE A 4 -6.016 -1.752 -1.871 1.00 0.34 C ATOM 39 C PHE A 4 -4.915 -2.620 -1.274 1.00 0.40 C ATOM 40 O PHE A 4 -4.898 -2.861 -0.066 1.00 0.69 O ATOM 41 CB PHE A 4 -5.586 -0.282 -1.858 1.00 0.43 C ATOM 42 CG PHE A 4 -6.618 0.657 -2.424 1.00 0.44 C ATOM 43 CD1 PHE A 4 -6.698 0.880 -3.790 1.00 0.69 C ATOM 44 CD2 PHE A 4 -7.511 1.310 -1.590 1.00 0.47 C ATOM 45 CE1 PHE A 4 -7.651 1.734 -4.313 1.00 0.75 C ATOM 46 CE2 PHE A 4 -8.466 2.164 -2.107 1.00 0.58 C ATOM 47 CZ PHE A 4 -8.536 2.378 -3.470 1.00 0.63 C ATOM 0 H PHE A 4 -7.108 -1.871 -0.096 1.00 0.35 H new ATOM 0 HA PHE A 4 -6.197 -2.048 -2.904 1.00 0.34 H new ATOM 0 HB2 PHE A 4 -5.363 0.013 -0.833 1.00 0.43 H new ATOM 0 HB3 PHE A 4 -4.662 -0.178 -2.427 1.00 0.43 H new ATOM 0 HD1 PHE A 4 -6.008 0.381 -4.453 1.00 0.69 H new ATOM 0 HD2 PHE A 4 -7.460 1.150 -0.523 1.00 0.47 H new ATOM 0 HE1 PHE A 4 -7.704 1.898 -5.379 1.00 0.75 H new ATOM 0 HE2 PHE A 4 -9.158 2.664 -1.446 1.00 0.58 H new ATOM 0 HZ PHE A 4 -9.281 3.047 -3.875 1.00 0.63 H new ATOM 57 N CYS A 5 -4.009 -3.095 -2.110 1.00 0.23 N ATOM 58 CA CYS A 5 -2.938 -3.965 -1.642 1.00 0.22 C ATOM 59 C CYS A 5 -1.595 -3.521 -2.208 1.00 0.22 C ATOM 60 O CYS A 5 -1.522 -2.983 -3.313 1.00 0.25 O ATOM 61 CB CYS A 5 -3.222 -5.417 -2.039 1.00 0.25 C ATOM 62 SG CYS A 5 -2.050 -6.617 -1.359 1.00 1.61 S ATOM 0 H CYS A 5 -3.990 -2.896 -3.110 1.00 0.23 H new ATOM 0 HA CYS A 5 -2.894 -3.897 -0.555 1.00 0.22 H new ATOM 0 HB2 CYS A 5 -4.227 -5.682 -1.710 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -3.212 -5.493 -3.126 1.00 0.25 H new ATOM 0 HG CYS A 5 -2.433 -6.971 -0.168 1.00 1.61 H new ATOM 68 N CYS A 6 -0.537 -3.728 -1.438 1.00 0.22 N ATOM 69 CA CYS A 6 0.805 -3.408 -1.891 1.00 0.24 C ATOM 70 C CYS A 6 1.368 -4.552 -2.734 1.00 0.30 C ATOM 71 O CYS A 6 1.351 -5.707 -2.313 1.00 0.36 O ATOM 72 CB CYS A 6 1.723 -3.132 -0.698 1.00 0.26 C ATOM 73 SG CYS A 6 3.442 -2.809 -1.151 1.00 0.37 S ATOM 0 H CYS A 6 -0.584 -4.117 -0.496 1.00 0.22 H new ATOM 0 HA CYS A 6 0.755 -2.510 -2.506 1.00 0.24 H new ATOM 0 HB2 CYS A 6 1.337 -2.275 -0.146 1.00 0.26 H new ATOM 0 HB3 CYS A 6 1.691 -3.987 -0.023 1.00 0.26 H new ATOM 78 N PRO A 7 1.860 -4.248 -3.942 1.00 0.39 N ATOM 79 CA PRO A 7 2.418 -5.259 -4.847 1.00 0.51 C ATOM 80 C PRO A 7 3.887 -5.580 -4.563 1.00 0.62 C ATOM 81 O PRO A 7 4.540 -6.280 -5.336 1.00 0.89 O ATOM 82 CB PRO A 7 2.274 -4.594 -6.211 1.00 0.60 C ATOM 83 CG PRO A 7 2.412 -3.135 -5.937 1.00 0.61 C ATOM 84 CD PRO A 7 1.876 -2.901 -4.547 1.00 0.48 C ATOM 0 HA PRO A 7 1.910 -6.218 -4.750 1.00 0.51 H new ATOM 0 HB2 PRO A 7 3.041 -4.941 -6.904 1.00 0.60 H new ATOM 0 HB3 PRO A 7 1.309 -4.823 -6.663 1.00 0.60 H new ATOM 0 HG2 PRO A 7 3.455 -2.825 -6.007 1.00 0.61 H new ATOM 0 HG3 PRO A 7 1.856 -2.550 -6.669 1.00 0.61 H new ATOM 0 HD2 PRO A 7 2.511 -2.217 -3.984 1.00 0.48 H new ATOM 0 HD3 PRO A 7 0.879 -2.462 -4.572 1.00 0.48 H new ATOM 92 N LYS A 8 4.399 -5.064 -3.455 1.00 0.50 N ATOM 93 CA LYS A 8 5.798 -5.275 -3.084 1.00 0.67 C ATOM 94 C LYS A 8 5.890 -6.099 -1.808 1.00 0.67 C ATOM 95 O LYS A 8 6.884 -6.776 -1.556 1.00 1.05 O ATOM 96 CB LYS A 8 6.501 -3.926 -2.912 1.00 0.81 C ATOM 97 CG LYS A 8 6.703 -3.183 -4.223 1.00 1.10 C ATOM 98 CD LYS A 8 7.152 -1.747 -4.007 1.00 1.30 C ATOM 99 CE LYS A 8 7.442 -1.065 -5.334 1.00 1.84 C ATOM 100 NZ LYS A 8 7.465 0.417 -5.220 1.00 2.32 N ATOM 0 H LYS A 8 3.869 -4.495 -2.794 1.00 0.50 H new ATOM 0 HA LYS A 8 6.297 -5.828 -3.880 1.00 0.67 H new ATOM 0 HB2 LYS A 8 5.916 -3.303 -2.235 1.00 0.81 H new ATOM 0 HB3 LYS A 8 7.470 -4.087 -2.440 1.00 0.81 H new ATOM 0 HG2 LYS A 8 7.445 -3.707 -4.825 1.00 1.10 H new ATOM 0 HG3 LYS A 8 5.772 -3.189 -4.789 1.00 1.10 H new ATOM 0 HD2 LYS A 8 6.378 -1.196 -3.472 1.00 1.30 H new ATOM 0 HD3 LYS A 8 8.045 -1.731 -3.382 1.00 1.30 H new ATOM 0 HE2 LYS A 8 8.403 -1.412 -5.715 1.00 1.84 H new ATOM 0 HE3 LYS A 8 6.686 -1.358 -6.062 1.00 1.84 H new ATOM 0 HZ1 LYS A 8 7.582 0.836 -6.165 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 6.571 0.747 -4.803 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 8.258 0.706 -4.612 1.00 2.32 H new ATOM 114 N CYS A 9 4.831 -6.041 -1.020 1.00 0.48 N ATOM 115 CA CYS A 9 4.719 -6.812 0.206 1.00 0.43 C ATOM 116 C CYS A 9 3.250 -6.895 0.567 1.00 0.32 C ATOM 117 O CYS A 9 2.469 -6.036 0.156 1.00 0.34 O ATOM 118 CB CYS A 9 5.516 -6.165 1.344 1.00 0.54 C ATOM 119 SG CYS A 9 4.921 -4.513 1.824 1.00 0.50 S ATOM 0 H CYS A 9 4.020 -5.454 -1.214 1.00 0.48 H new ATOM 0 HA CYS A 9 5.133 -7.809 0.054 1.00 0.43 H new ATOM 0 HB2 CYS A 9 5.481 -6.819 2.215 1.00 0.54 H new ATOM 0 HB3 CYS A 9 6.561 -6.090 1.044 1.00 0.54 H new ATOM 124 N GLN A 10 2.866 -7.896 1.335 1.00 0.40 N ATOM 125 CA GLN A 10 1.459 -8.114 1.622 1.00 0.47 C ATOM 126 C GLN A 10 0.967 -7.131 2.679 1.00 0.45 C ATOM 127 O GLN A 10 0.979 -7.414 3.876 1.00 0.71 O ATOM 128 CB GLN A 10 1.218 -9.558 2.074 1.00 0.70 C ATOM 129 CG GLN A 10 -0.256 -9.933 2.172 1.00 1.44 C ATOM 130 CD GLN A 10 -0.981 -9.820 0.843 1.00 2.30 C ATOM 131 OE1 GLN A 10 -0.385 -9.986 -0.222 1.00 2.94 O ATOM 132 NE2 GLN A 10 -2.276 -9.554 0.893 1.00 3.01 N ATOM 0 H GLN A 10 3.501 -8.566 1.769 1.00 0.40 H new ATOM 0 HA GLN A 10 0.893 -7.943 0.706 1.00 0.47 H new ATOM 0 HB2 GLN A 10 1.710 -10.235 1.375 1.00 0.70 H new ATOM 0 HB3 GLN A 10 1.687 -9.708 3.046 1.00 0.70 H new ATOM 0 HG2 GLN A 10 -0.343 -10.955 2.542 1.00 1.44 H new ATOM 0 HG3 GLN A 10 -0.743 -9.287 2.902 1.00 1.44 H new ATOM 0 HE21 GLN A 10 -2.735 -9.423 1.794 1.00 3.01 H new ATOM 0 HE22 GLN A 10 -2.815 -9.480 0.030 1.00 3.01 H new ATOM 141 N TYR A 11 0.571 -5.959 2.213 1.00 0.25 N ATOM 142 CA TYR A 11 0.046 -4.918 3.075 1.00 0.23 C ATOM 143 C TYR A 11 -1.309 -4.469 2.560 1.00 0.25 C ATOM 144 O TYR A 11 -1.424 -4.008 1.422 1.00 0.34 O ATOM 145 CB TYR A 11 1.009 -3.729 3.124 1.00 0.23 C ATOM 146 CG TYR A 11 0.475 -2.543 3.898 1.00 0.22 C ATOM 147 CD1 TYR A 11 0.539 -2.507 5.290 1.00 0.31 C ATOM 148 CD2 TYR A 11 -0.081 -1.455 3.241 1.00 0.18 C ATOM 149 CE1 TYR A 11 0.058 -1.422 5.995 1.00 0.34 C ATOM 150 CE2 TYR A 11 -0.565 -0.368 3.942 1.00 0.20 C ATOM 151 CZ TYR A 11 -0.517 -0.373 5.325 1.00 0.26 C ATOM 152 OH TYR A 11 -0.963 0.727 6.019 1.00 0.31 O ATOM 0 H TYR A 11 0.605 -5.704 1.226 1.00 0.25 H new ATOM 0 HA TYR A 11 -0.064 -5.315 4.084 1.00 0.23 H new ATOM 0 HB2 TYR A 11 1.948 -4.052 3.574 1.00 0.23 H new ATOM 0 HB3 TYR A 11 1.235 -3.414 2.105 1.00 0.23 H new ATOM 0 HD1 TYR A 11 0.971 -3.340 5.825 1.00 0.31 H new ATOM 0 HD2 TYR A 11 -0.136 -1.458 2.162 1.00 0.18 H new ATOM 0 HE1 TYR A 11 0.134 -1.399 7.072 1.00 0.34 H new ATOM 0 HE2 TYR A 11 -0.978 0.479 3.415 1.00 0.20 H new ATOM 0 HH TYR A 11 -1.342 1.378 5.392 1.00 0.31 H new ATOM 162 N GLN A 12 -2.328 -4.619 3.391 1.00 0.34 N ATOM 163 CA GLN A 12 -3.676 -4.228 3.023 1.00 0.43 C ATOM 164 C GLN A 12 -3.939 -2.789 3.436 1.00 0.37 C ATOM 165 O GLN A 12 -3.721 -2.415 4.591 1.00 0.70 O ATOM 166 CB GLN A 12 -4.698 -5.157 3.680 1.00 0.70 C ATOM 167 CG GLN A 12 -4.465 -6.627 3.370 1.00 1.09 C ATOM 168 CD GLN A 12 -4.515 -6.925 1.886 1.00 1.61 C ATOM 169 OE1 GLN A 12 -3.503 -6.860 1.194 1.00 2.41 O ATOM 170 NE2 GLN A 12 -5.693 -7.264 1.391 1.00 2.14 N ATOM 0 H GLN A 12 -2.245 -5.011 4.329 1.00 0.34 H new ATOM 0 HA GLN A 12 -3.776 -4.307 1.940 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -4.668 -5.012 4.760 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -5.698 -4.877 3.348 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -3.495 -6.928 3.765 1.00 1.09 H new ATOM 0 HG3 GLN A 12 -5.218 -7.226 3.883 1.00 1.09 H new ATOM 0 HE21 GLN A 12 -6.510 -7.306 2.001 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -5.785 -7.484 0.399 1.00 2.14 H new ATOM 179 N ALA A 13 -4.393 -1.987 2.492 1.00 0.18 N ATOM 180 CA ALA A 13 -4.729 -0.601 2.762 1.00 0.17 C ATOM 181 C ALA A 13 -6.198 -0.354 2.455 1.00 0.19 C ATOM 182 O ALA A 13 -6.688 -0.755 1.399 1.00 0.27 O ATOM 183 CB ALA A 13 -3.848 0.332 1.941 1.00 0.30 C ATOM 0 H ALA A 13 -4.539 -2.274 1.524 1.00 0.18 H new ATOM 0 HA ALA A 13 -4.551 -0.396 3.818 1.00 0.17 H new ATOM 0 HB1 ALA A 13 -4.114 1.367 2.156 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -2.802 0.165 2.199 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -3.997 0.133 0.880 1.00 0.30 H new ATOM 189 N PRO A 14 -6.931 0.278 3.381 1.00 0.18 N ATOM 190 CA PRO A 14 -8.345 0.581 3.183 1.00 0.22 C ATOM 191 C PRO A 14 -8.556 1.848 2.352 1.00 0.17 C ATOM 192 O PRO A 14 -9.497 1.942 1.560 1.00 0.23 O ATOM 193 CB PRO A 14 -8.858 0.770 4.609 1.00 0.33 C ATOM 194 CG PRO A 14 -7.681 1.256 5.387 1.00 0.62 C ATOM 195 CD PRO A 14 -6.446 0.725 4.702 1.00 0.24 C ATOM 0 HA PRO A 14 -8.865 -0.201 2.630 1.00 0.22 H new ATOM 0 HB2 PRO A 14 -9.676 1.490 4.641 1.00 0.33 H new ATOM 0 HB3 PRO A 14 -9.241 -0.165 5.017 1.00 0.33 H new ATOM 0 HG2 PRO A 14 -7.665 2.345 5.420 1.00 0.62 H new ATOM 0 HG3 PRO A 14 -7.730 0.906 6.418 1.00 0.62 H new ATOM 0 HD2 PRO A 14 -5.681 1.495 4.606 1.00 0.24 H new ATOM 0 HD3 PRO A 14 -6.002 -0.097 5.263 1.00 0.24 H new ATOM 203 N ASP A 15 -7.675 2.816 2.541 1.00 0.16 N ATOM 204 CA ASP A 15 -7.760 4.087 1.839 1.00 0.20 C ATOM 205 C ASP A 15 -6.695 4.180 0.752 1.00 0.16 C ATOM 206 O ASP A 15 -5.597 3.636 0.898 1.00 0.16 O ATOM 207 CB ASP A 15 -7.618 5.241 2.835 1.00 0.33 C ATOM 208 CG ASP A 15 -7.497 6.584 2.152 1.00 1.02 C ATOM 209 OD1 ASP A 15 -8.496 7.042 1.577 1.00 1.15 O ATOM 210 OD2 ASP A 15 -6.403 7.183 2.186 1.00 1.98 O ATOM 0 H ASP A 15 -6.885 2.745 3.182 1.00 0.16 H new ATOM 0 HA ASP A 15 -8.735 4.155 1.357 1.00 0.20 H new ATOM 0 HB2 ASP A 15 -8.482 5.252 3.499 1.00 0.33 H new ATOM 0 HB3 ASP A 15 -6.739 5.073 3.458 1.00 0.33 H new ATOM 215 N MET A 16 -7.023 4.867 -0.339 1.00 0.21 N ATOM 216 CA MET A 16 -6.113 4.987 -1.476 1.00 0.24 C ATOM 217 C MET A 16 -4.898 5.847 -1.134 1.00 0.18 C ATOM 218 O MET A 16 -3.776 5.520 -1.522 1.00 0.24 O ATOM 219 CB MET A 16 -6.833 5.575 -2.691 1.00 0.36 C ATOM 220 CG MET A 16 -5.949 5.662 -3.926 1.00 0.43 C ATOM 221 SD MET A 16 -6.804 6.352 -5.354 1.00 1.27 S ATOM 222 CE MET A 16 -5.510 6.262 -6.590 1.00 1.96 C ATOM 0 H MET A 16 -7.913 5.350 -0.460 1.00 0.21 H new ATOM 0 HA MET A 16 -5.767 3.982 -1.717 1.00 0.24 H new ATOM 0 HB2 MET A 16 -7.706 4.964 -2.919 1.00 0.36 H new ATOM 0 HB3 MET A 16 -7.198 6.571 -2.442 1.00 0.36 H new ATOM 0 HG2 MET A 16 -5.077 6.276 -3.700 1.00 0.43 H new ATOM 0 HG3 MET A 16 -5.582 4.666 -4.175 1.00 0.43 H new ATOM 0 HE1 MET A 16 -5.883 6.654 -7.536 1.00 1.96 H new ATOM 0 HE2 MET A 16 -4.654 6.853 -6.264 1.00 1.96 H new ATOM 0 HE3 MET A 16 -5.205 5.224 -6.722 1.00 1.96 H new ATOM 232 N ASP A 17 -5.121 6.939 -0.405 1.00 0.19 N ATOM 233 CA ASP A 17 -4.034 7.840 -0.015 1.00 0.29 C ATOM 234 C ASP A 17 -3.040 7.087 0.841 1.00 0.21 C ATOM 235 O ASP A 17 -1.833 7.121 0.602 1.00 0.19 O ATOM 236 CB ASP A 17 -4.577 9.021 0.784 1.00 0.49 C ATOM 237 CG ASP A 17 -3.557 10.124 0.973 1.00 1.32 C ATOM 238 OD1 ASP A 17 -3.395 10.957 0.061 1.00 1.42 O ATOM 239 OD2 ASP A 17 -2.905 10.160 2.036 1.00 2.25 O ATOM 0 H ASP A 17 -6.043 7.222 -0.072 1.00 0.19 H new ATOM 0 HA ASP A 17 -3.550 8.212 -0.918 1.00 0.29 H new ATOM 0 HB2 ASP A 17 -5.452 9.426 0.275 1.00 0.49 H new ATOM 0 HB3 ASP A 17 -4.910 8.670 1.761 1.00 0.49 H new ATOM 244 N THR A 18 -3.584 6.409 1.840 1.00 0.20 N ATOM 245 CA THR A 18 -2.810 5.530 2.710 1.00 0.21 C ATOM 246 C THR A 18 -1.944 4.567 1.895 1.00 0.15 C ATOM 247 O THR A 18 -0.771 4.352 2.210 1.00 0.17 O ATOM 248 CB THR A 18 -3.746 4.728 3.631 1.00 0.30 C ATOM 249 OG1 THR A 18 -4.597 5.630 4.344 1.00 0.39 O ATOM 250 CG2 THR A 18 -2.962 3.874 4.621 1.00 0.40 C ATOM 0 H THR A 18 -4.576 6.451 2.073 1.00 0.20 H new ATOM 0 HA THR A 18 -2.155 6.156 3.316 1.00 0.21 H new ATOM 0 HB THR A 18 -4.342 4.059 3.010 1.00 0.30 H new ATOM 0 HG1 THR A 18 -5.081 5.141 5.042 1.00 0.39 H new ATOM 0 HG21 THR A 18 -3.656 3.322 5.255 1.00 0.40 H new ATOM 0 HG22 THR A 18 -2.331 3.172 4.076 1.00 0.40 H new ATOM 0 HG23 THR A 18 -2.337 4.517 5.241 1.00 0.40 H new ATOM 258 N LEU A 19 -2.524 4.003 0.836 1.00 0.13 N ATOM 259 CA LEU A 19 -1.789 3.112 -0.054 1.00 0.17 C ATOM 260 C LEU A 19 -0.615 3.837 -0.698 1.00 0.15 C ATOM 261 O LEU A 19 0.510 3.340 -0.690 1.00 0.19 O ATOM 262 CB LEU A 19 -2.705 2.566 -1.152 1.00 0.24 C ATOM 263 CG LEU A 19 -2.016 1.650 -2.167 1.00 0.32 C ATOM 264 CD1 LEU A 19 -1.696 0.300 -1.543 1.00 0.39 C ATOM 265 CD2 LEU A 19 -2.873 1.483 -3.410 1.00 0.41 C ATOM 0 H LEU A 19 -3.499 4.148 0.576 1.00 0.13 H new ATOM 0 HA LEU A 19 -1.413 2.284 0.547 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.522 2.017 -0.684 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -3.150 3.406 -1.685 1.00 0.24 H new ATOM 0 HG LEU A 19 -1.077 2.116 -2.465 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -1.207 -0.335 -2.281 1.00 0.39 H new ATOM 0 HD12 LEU A 19 -1.033 0.442 -0.690 1.00 0.39 H new ATOM 0 HD13 LEU A 19 -2.619 -0.175 -1.210 1.00 0.39 H new ATOM 0 HD21 LEU A 19 -2.364 0.828 -4.118 1.00 0.41 H new ATOM 0 HD22 LEU A 19 -3.832 1.044 -3.135 1.00 0.41 H new ATOM 0 HD23 LEU A 19 -3.039 2.457 -3.871 1.00 0.41 H new ATOM 277 N GLN A 20 -0.886 5.019 -1.250 1.00 0.14 N ATOM 278 CA GLN A 20 0.133 5.792 -1.952 1.00 0.19 C ATOM 279 C GLN A 20 1.297 6.106 -1.023 1.00 0.14 C ATOM 280 O GLN A 20 2.460 5.918 -1.384 1.00 0.16 O ATOM 281 CB GLN A 20 -0.449 7.102 -2.496 1.00 0.30 C ATOM 282 CG GLN A 20 -1.684 6.932 -3.366 1.00 1.22 C ATOM 283 CD GLN A 20 -1.443 6.059 -4.580 1.00 1.62 C ATOM 284 OE1 GLN A 20 -1.039 6.543 -5.635 1.00 2.27 O ATOM 285 NE2 GLN A 20 -1.714 4.771 -4.449 1.00 2.07 N ATOM 0 H GLN A 20 -1.805 5.461 -1.224 1.00 0.14 H new ATOM 0 HA GLN A 20 0.488 5.190 -2.788 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.699 7.750 -1.656 1.00 0.30 H new ATOM 0 HB3 GLN A 20 0.320 7.613 -3.075 1.00 0.30 H new ATOM 0 HG2 GLN A 20 -2.485 6.498 -2.768 1.00 1.22 H new ATOM 0 HG3 GLN A 20 -2.027 7.913 -3.694 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -2.048 4.408 -3.556 1.00 2.07 H new ATOM 0 HE22 GLN A 20 -1.589 4.140 -5.241 1.00 2.07 H new ATOM 294 N ILE A 21 0.968 6.571 0.178 1.00 0.12 N ATOM 295 CA ILE A 21 1.972 6.875 1.189 1.00 0.14 C ATOM 296 C ILE A 21 2.836 5.654 1.462 1.00 0.09 C ATOM 297 O ILE A 21 4.065 5.745 1.484 1.00 0.12 O ATOM 298 CB ILE A 21 1.330 7.331 2.515 1.00 0.21 C ATOM 299 CG1 ILE A 21 0.390 8.511 2.278 1.00 0.26 C ATOM 300 CG2 ILE A 21 2.408 7.707 3.525 1.00 0.27 C ATOM 301 CD1 ILE A 21 -0.390 8.913 3.509 1.00 0.36 C ATOM 0 H ILE A 21 0.008 6.746 0.475 1.00 0.12 H new ATOM 0 HA ILE A 21 2.582 7.688 0.797 1.00 0.14 H new ATOM 0 HB ILE A 21 0.748 6.502 2.919 1.00 0.21 H new ATOM 0 HG12 ILE A 21 0.971 9.365 1.930 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -0.309 8.255 1.481 1.00 0.26 H new ATOM 0 HG21 ILE A 21 1.939 8.027 4.456 1.00 0.27 H new ATOM 0 HG22 ILE A 21 3.044 6.843 3.717 1.00 0.27 H new ATOM 0 HG23 ILE A 21 3.013 8.521 3.125 1.00 0.27 H new ATOM 0 HD11 ILE A 21 -1.038 9.757 3.270 1.00 0.36 H new ATOM 0 HD12 ILE A 21 -0.998 8.073 3.845 1.00 0.36 H new ATOM 0 HD13 ILE A 21 0.302 9.200 4.301 1.00 0.36 H new ATOM 313 N HIS A 22 2.182 4.511 1.655 1.00 0.09 N ATOM 314 CA HIS A 22 2.885 3.271 1.941 1.00 0.10 C ATOM 315 C HIS A 22 3.815 2.882 0.798 1.00 0.11 C ATOM 316 O HIS A 22 4.942 2.484 1.037 1.00 0.19 O ATOM 317 CB HIS A 22 1.902 2.129 2.217 1.00 0.16 C ATOM 318 CG HIS A 22 2.576 0.793 2.316 1.00 0.19 C ATOM 319 ND1 HIS A 22 3.132 0.296 3.471 1.00 0.26 N ATOM 320 CD2 HIS A 22 2.828 -0.127 1.350 1.00 0.21 C ATOM 321 CE1 HIS A 22 3.698 -0.880 3.182 1.00 0.30 C ATOM 322 NE2 HIS A 22 3.539 -1.185 1.906 1.00 0.28 N ATOM 0 H HIS A 22 1.167 4.422 1.618 1.00 0.09 H new ATOM 0 HA HIS A 22 3.485 3.443 2.834 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.369 2.331 3.146 1.00 0.16 H new ATOM 0 HB3 HIS A 22 1.157 2.097 1.422 1.00 0.16 H new ATOM 0 HD1 HIS A 22 3.116 0.745 4.387 1.00 0.26 H new ATOM 0 HD2 HIS A 22 2.525 -0.050 0.316 1.00 0.21 H new ATOM 0 HE1 HIS A 22 4.217 -1.500 3.898 1.00 0.30 H new ATOM 330 N VAL A 23 3.339 2.980 -0.436 1.00 0.11 N ATOM 331 CA VAL A 23 4.135 2.567 -1.589 1.00 0.15 C ATOM 332 C VAL A 23 5.381 3.435 -1.734 1.00 0.15 C ATOM 333 O VAL A 23 6.463 2.931 -2.033 1.00 0.21 O ATOM 334 CB VAL A 23 3.312 2.605 -2.900 1.00 0.19 C ATOM 335 CG1 VAL A 23 4.172 2.231 -4.096 1.00 0.24 C ATOM 336 CG2 VAL A 23 2.106 1.680 -2.808 1.00 0.23 C ATOM 0 H VAL A 23 2.412 3.339 -0.666 1.00 0.11 H new ATOM 0 HA VAL A 23 4.440 1.536 -1.410 1.00 0.15 H new ATOM 0 HB VAL A 23 2.957 3.626 -3.040 1.00 0.19 H new ATOM 0 HG11 VAL A 23 3.569 2.266 -5.003 1.00 0.24 H new ATOM 0 HG12 VAL A 23 5.000 2.935 -4.183 1.00 0.24 H new ATOM 0 HG13 VAL A 23 4.565 1.224 -3.960 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.543 1.723 -3.740 1.00 0.23 H new ATOM 0 HG22 VAL A 23 2.444 0.658 -2.635 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.467 1.996 -1.983 1.00 0.23 H new ATOM 346 N MET A 24 5.235 4.731 -1.485 1.00 0.13 N ATOM 347 CA MET A 24 6.373 5.643 -1.537 1.00 0.18 C ATOM 348 C MET A 24 7.312 5.378 -0.363 1.00 0.15 C ATOM 349 O MET A 24 8.500 5.700 -0.407 1.00 0.27 O ATOM 350 CB MET A 24 5.899 7.099 -1.514 1.00 0.28 C ATOM 351 CG MET A 24 4.941 7.447 -2.644 1.00 0.40 C ATOM 352 SD MET A 24 5.631 7.101 -4.275 1.00 1.24 S ATOM 353 CE MET A 24 4.241 7.530 -5.321 1.00 2.10 C ATOM 0 H MET A 24 4.347 5.172 -1.247 1.00 0.13 H new ATOM 0 HA MET A 24 6.912 5.470 -2.469 1.00 0.18 H new ATOM 0 HB2 MET A 24 5.410 7.298 -0.560 1.00 0.28 H new ATOM 0 HB3 MET A 24 6.767 7.756 -1.570 1.00 0.28 H new ATOM 0 HG2 MET A 24 4.017 6.883 -2.518 1.00 0.40 H new ATOM 0 HG3 MET A 24 4.680 8.504 -2.581 1.00 0.40 H new ATOM 0 HE1 MET A 24 4.509 7.370 -6.365 1.00 2.10 H new ATOM 0 HE2 MET A 24 3.386 6.903 -5.066 1.00 2.10 H new ATOM 0 HE3 MET A 24 3.981 8.578 -5.169 1.00 2.10 H new ATOM 363 N GLU A 25 6.755 4.783 0.682 1.00 0.14 N ATOM 364 CA GLU A 25 7.503 4.414 1.877 1.00 0.22 C ATOM 365 C GLU A 25 8.055 2.990 1.737 1.00 0.19 C ATOM 366 O GLU A 25 8.956 2.574 2.470 1.00 0.39 O ATOM 367 CB GLU A 25 6.563 4.512 3.085 1.00 0.42 C ATOM 368 CG GLU A 25 7.181 4.122 4.415 1.00 1.15 C ATOM 369 CD GLU A 25 6.150 4.062 5.522 1.00 1.77 C ATOM 370 OE1 GLU A 25 5.533 2.991 5.712 1.00 2.49 O ATOM 371 OE2 GLU A 25 5.960 5.080 6.221 1.00 2.18 O ATOM 0 H GLU A 25 5.765 4.541 0.726 1.00 0.14 H new ATOM 0 HA GLU A 25 8.348 5.088 2.013 1.00 0.22 H new ATOM 0 HB2 GLU A 25 6.197 5.536 3.159 1.00 0.42 H new ATOM 0 HB3 GLU A 25 5.697 3.876 2.904 1.00 0.42 H new ATOM 0 HG2 GLU A 25 7.667 3.151 4.319 1.00 1.15 H new ATOM 0 HG3 GLU A 25 7.956 4.841 4.680 1.00 1.15 H new ATOM 378 N CYS A 26 7.530 2.265 0.759 1.00 0.18 N ATOM 379 CA CYS A 26 7.825 0.851 0.594 1.00 0.22 C ATOM 380 C CYS A 26 9.107 0.661 -0.206 1.00 0.46 C ATOM 381 O CYS A 26 9.105 0.110 -1.308 1.00 0.82 O ATOM 382 CB CYS A 26 6.645 0.149 -0.079 1.00 0.37 C ATOM 383 SG CYS A 26 6.718 -1.670 -0.041 1.00 0.49 S ATOM 0 H CYS A 26 6.889 2.641 0.060 1.00 0.18 H new ATOM 0 HA CYS A 26 7.978 0.403 1.576 1.00 0.22 H new ATOM 0 HB2 CYS A 26 5.724 0.472 0.405 1.00 0.37 H new ATOM 0 HB3 CYS A 26 6.590 0.475 -1.118 1.00 0.37 H new ATOM 388 N ILE A 27 10.190 1.166 0.370 1.00 1.22 N ATOM 389 CA ILE A 27 11.543 1.025 -0.169 1.00 1.69 C ATOM 390 C ILE A 27 11.756 1.921 -1.389 1.00 2.03 C ATOM 391 O ILE A 27 12.369 2.986 -1.286 1.00 2.64 O ATOM 392 CB ILE A 27 11.890 -0.443 -0.528 1.00 2.37 C ATOM 393 CG1 ILE A 27 11.731 -1.347 0.700 1.00 3.14 C ATOM 394 CG2 ILE A 27 13.310 -0.537 -1.069 1.00 2.79 C ATOM 395 CD1 ILE A 27 11.973 -2.814 0.414 1.00 4.05 C ATOM 0 H ILE A 27 10.156 1.695 1.241 1.00 1.22 H new ATOM 0 HA ILE A 27 12.218 1.343 0.626 1.00 1.69 H new ATOM 0 HB ILE A 27 11.199 -0.780 -1.301 1.00 2.37 H new ATOM 0 HG12 ILE A 27 12.424 -1.018 1.474 1.00 3.14 H new ATOM 0 HG13 ILE A 27 10.725 -1.226 1.101 1.00 3.14 H new ATOM 0 HG21 ILE A 27 13.537 -1.574 -1.316 1.00 2.79 H new ATOM 0 HG22 ILE A 27 13.399 0.077 -1.965 1.00 2.79 H new ATOM 0 HG23 ILE A 27 14.011 -0.182 -0.314 1.00 2.79 H new ATOM 0 HD11 ILE A 27 11.842 -3.390 1.330 1.00 4.05 H new ATOM 0 HD12 ILE A 27 11.263 -3.160 -0.337 1.00 4.05 H new ATOM 0 HD13 ILE A 27 12.989 -2.949 0.042 1.00 4.05 H new ATOM 407 N GLU A 28 11.235 1.504 -2.530 1.00 2.44 N ATOM 408 CA GLU A 28 11.421 2.247 -3.762 1.00 3.27 C ATOM 409 C GLU A 28 10.125 2.932 -4.176 1.00 3.84 C ATOM 410 O GLU A 28 10.072 4.181 -4.129 1.00 4.37 O ATOM 411 CB GLU A 28 11.953 1.336 -4.877 1.00 4.06 C ATOM 412 CG GLU A 28 11.196 0.024 -5.037 1.00 4.65 C ATOM 413 CD GLU A 28 11.714 -0.799 -6.199 1.00 5.25 C ATOM 414 OE1 GLU A 28 11.305 -0.542 -7.351 1.00 5.58 O ATOM 415 OE2 GLU A 28 12.520 -1.721 -5.959 1.00 5.70 O ATOM 416 OXT GLU A 28 9.157 2.230 -4.518 1.00 4.23 O ATOM 0 H GLU A 28 10.680 0.654 -2.628 1.00 2.44 H new ATOM 0 HA GLU A 28 12.168 3.021 -3.586 1.00 3.27 H new ATOM 0 HB2 GLU A 28 11.916 1.879 -5.821 1.00 4.06 H new ATOM 0 HB3 GLU A 28 13.001 1.114 -4.678 1.00 4.06 H new ATOM 0 HG2 GLU A 28 11.280 -0.556 -4.118 1.00 4.65 H new ATOM 0 HG3 GLU A 28 10.137 0.234 -5.186 1.00 4.65 H new TER 423 GLU A 28 HETATM 424 ZN ZN A 29 4.693 -2.480 0.754 1.00 0.35 ZN