USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 hydrogens (9 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 6 HYP H : A 6 HYP N : A 5 LYS C :(H bumps) USER MOD Set 1.1: A 6 HYP OD1 : rot -14:sc= 0.982 USER MOD Set 1.2: A 22 SER OG : rot 124:sc= 2.25 USER MOD Single : A 1 ASP N :NH3+ -152:sc= 1.44 (180deg=0.226) USER MOD Single : A 5 LYS NZ :NH3+ -150:sc= 0.446 (180deg=0.117) USER MOD Single : A 7 TYR OH : rot 152:sc= 0.426 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0.215 K(o=0.22,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 7.001 8.470 2.316 1.00 0.00 N ATOM 2 CA ASP A 1 6.756 8.787 0.880 1.00 0.00 C ATOM 3 C ASP A 1 5.363 9.329 0.889 1.00 0.00 C ATOM 4 O ASP A 1 5.020 10.016 1.850 1.00 0.00 O ATOM 5 CB ASP A 1 7.083 7.628 -0.120 1.00 0.00 C ATOM 6 CG ASP A 1 6.410 6.281 0.170 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.171 6.168 -0.029 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.139 5.337 0.580 1.00 0.00 O ATOM 0 H1 ASP A 1 8.019 8.541 2.518 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.481 9.144 2.914 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.674 7.504 2.519 1.00 0.00 H new ATOM 0 HA ASP A 1 7.450 9.520 0.470 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.796 7.947 -1.122 1.00 0.00 H new ATOM 0 HB3 ASP A 1 8.163 7.478 -0.131 1.00 0.00 H new ATOM 15 N ASP A 2 4.552 9.057 -0.151 1.00 0.00 N ATOM 16 CA ASP A 2 3.191 9.530 -0.255 1.00 0.00 C ATOM 17 C ASP A 2 2.337 8.460 0.380 1.00 0.00 C ATOM 18 O ASP A 2 2.675 7.937 1.441 1.00 0.00 O ATOM 19 CB ASP A 2 2.768 9.762 -1.732 1.00 0.00 C ATOM 20 CG ASP A 2 3.688 10.798 -2.377 1.00 0.00 C ATOM 21 OD1 ASP A 2 3.712 11.955 -1.878 1.00 0.00 O ATOM 22 OD2 ASP A 2 4.385 10.446 -3.364 1.00 0.00 O ATOM 0 H ASP A 2 4.845 8.491 -0.947 1.00 0.00 H new ATOM 0 HA ASP A 2 3.078 10.493 0.242 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.817 8.824 -2.285 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.734 10.104 -1.774 1.00 0.00 H new ATOM 27 N CYS A 3 1.226 8.056 -0.272 1.00 0.00 N ATOM 28 CA CYS A 3 0.554 6.834 0.072 1.00 0.00 C ATOM 29 C CYS A 3 0.581 6.131 -1.239 1.00 0.00 C ATOM 30 O CYS A 3 0.914 6.752 -2.249 1.00 0.00 O ATOM 31 CB CYS A 3 -0.901 6.961 0.624 1.00 0.00 C ATOM 32 SG CYS A 3 -2.163 7.638 -0.512 1.00 0.00 S ATOM 0 H CYS A 3 0.793 8.575 -1.036 1.00 0.00 H new ATOM 0 HA CYS A 3 1.040 6.333 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.229 5.972 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.872 7.591 1.513 1.00 0.00 H new ATOM 37 N ILE A 4 0.232 4.834 -1.256 1.00 0.00 N ATOM 38 CA ILE A 4 0.079 4.086 -2.472 1.00 0.00 C ATOM 39 C ILE A 4 -1.418 4.054 -2.686 1.00 0.00 C ATOM 40 O ILE A 4 -2.198 4.249 -1.748 1.00 0.00 O ATOM 41 CB ILE A 4 0.798 2.741 -2.418 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.300 3.012 -2.108 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.619 1.978 -3.745 1.00 0.00 C ATOM 44 CD1 ILE A 4 3.231 1.797 -2.189 1.00 0.00 C ATOM 0 H ILE A 4 0.052 4.291 -0.412 1.00 0.00 H new ATOM 0 HA ILE A 4 0.562 4.533 -3.341 1.00 0.00 H new ATOM 0 HB ILE A 4 0.375 2.112 -1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.663 3.770 -2.802 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.373 3.435 -1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.139 1.021 -3.688 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.442 1.804 -3.925 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.034 2.568 -4.563 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.250 2.103 -1.954 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.906 1.041 -1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.200 1.381 -3.196 1.00 0.00 H new ATOM 56 N LYS A 5 -1.836 3.903 -3.964 1.00 0.00 N ATOM 57 CA LYS A 5 -3.155 4.214 -4.450 1.00 0.00 C ATOM 58 C LYS A 5 -4.076 3.081 -4.091 1.00 0.00 C ATOM 59 O LYS A 5 -3.645 1.935 -4.198 1.00 0.00 O ATOM 60 CB LYS A 5 -3.180 4.355 -5.997 1.00 0.00 C ATOM 61 CG LYS A 5 -4.419 5.076 -6.559 1.00 0.00 C ATOM 62 CD LYS A 5 -4.468 5.098 -8.097 1.00 0.00 C ATOM 63 CE LYS A 5 -5.560 4.199 -8.705 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.378 2.768 -8.345 1.00 0.00 N ATOM 0 H LYS A 5 -1.222 3.545 -4.696 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.464 5.157 -4.000 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.288 4.896 -6.313 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.124 3.360 -6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.317 4.587 -6.181 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.434 6.101 -6.188 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.630 6.123 -8.430 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.498 4.786 -8.485 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.538 4.536 -8.361 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.550 4.302 -9.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.753 2.168 -9.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.366 2.569 -8.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.888 2.565 -7.462 1.00 0.00 H new HETATM 78 N HYP A 6 -5.321 3.336 -3.716 1.00 0.00 N HETATM 79 CA HYP A 6 -6.246 2.232 -3.481 1.00 0.00 C HETATM 80 C HYP A 6 -6.497 1.441 -4.740 1.00 0.00 C HETATM 81 O HYP A 6 -6.857 2.054 -5.748 1.00 0.00 O HETATM 82 CB HYP A 6 -7.545 2.901 -3.002 1.00 0.00 C HETATM 83 CG HYP A 6 -7.063 4.186 -2.370 1.00 0.00 C HETATM 84 CD HYP A 6 -5.916 4.596 -3.271 1.00 0.00 C HETATM 85 OD1 HYP A 6 -6.420 3.882 -1.160 1.00 0.00 O HETATM 0 HD23 HYP A 6 -5.191 5.208 -2.735 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -6.269 5.187 -4.116 1.00 0.00 H new HETATM 0 HG HYP A 6 -7.871 4.904 -2.234 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -6.628 2.960 -0.902 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -8.228 3.092 -3.830 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -8.079 2.276 -2.286 1.00 0.00 H new HETATM 0 HA HYP A 6 -5.846 1.524 -2.755 1.00 0.00 H new ATOM 93 N TYR A 7 -6.290 0.105 -4.693 1.00 0.00 N ATOM 94 CA TYR A 7 -6.348 -0.805 -5.811 1.00 0.00 C ATOM 95 C TYR A 7 -5.299 -0.473 -6.833 1.00 0.00 C ATOM 96 O TYR A 7 -5.520 -0.539 -8.037 1.00 0.00 O ATOM 97 CB TYR A 7 -7.758 -1.002 -6.427 1.00 0.00 C ATOM 98 CG TYR A 7 -8.629 -1.681 -5.397 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.635 -3.084 -5.289 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.389 -0.930 -4.485 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.388 -3.718 -4.293 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.128 -1.558 -3.474 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.132 -2.956 -3.382 1.00 0.00 C ATOM 104 OH TYR A 7 -10.858 -3.598 -2.356 1.00 0.00 O ATOM 0 H TYR A 7 -6.068 -0.371 -3.819 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.117 -1.788 -5.400 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.186 -0.041 -6.714 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.697 -1.606 -7.332 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.054 -3.677 -5.980 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.404 0.147 -4.564 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.395 -4.796 -4.227 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.692 -0.967 -2.768 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.942 -2.995 -1.588 1.00 0.00 H new ATOM 114 N GLY A 8 -4.088 -0.160 -6.325 1.00 0.00 N ATOM 115 CA GLY A 8 -2.859 -0.150 -7.068 1.00 0.00 C ATOM 116 C GLY A 8 -2.002 -1.093 -6.282 1.00 0.00 C ATOM 117 O GLY A 8 -2.423 -1.551 -5.217 1.00 0.00 O ATOM 0 H GLY A 8 -3.960 0.099 -5.347 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.002 -0.489 -8.094 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.423 0.848 -7.120 1.00 0.00 H new ATOM 121 N PHE A 9 -0.796 -1.424 -6.795 1.00 0.00 N ATOM 122 CA PHE A 9 0.082 -2.402 -6.189 1.00 0.00 C ATOM 123 C PHE A 9 0.975 -1.702 -5.219 1.00 0.00 C ATOM 124 O PHE A 9 1.361 -0.557 -5.442 1.00 0.00 O ATOM 125 CB PHE A 9 1.012 -3.132 -7.186 1.00 0.00 C ATOM 126 CG PHE A 9 0.189 -3.901 -8.178 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.458 -5.085 -7.787 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.052 -3.452 -9.504 1.00 0.00 C ATOM 129 CE1 PHE A 9 -1.233 -5.807 -8.702 1.00 0.00 C ATOM 130 CE2 PHE A 9 -0.724 -4.171 -10.421 1.00 0.00 C ATOM 131 CZ PHE A 9 -1.367 -5.349 -10.018 1.00 0.00 C ATOM 0 H PHE A 9 -0.419 -1.008 -7.646 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.572 -3.145 -5.732 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.643 -2.410 -7.705 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.677 -3.808 -6.649 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.357 -5.441 -6.772 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.549 -2.546 -9.817 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.727 -6.716 -8.393 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.827 -3.819 -11.437 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.967 -5.904 -10.724 1.00 0.00 H new ATOM 141 N CYS A 10 1.318 -2.391 -4.116 1.00 0.00 N ATOM 142 CA CYS A 10 2.123 -1.865 -3.053 1.00 0.00 C ATOM 143 C CYS A 10 3.099 -2.953 -2.716 1.00 0.00 C ATOM 144 O CYS A 10 3.201 -3.952 -3.425 1.00 0.00 O ATOM 145 CB CYS A 10 1.274 -1.487 -1.805 1.00 0.00 C ATOM 146 SG CYS A 10 0.188 -2.836 -1.235 1.00 0.00 S ATOM 0 H CYS A 10 1.023 -3.354 -3.957 1.00 0.00 H new ATOM 0 HA CYS A 10 2.618 -0.944 -3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.942 -1.200 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.665 -0.614 -2.040 1.00 0.00 H new ATOM 151 N SER A 11 3.838 -2.775 -1.611 1.00 0.00 N ATOM 152 CA SER A 11 4.810 -3.695 -1.134 1.00 0.00 C ATOM 153 C SER A 11 5.044 -3.062 0.202 1.00 0.00 C ATOM 154 O SER A 11 4.282 -2.163 0.573 1.00 0.00 O ATOM 155 CB SER A 11 6.094 -3.760 -2.009 1.00 0.00 C ATOM 156 OG SER A 11 6.632 -2.463 -2.265 1.00 0.00 O ATOM 0 H SER A 11 3.751 -1.946 -1.023 1.00 0.00 H new ATOM 0 HA SER A 11 4.507 -4.742 -1.128 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.844 -4.371 -1.507 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.864 -4.250 -2.955 1.00 0.00 H new ATOM 0 HG SER A 11 7.438 -2.546 -2.816 1.00 0.00 H new ATOM 162 N LEU A 12 6.104 -3.491 0.918 1.00 0.00 N ATOM 163 CA LEU A 12 6.574 -2.904 2.140 1.00 0.00 C ATOM 164 C LEU A 12 7.933 -2.444 1.680 1.00 0.00 C ATOM 165 O LEU A 12 8.679 -3.317 1.239 1.00 0.00 O ATOM 166 CB LEU A 12 6.693 -3.967 3.265 1.00 0.00 C ATOM 167 CG LEU A 12 7.083 -3.483 4.688 1.00 0.00 C ATOM 168 CD1 LEU A 12 8.575 -3.135 4.838 1.00 0.00 C ATOM 169 CD2 LEU A 12 6.178 -2.351 5.208 1.00 0.00 C ATOM 0 H LEU A 12 6.664 -4.292 0.627 1.00 0.00 H new ATOM 0 HA LEU A 12 5.935 -2.130 2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.736 -4.483 3.339 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.430 -4.705 2.950 1.00 0.00 H new ATOM 0 HG LEU A 12 6.910 -4.348 5.329 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.771 -2.805 5.858 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.178 -4.016 4.620 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.834 -2.337 4.143 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.501 -2.056 6.206 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.245 -1.494 4.537 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.146 -2.700 5.249 1.00 0.00 H new ATOM 181 N PRO A 13 8.304 -1.161 1.674 1.00 0.00 N ATOM 182 CA PRO A 13 9.562 -0.740 1.072 1.00 0.00 C ATOM 183 C PRO A 13 10.768 -1.094 1.904 1.00 0.00 C ATOM 184 O PRO A 13 11.677 -1.743 1.392 1.00 0.00 O ATOM 185 CB PRO A 13 9.438 0.785 0.928 1.00 0.00 C ATOM 186 CG PRO A 13 7.931 1.016 0.787 1.00 0.00 C ATOM 187 CD PRO A 13 7.333 -0.061 1.696 1.00 0.00 C ATOM 0 HA PRO A 13 9.719 -1.251 0.122 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.843 1.303 1.797 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.982 1.150 0.057 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.644 2.018 1.106 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.600 0.903 -0.245 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.186 0.315 2.709 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.359 -0.388 1.332 1.00 0.00 H new ATOM 195 N ILE A 14 10.813 -0.628 3.167 1.00 0.00 N ATOM 196 CA ILE A 14 11.942 -0.848 4.031 1.00 0.00 C ATOM 197 C ILE A 14 11.340 -0.853 5.399 1.00 0.00 C ATOM 198 O ILE A 14 11.537 -1.794 6.165 1.00 0.00 O ATOM 199 CB ILE A 14 13.112 0.139 3.851 1.00 0.00 C ATOM 200 CG1 ILE A 14 14.203 0.019 4.947 1.00 0.00 C ATOM 201 CG2 ILE A 14 12.643 1.603 3.698 1.00 0.00 C ATOM 202 CD1 ILE A 14 14.860 -1.361 5.049 1.00 0.00 C ATOM 0 H ILE A 14 10.059 -0.092 3.597 1.00 0.00 H new ATOM 0 HA ILE A 14 12.450 -1.784 3.797 1.00 0.00 H new ATOM 0 HB ILE A 14 13.578 -0.159 2.912 1.00 0.00 H new ATOM 0 HG12 ILE A 14 14.977 0.761 4.752 1.00 0.00 H new ATOM 0 HG13 ILE A 14 13.759 0.267 5.911 1.00 0.00 H new ATOM 0 HG21 ILE A 14 13.510 2.252 3.575 1.00 0.00 H new ATOM 0 HG22 ILE A 14 11.998 1.689 2.823 1.00 0.00 H new ATOM 0 HG23 ILE A 14 12.089 1.903 4.588 1.00 0.00 H new ATOM 0 HD11 ILE A 14 15.609 -1.350 5.841 1.00 0.00 H new ATOM 0 HD12 ILE A 14 14.101 -2.109 5.278 1.00 0.00 H new ATOM 0 HD13 ILE A 14 15.338 -1.607 4.101 1.00 0.00 H new ATOM 214 N LEU A 15 10.537 0.184 5.715 1.00 0.00 N ATOM 215 CA LEU A 15 9.733 0.204 6.904 1.00 0.00 C ATOM 216 C LEU A 15 8.365 0.466 6.359 1.00 0.00 C ATOM 217 O LEU A 15 8.125 0.354 5.158 1.00 0.00 O ATOM 218 CB LEU A 15 10.105 1.344 7.890 1.00 0.00 C ATOM 219 CG LEU A 15 11.571 1.319 8.381 1.00 0.00 C ATOM 220 CD1 LEU A 15 11.862 2.562 9.241 1.00 0.00 C ATOM 221 CD2 LEU A 15 11.929 0.028 9.143 1.00 0.00 C ATOM 0 H LEU A 15 10.444 1.020 5.138 1.00 0.00 H new ATOM 0 HA LEU A 15 9.851 -0.716 7.477 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.914 2.302 7.406 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.445 1.287 8.756 1.00 0.00 H new ATOM 0 HG LEU A 15 12.206 1.336 7.495 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.897 2.535 9.582 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.699 3.461 8.647 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.196 2.571 10.104 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.971 0.071 9.462 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.286 -0.069 10.018 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.784 -0.832 8.489 1.00 0.00 H new ATOM 233 N LYS A 16 7.433 0.889 7.235 1.00 0.00 N ATOM 234 CA LYS A 16 6.125 1.357 6.857 1.00 0.00 C ATOM 235 C LYS A 16 6.265 2.831 6.578 1.00 0.00 C ATOM 236 O LYS A 16 5.727 3.681 7.282 1.00 0.00 O ATOM 237 CB LYS A 16 5.085 1.141 7.980 1.00 0.00 C ATOM 238 CG LYS A 16 4.961 -0.335 8.400 1.00 0.00 C ATOM 239 CD LYS A 16 3.854 -0.599 9.437 1.00 0.00 C ATOM 240 CE LYS A 16 4.138 0.044 10.803 1.00 0.00 C ATOM 241 NZ LYS A 16 3.054 -0.254 11.779 1.00 0.00 N ATOM 0 H LYS A 16 7.592 0.907 8.242 1.00 0.00 H new ATOM 0 HA LYS A 16 5.770 0.802 5.989 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.364 1.739 8.848 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.113 1.502 7.643 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.766 -0.939 7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.915 -0.667 8.809 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.907 -0.218 9.053 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.736 -1.675 9.567 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.089 -0.323 11.189 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.237 1.123 10.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.275 0.194 12.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.152 0.119 11.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.977 -1.283 11.908 1.00 0.00 H new ATOM 255 N ASN A 17 7.037 3.161 5.524 1.00 0.00 N ATOM 256 CA ASN A 17 7.403 4.518 5.177 1.00 0.00 C ATOM 257 C ASN A 17 6.536 5.005 4.044 1.00 0.00 C ATOM 258 O ASN A 17 6.791 6.054 3.445 1.00 0.00 O ATOM 259 CB ASN A 17 8.909 4.668 4.814 1.00 0.00 C ATOM 260 CG ASN A 17 9.373 3.621 3.792 1.00 0.00 C ATOM 261 OD1 ASN A 17 9.769 2.511 4.180 1.00 0.00 O ATOM 262 ND2 ASN A 17 9.299 3.961 2.475 1.00 0.00 N ATOM 0 H ASN A 17 7.424 2.465 4.886 1.00 0.00 H new ATOM 0 HA ASN A 17 7.237 5.133 6.062 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.085 5.666 4.413 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.509 4.578 5.720 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.576 3.290 1.759 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.967 4.887 2.205 1.00 0.00 H new ATOM 269 N GLY A 18 5.464 4.260 3.747 1.00 0.00 N ATOM 270 CA GLY A 18 4.444 4.579 2.799 1.00 0.00 C ATOM 271 C GLY A 18 3.478 3.541 3.241 1.00 0.00 C ATOM 272 O GLY A 18 3.888 2.629 3.964 1.00 0.00 O ATOM 0 H GLY A 18 5.296 3.364 4.205 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.063 5.595 2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.763 4.460 1.764 1.00 0.00 H new ATOM 276 N LEU A 19 2.198 3.632 2.851 1.00 0.00 N ATOM 277 CA LEU A 19 1.226 2.646 3.199 1.00 0.00 C ATOM 278 C LEU A 19 0.207 3.038 2.186 1.00 0.00 C ATOM 279 O LEU A 19 0.426 3.985 1.426 1.00 0.00 O ATOM 280 CB LEU A 19 0.695 2.735 4.664 1.00 0.00 C ATOM 281 CG LEU A 19 -0.240 1.592 5.155 1.00 0.00 C ATOM 282 CD1 LEU A 19 0.294 0.173 4.859 1.00 0.00 C ATOM 283 CD2 LEU A 19 -0.568 1.745 6.654 1.00 0.00 C ATOM 0 H LEU A 19 1.832 4.399 2.287 1.00 0.00 H new ATOM 0 HA LEU A 19 1.577 1.614 3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.555 2.778 5.332 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.160 3.678 4.772 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.156 1.698 4.574 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.414 -0.567 5.232 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.417 0.048 3.783 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.256 0.036 5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.223 0.932 6.968 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.355 1.712 7.234 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.068 2.699 6.822 1.00 0.00 H new ATOM 295 N CYS A 20 -0.920 2.323 2.134 1.00 0.00 N ATOM 296 CA CYS A 20 -1.990 2.579 1.215 1.00 0.00 C ATOM 297 C CYS A 20 -2.913 3.541 1.877 1.00 0.00 C ATOM 298 O CYS A 20 -3.075 3.499 3.095 1.00 0.00 O ATOM 299 CB CYS A 20 -2.785 1.298 0.935 1.00 0.00 C ATOM 300 SG CYS A 20 -1.711 0.042 0.194 1.00 0.00 S ATOM 0 H CYS A 20 -1.101 1.533 2.754 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.583 2.960 0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.214 0.918 1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.616 1.517 0.265 1.00 0.00 H new ATOM 305 N CYS A 21 -3.579 4.420 1.098 1.00 0.00 N ATOM 306 CA CYS A 21 -4.448 5.435 1.666 1.00 0.00 C ATOM 307 C CYS A 21 -5.684 4.791 2.263 1.00 0.00 C ATOM 308 O CYS A 21 -6.251 5.285 3.232 1.00 0.00 O ATOM 309 CB CYS A 21 -4.850 6.540 0.649 1.00 0.00 C ATOM 310 SG CYS A 21 -3.761 8.011 0.692 1.00 0.00 S ATOM 0 H CYS A 21 -3.522 4.435 0.080 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.876 5.932 2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.837 6.118 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.875 6.852 0.851 1.00 0.00 H new ATOM 315 N SER A 22 -6.101 3.633 1.718 1.00 0.00 N ATOM 316 CA SER A 22 -7.190 2.838 2.221 1.00 0.00 C ATOM 317 C SER A 22 -6.695 1.823 3.228 1.00 0.00 C ATOM 318 O SER A 22 -7.432 0.927 3.634 1.00 0.00 O ATOM 319 CB SER A 22 -7.924 2.141 1.048 1.00 0.00 C ATOM 320 OG SER A 22 -6.994 1.570 0.123 1.00 0.00 O ATOM 0 H SER A 22 -5.663 3.229 0.890 1.00 0.00 H new ATOM 0 HA SER A 22 -7.895 3.495 2.731 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.579 1.362 1.437 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.558 2.862 0.532 1.00 0.00 H new ATOM 0 HG SER A 22 -7.183 0.614 0.017 1.00 0.00 H new ATOM 326 N GLY A 23 -5.430 1.934 3.685 1.00 0.00 N ATOM 327 CA GLY A 23 -4.980 1.209 4.845 1.00 0.00 C ATOM 328 C GLY A 23 -4.278 -0.053 4.469 1.00 0.00 C ATOM 329 O GLY A 23 -3.075 -0.181 4.685 1.00 0.00 O ATOM 0 H GLY A 23 -4.718 2.524 3.254 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.309 1.838 5.430 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.833 0.975 5.482 1.00 0.00 H new ATOM 333 N ALA A 24 -5.003 -1.054 3.923 1.00 0.00 N ATOM 334 CA ALA A 24 -4.461 -2.396 3.856 1.00 0.00 C ATOM 335 C ALA A 24 -3.632 -2.544 2.619 1.00 0.00 C ATOM 336 O ALA A 24 -3.987 -2.010 1.571 1.00 0.00 O ATOM 337 CB ALA A 24 -5.536 -3.501 3.830 1.00 0.00 C ATOM 0 H ALA A 24 -5.940 -0.947 3.536 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.872 -2.522 4.764 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.053 -4.477 3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.141 -3.442 4.735 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.175 -3.367 2.957 1.00 0.00 H new ATOM 343 N CYS A 25 -2.511 -3.291 2.712 1.00 0.00 N ATOM 344 CA CYS A 25 -1.626 -3.555 1.615 1.00 0.00 C ATOM 345 C CYS A 25 -1.454 -5.022 1.781 1.00 0.00 C ATOM 346 O CYS A 25 -1.129 -5.458 2.883 1.00 0.00 O ATOM 347 CB CYS A 25 -0.227 -2.886 1.766 1.00 0.00 C ATOM 348 SG CYS A 25 0.995 -3.423 0.522 1.00 0.00 S ATOM 0 H CYS A 25 -2.211 -3.727 3.584 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.013 -3.190 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.345 -1.804 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.163 -3.105 2.760 1.00 0.00 H new ATOM 353 N VAL A 26 -1.683 -5.815 0.718 1.00 0.00 N ATOM 354 CA VAL A 26 -1.397 -7.222 0.719 1.00 0.00 C ATOM 355 C VAL A 26 -1.140 -7.483 -0.743 1.00 0.00 C ATOM 356 O VAL A 26 -1.862 -8.188 -1.446 1.00 0.00 O ATOM 357 CB VAL A 26 -2.481 -8.072 1.401 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.907 -7.736 0.904 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.139 -9.581 1.355 1.00 0.00 C ATOM 0 H VAL A 26 -2.074 -5.475 -0.160 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.545 -7.517 1.331 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.487 -7.800 2.457 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.630 -8.367 1.420 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.127 -6.689 1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.970 -7.915 -0.169 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.929 -10.148 1.847 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.053 -9.903 0.317 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.193 -9.756 1.868 1.00 0.00 H new ATOM 369 N GLY A 27 -0.081 -6.831 -1.272 1.00 0.00 N ATOM 370 CA GLY A 27 0.290 -6.919 -2.666 1.00 0.00 C ATOM 371 C GLY A 27 -0.411 -5.808 -3.375 1.00 0.00 C ATOM 372 O GLY A 27 0.213 -4.883 -3.891 1.00 0.00 O ATOM 0 H GLY A 27 0.533 -6.229 -0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.370 -6.831 -2.784 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.002 -7.884 -3.082 1.00 0.00 H new ATOM 376 N VAL A 28 -1.753 -5.854 -3.376 1.00 0.00 N ATOM 377 CA VAL A 28 -2.563 -4.747 -3.802 1.00 0.00 C ATOM 378 C VAL A 28 -2.841 -3.956 -2.566 1.00 0.00 C ATOM 379 O VAL A 28 -2.821 -4.497 -1.456 1.00 0.00 O ATOM 380 CB VAL A 28 -3.879 -5.147 -4.463 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.558 -5.671 -5.875 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.656 -6.186 -3.620 1.00 0.00 C ATOM 0 H VAL A 28 -2.289 -6.669 -3.078 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.025 -4.189 -4.569 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.536 -4.280 -4.534 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.482 -5.965 -6.373 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.069 -4.886 -6.452 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.895 -6.533 -5.801 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.586 -6.443 -4.127 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.049 -7.083 -3.498 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.881 -5.765 -2.640 1.00 0.00 H new ATOM 392 N CYS A 29 -3.121 -2.651 -2.753 1.00 0.00 N ATOM 393 CA CYS A 29 -3.682 -1.810 -1.738 1.00 0.00 C ATOM 394 C CYS A 29 -5.142 -2.094 -1.725 1.00 0.00 C ATOM 395 O CYS A 29 -5.809 -1.942 -2.748 1.00 0.00 O ATOM 396 CB CYS A 29 -3.578 -0.310 -2.058 1.00 0.00 C ATOM 397 SG CYS A 29 -1.931 0.366 -1.782 1.00 0.00 S ATOM 0 H CYS A 29 -2.952 -2.168 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.148 -2.012 -0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.860 -0.147 -3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.295 0.236 -1.444 1.00 0.00 H new ATOM 402 N ALA A 30 -5.664 -2.504 -0.562 1.00 0.00 N ATOM 403 CA ALA A 30 -7.044 -2.857 -0.418 1.00 0.00 C ATOM 404 C ALA A 30 -7.523 -2.006 0.709 1.00 0.00 C ATOM 405 O ALA A 30 -7.046 -0.890 0.913 1.00 0.00 O ATOM 406 CB ALA A 30 -7.253 -4.355 -0.112 1.00 0.00 C ATOM 0 H ALA A 30 -5.122 -2.594 0.297 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.594 -2.690 -1.344 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.319 -4.561 -0.014 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.841 -4.953 -0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.747 -4.610 0.819 1.00 0.00 H new ATOM 412 N ASP A 31 -8.472 -2.534 1.481 1.00 0.00 N ATOM 413 CA ASP A 31 -9.089 -1.919 2.602 1.00 0.00 C ATOM 414 C ASP A 31 -9.285 -3.181 3.370 1.00 0.00 C ATOM 415 O ASP A 31 -9.131 -4.258 2.784 1.00 0.00 O ATOM 416 CB ASP A 31 -10.430 -1.188 2.291 1.00 0.00 C ATOM 417 CG ASP A 31 -11.358 -1.997 1.372 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.189 -1.918 0.125 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.248 -2.705 1.913 1.00 0.00 O ATOM 0 H ASP A 31 -8.839 -3.470 1.307 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.533 -1.110 3.075 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.948 -0.978 3.227 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.213 -0.227 1.824 1.00 0.00 H new ATOM 424 N LEU A 32 -9.577 -3.104 4.677 1.00 0.00 N ATOM 425 CA LEU A 32 -9.693 -4.284 5.477 1.00 0.00 C ATOM 426 C LEU A 32 -11.104 -4.129 6.040 1.00 0.00 C ATOM 427 O LEU A 32 -11.372 -3.145 6.740 1.00 0.00 O ATOM 428 CB LEU A 32 -8.654 -4.345 6.626 1.00 0.00 C ATOM 429 CG LEU A 32 -8.159 -5.777 6.933 1.00 0.00 C ATOM 430 CD1 LEU A 32 -7.305 -6.356 5.786 1.00 0.00 C ATOM 431 CD2 LEU A 32 -7.382 -5.829 8.263 1.00 0.00 C ATOM 0 H LEU A 32 -9.733 -2.231 5.180 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.515 -5.198 4.910 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -7.799 -3.721 6.366 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.095 -3.920 7.528 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.048 -6.401 7.028 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.980 -7.363 6.047 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.899 -6.392 4.873 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.432 -5.723 5.627 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.048 -6.850 8.449 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.517 -5.169 8.205 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.031 -5.505 9.077 1.00 0.00 H new HETATM 443 N NH2 A 33 -12.022 -5.071 5.695 1.00 0.00 N TER 446 NH2 A 33