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 -30:sc= 1.47 USER MOD Set 1.2: A 22 SER OG : rot 80:sc= 2.35 USER MOD Set 2.1: A 1 ASP N :NH3+ -151:sc= 2.48 (180deg=0.066) USER MOD Set 2.2: A 17 ASN : amide:sc= 0.867 K(o=3.3,f=-5.6!) USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= -0.0275 (180deg=-0.167) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -95:sc= 0.271 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 5.502 10.041 1.315 1.00 0.00 N ATOM 2 CA ASP A 1 5.334 11.044 0.232 1.00 0.00 C ATOM 3 C ASP A 1 3.855 11.195 0.242 1.00 0.00 C ATOM 4 O ASP A 1 3.318 11.639 1.254 1.00 0.00 O ATOM 5 CB ASP A 1 5.896 10.568 -1.143 1.00 0.00 C ATOM 6 CG ASP A 1 7.428 10.646 -1.194 1.00 0.00 C ATOM 7 OD1 ASP A 1 8.050 11.062 -0.181 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.991 10.303 -2.267 1.00 0.00 O ATOM 0 H1 ASP A 1 6.428 10.172 1.769 1.00 0.00 H new ATOM 0 H2 ASP A 1 4.749 10.164 2.022 1.00 0.00 H new ATOM 0 H3 ASP A 1 5.446 9.083 0.913 1.00 0.00 H new ATOM 0 HA ASP A 1 5.885 11.972 0.386 1.00 0.00 H new ATOM 0 HB2 ASP A 1 5.578 9.542 -1.329 1.00 0.00 H new ATOM 0 HB3 ASP A 1 5.475 11.182 -1.939 1.00 0.00 H new ATOM 15 N ASP A 2 3.153 10.769 -0.831 1.00 0.00 N ATOM 16 CA ASP A 2 1.710 10.681 -0.838 1.00 0.00 C ATOM 17 C ASP A 2 1.379 9.303 -0.319 1.00 0.00 C ATOM 18 O ASP A 2 2.117 8.766 0.509 1.00 0.00 O ATOM 19 CB ASP A 2 1.057 11.011 -2.221 1.00 0.00 C ATOM 20 CG ASP A 2 1.499 10.100 -3.375 1.00 0.00 C ATOM 21 OD1 ASP A 2 2.730 9.937 -3.580 1.00 0.00 O ATOM 22 OD2 ASP A 2 0.595 9.569 -4.074 1.00 0.00 O ATOM 0 H ASP A 2 3.588 10.481 -1.707 1.00 0.00 H new ATOM 0 HA ASP A 2 1.277 11.449 -0.197 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.026 10.946 -2.120 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.292 12.043 -2.481 1.00 0.00 H new ATOM 27 N CYS A 3 0.281 8.680 -0.784 1.00 0.00 N ATOM 28 CA CYS A 3 -0.093 7.373 -0.320 1.00 0.00 C ATOM 29 C CYS A 3 0.104 6.460 -1.482 1.00 0.00 C ATOM 30 O CYS A 3 0.369 6.906 -2.596 1.00 0.00 O ATOM 31 CB CYS A 3 -1.545 7.283 0.225 1.00 0.00 C ATOM 32 SG CYS A 3 -2.872 7.625 -0.976 1.00 0.00 S ATOM 0 H CYS A 3 -0.349 9.078 -1.480 1.00 0.00 H new ATOM 0 HA CYS A 3 0.524 7.100 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.698 6.283 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.644 7.982 1.055 1.00 0.00 H new ATOM 37 N ILE A 4 -0.038 5.147 -1.236 1.00 0.00 N ATOM 38 CA ILE A 4 -0.027 4.157 -2.269 1.00 0.00 C ATOM 39 C ILE A 4 -1.497 4.025 -2.576 1.00 0.00 C ATOM 40 O ILE A 4 -2.339 4.138 -1.680 1.00 0.00 O ATOM 41 CB ILE A 4 0.628 2.842 -1.862 1.00 0.00 C ATOM 42 CG1 ILE A 4 1.959 3.072 -1.094 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.854 1.996 -3.133 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.435 1.825 -0.342 1.00 0.00 C ATOM 0 H ILE A 4 -0.163 4.763 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 4 0.579 4.440 -3.130 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.031 2.310 -1.176 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.731 3.382 -1.799 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.827 3.890 -0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.323 1.050 -2.862 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.104 1.801 -3.616 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.503 2.538 -3.820 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.369 2.046 0.175 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.679 1.528 0.385 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.596 1.012 -1.050 1.00 0.00 H new ATOM 56 N LYS A 5 -1.823 3.882 -3.874 1.00 0.00 N ATOM 57 CA LYS A 5 -3.142 4.094 -4.411 1.00 0.00 C ATOM 58 C LYS A 5 -3.999 2.917 -4.035 1.00 0.00 C ATOM 59 O LYS A 5 -3.500 1.801 -4.135 1.00 0.00 O ATOM 60 CB LYS A 5 -3.082 4.200 -5.957 1.00 0.00 C ATOM 61 CG LYS A 5 -4.429 4.460 -6.651 1.00 0.00 C ATOM 62 CD LYS A 5 -4.326 4.474 -8.185 1.00 0.00 C ATOM 63 CE LYS A 5 -5.692 4.579 -8.882 1.00 0.00 C ATOM 64 NZ LYS A 5 -6.553 3.402 -8.573 1.00 0.00 N ATOM 0 H LYS A 5 -1.143 3.607 -4.583 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.555 5.019 -4.009 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.394 5.003 -6.223 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.661 3.275 -6.352 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.141 3.692 -6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.827 5.416 -6.311 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.702 5.313 -8.493 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.824 3.565 -8.517 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.195 5.493 -8.565 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.547 4.653 -9.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.367 3.388 -9.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.002 2.528 -8.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.891 3.467 -7.592 1.00 0.00 H new HETATM 78 N HYP A 6 -5.260 3.085 -3.645 1.00 0.00 N HETATM 79 CA HYP A 6 -6.125 1.918 -3.469 1.00 0.00 C HETATM 80 C HYP A 6 -6.327 1.207 -4.780 1.00 0.00 C HETATM 81 O HYP A 6 -6.650 1.883 -5.756 1.00 0.00 O HETATM 82 CB HYP A 6 -7.456 2.480 -2.949 1.00 0.00 C HETATM 83 CG HYP A 6 -7.042 3.743 -2.226 1.00 0.00 C HETATM 84 CD HYP A 6 -5.915 4.272 -3.100 1.00 0.00 C HETATM 85 OD1 HYP A 6 -6.402 3.393 -1.023 1.00 0.00 O HETATM 0 HD23 HYP A 6 -5.217 4.875 -2.519 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -6.300 4.909 -3.896 1.00 0.00 H new HETATM 0 HG HYP A 6 -7.882 4.413 -2.046 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -6.772 2.549 -0.689 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -8.149 2.691 -3.763 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -7.955 1.779 -2.280 1.00 0.00 H new HETATM 0 HA HYP A 6 -5.693 1.190 -2.782 1.00 0.00 H new ATOM 93 N TYR A 7 -6.089 -0.127 -4.817 1.00 0.00 N ATOM 94 CA TYR A 7 -6.061 -0.958 -6.002 1.00 0.00 C ATOM 95 C TYR A 7 -4.793 -0.757 -6.792 1.00 0.00 C ATOM 96 O TYR A 7 -4.681 -1.240 -7.916 1.00 0.00 O ATOM 97 CB TYR A 7 -7.287 -0.864 -6.952 1.00 0.00 C ATOM 98 CG TYR A 7 -8.567 -1.084 -6.193 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.841 -2.322 -5.585 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.509 -0.048 -6.079 1.00 0.00 C ATOM 101 CE1 TYR A 7 -10.028 -2.516 -4.868 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.701 -0.238 -5.369 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.961 -1.477 -4.761 1.00 0.00 C ATOM 104 OH TYR A 7 -12.157 -1.693 -4.044 1.00 0.00 O ATOM 0 H TYR A 7 -5.904 -0.660 -3.967 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.104 -1.965 -5.587 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.307 0.114 -7.432 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.197 -1.606 -7.745 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.130 -3.130 -5.672 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.312 0.906 -6.544 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.224 -3.468 -4.397 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.418 0.566 -5.289 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.700 -0.877 -4.060 1.00 0.00 H new ATOM 114 N GLY A 8 -3.788 -0.067 -6.213 1.00 0.00 N ATOM 115 CA GLY A 8 -2.473 0.059 -6.788 1.00 0.00 C ATOM 116 C GLY A 8 -1.644 -1.003 -6.148 1.00 0.00 C ATOM 117 O GLY A 8 -2.067 -1.603 -5.160 1.00 0.00 O ATOM 0 H GLY A 8 -3.890 0.417 -5.321 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.506 -0.070 -7.870 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.056 1.048 -6.597 1.00 0.00 H new ATOM 121 N PHE A 9 -0.430 -1.255 -6.688 1.00 0.00 N ATOM 122 CA PHE A 9 0.461 -2.286 -6.205 1.00 0.00 C ATOM 123 C PHE A 9 1.251 -1.685 -5.075 1.00 0.00 C ATOM 124 O PHE A 9 1.542 -0.489 -5.081 1.00 0.00 O ATOM 125 CB PHE A 9 1.411 -2.798 -7.328 1.00 0.00 C ATOM 126 CG PHE A 9 2.292 -3.946 -6.892 1.00 0.00 C ATOM 127 CD1 PHE A 9 1.736 -5.188 -6.538 1.00 0.00 C ATOM 128 CD2 PHE A 9 3.689 -3.786 -6.825 1.00 0.00 C ATOM 129 CE1 PHE A 9 2.555 -6.244 -6.120 1.00 0.00 C ATOM 130 CE2 PHE A 9 4.512 -4.843 -6.416 1.00 0.00 C ATOM 131 CZ PHE A 9 3.943 -6.074 -6.064 1.00 0.00 C ATOM 0 H PHE A 9 -0.055 -0.732 -7.479 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.111 -3.151 -5.870 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.813 -3.113 -8.183 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.040 -1.974 -7.665 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.666 -5.329 -6.589 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.131 -2.838 -7.092 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.115 -7.190 -5.841 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.583 -4.709 -6.372 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.575 -6.891 -5.750 1.00 0.00 H new ATOM 141 N CYS A 10 1.594 -2.503 -4.062 1.00 0.00 N ATOM 142 CA CYS A 10 2.297 -2.051 -2.897 1.00 0.00 C ATOM 143 C CYS A 10 3.169 -3.213 -2.545 1.00 0.00 C ATOM 144 O CYS A 10 3.173 -4.214 -3.258 1.00 0.00 O ATOM 145 CB CYS A 10 1.342 -1.691 -1.727 1.00 0.00 C ATOM 146 SG CYS A 10 0.082 -2.965 -1.420 1.00 0.00 S ATOM 0 H CYS A 10 1.379 -3.500 -4.051 1.00 0.00 H new ATOM 0 HA CYS A 10 2.854 -1.133 -3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.928 -1.541 -0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.848 -0.745 -1.947 1.00 0.00 H new ATOM 151 N SER A 11 3.951 -3.082 -1.457 1.00 0.00 N ATOM 152 CA SER A 11 4.846 -4.038 -0.853 1.00 0.00 C ATOM 153 C SER A 11 5.767 -3.066 -0.188 1.00 0.00 C ATOM 154 O SER A 11 5.492 -2.604 0.915 1.00 0.00 O ATOM 155 CB SER A 11 5.613 -5.029 -1.781 1.00 0.00 C ATOM 156 OG SER A 11 5.868 -4.465 -3.064 1.00 0.00 O ATOM 0 H SER A 11 3.958 -2.204 -0.938 1.00 0.00 H new ATOM 0 HA SER A 11 4.320 -4.769 -0.239 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.557 -5.308 -1.313 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.031 -5.944 -1.895 1.00 0.00 H new ATOM 0 HG SER A 11 5.160 -4.733 -3.686 1.00 0.00 H new ATOM 162 N LEU A 12 6.814 -2.640 -0.915 1.00 0.00 N ATOM 163 CA LEU A 12 7.547 -1.446 -0.580 1.00 0.00 C ATOM 164 C LEU A 12 6.793 -0.384 -1.320 1.00 0.00 C ATOM 165 O LEU A 12 6.152 -0.719 -2.321 1.00 0.00 O ATOM 166 CB LEU A 12 9.027 -1.416 -1.053 1.00 0.00 C ATOM 167 CG LEU A 12 9.984 -2.350 -0.270 1.00 0.00 C ATOM 168 CD1 LEU A 12 9.914 -3.822 -0.726 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.429 -1.818 -0.341 1.00 0.00 C ATOM 0 H LEU A 12 7.161 -3.123 -1.744 1.00 0.00 H new ATOM 0 HA LEU A 12 7.610 -1.340 0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.061 -1.688 -2.108 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.397 -0.394 -0.975 1.00 0.00 H new ATOM 0 HG LEU A 12 9.648 -2.342 0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.609 -4.419 -0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.901 -4.199 -0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.182 -3.889 -1.780 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.090 -2.484 0.214 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.749 -1.773 -1.382 1.00 0.00 H new ATOM 0 HD23 LEU A 12 11.471 -0.820 0.095 1.00 0.00 H new ATOM 181 N PRO A 13 6.767 0.868 -0.897 1.00 0.00 N ATOM 182 CA PRO A 13 5.933 1.860 -1.543 1.00 0.00 C ATOM 183 C PRO A 13 6.535 2.223 -2.868 1.00 0.00 C ATOM 184 O PRO A 13 7.760 2.207 -2.984 1.00 0.00 O ATOM 185 CB PRO A 13 5.962 3.068 -0.593 1.00 0.00 C ATOM 186 CG PRO A 13 6.339 2.463 0.764 1.00 0.00 C ATOM 187 CD PRO A 13 7.305 1.356 0.372 1.00 0.00 C ATOM 0 HA PRO A 13 4.917 1.510 -1.727 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.691 3.812 -0.915 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.994 3.567 -0.552 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.807 3.197 1.420 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.468 2.074 1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.322 1.732 0.259 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.338 0.567 1.124 1.00 0.00 H new ATOM 195 N ILE A 14 5.697 2.569 -3.869 1.00 0.00 N ATOM 196 CA ILE A 14 6.127 2.858 -5.218 1.00 0.00 C ATOM 197 C ILE A 14 7.032 4.061 -5.189 1.00 0.00 C ATOM 198 O ILE A 14 8.075 4.091 -5.835 1.00 0.00 O ATOM 199 CB ILE A 14 4.941 3.095 -6.154 1.00 0.00 C ATOM 200 CG1 ILE A 14 3.937 1.909 -6.116 1.00 0.00 C ATOM 201 CG2 ILE A 14 5.424 3.372 -7.601 1.00 0.00 C ATOM 202 CD1 ILE A 14 4.523 0.544 -6.498 1.00 0.00 C ATOM 0 H ILE A 14 4.688 2.652 -3.741 1.00 0.00 H new ATOM 0 HA ILE A 14 6.667 1.995 -5.608 1.00 0.00 H new ATOM 0 HB ILE A 14 4.413 3.980 -5.799 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.520 1.839 -5.111 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.110 2.133 -6.790 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.562 3.537 -8.247 1.00 0.00 H new ATOM 0 HG22 ILE A 14 6.059 4.258 -7.609 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.992 2.516 -7.965 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.743 -0.216 -6.440 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.913 0.587 -7.515 1.00 0.00 H new ATOM 0 HD13 ILE A 14 5.330 0.289 -5.811 1.00 0.00 H new ATOM 214 N LEU A 15 6.660 5.076 -4.386 1.00 0.00 N ATOM 215 CA LEU A 15 7.446 6.269 -4.234 1.00 0.00 C ATOM 216 C LEU A 15 8.030 6.248 -2.853 1.00 0.00 C ATOM 217 O LEU A 15 7.793 7.162 -2.064 1.00 0.00 O ATOM 218 CB LEU A 15 6.616 7.559 -4.439 1.00 0.00 C ATOM 219 CG LEU A 15 6.011 7.692 -5.862 1.00 0.00 C ATOM 220 CD1 LEU A 15 5.021 8.870 -5.933 1.00 0.00 C ATOM 221 CD2 LEU A 15 7.086 7.803 -6.965 1.00 0.00 C ATOM 0 H LEU A 15 5.803 5.071 -3.834 1.00 0.00 H new ATOM 0 HA LEU A 15 8.223 6.281 -4.998 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.809 7.581 -3.707 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.250 8.423 -4.241 1.00 0.00 H new ATOM 0 HG LEU A 15 5.466 6.768 -6.055 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.612 8.941 -6.941 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.210 8.707 -5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.539 9.796 -5.686 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.602 7.893 -7.937 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.704 8.683 -6.784 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.713 6.911 -6.953 1.00 0.00 H new ATOM 233 N LYS A 16 8.829 5.196 -2.544 1.00 0.00 N ATOM 234 CA LYS A 16 9.800 5.147 -1.466 1.00 0.00 C ATOM 235 C LYS A 16 9.202 5.022 -0.088 1.00 0.00 C ATOM 236 O LYS A 16 9.517 4.093 0.651 1.00 0.00 O ATOM 237 CB LYS A 16 10.811 6.322 -1.461 1.00 0.00 C ATOM 238 CG LYS A 16 11.609 6.473 -2.766 1.00 0.00 C ATOM 239 CD LYS A 16 12.552 7.688 -2.730 1.00 0.00 C ATOM 240 CE LYS A 16 13.478 7.801 -3.950 1.00 0.00 C ATOM 241 NZ LYS A 16 12.708 7.985 -5.208 1.00 0.00 N ATOM 0 H LYS A 16 8.798 4.326 -3.076 1.00 0.00 H new ATOM 0 HA LYS A 16 10.337 4.226 -1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.272 7.250 -1.269 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.509 6.182 -0.636 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.191 5.568 -2.941 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.918 6.575 -3.603 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.954 8.596 -2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.162 7.634 -1.828 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.159 8.641 -3.814 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.091 6.903 -4.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.366 8.057 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.076 7.171 -5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.142 8.855 -5.145 1.00 0.00 H new ATOM 255 N ASN A 17 8.347 5.978 0.307 1.00 0.00 N ATOM 256 CA ASN A 17 7.776 6.044 1.625 1.00 0.00 C ATOM 257 C ASN A 17 6.344 6.400 1.385 1.00 0.00 C ATOM 258 O ASN A 17 6.035 7.431 0.788 1.00 0.00 O ATOM 259 CB ASN A 17 8.444 7.055 2.616 1.00 0.00 C ATOM 260 CG ASN A 17 8.573 8.491 2.076 1.00 0.00 C ATOM 261 OD1 ASN A 17 7.784 9.375 2.439 1.00 0.00 O ATOM 262 ND2 ASN A 17 9.587 8.733 1.197 1.00 0.00 N ATOM 0 H ASN A 17 8.039 6.733 -0.306 1.00 0.00 H new ATOM 0 HA ASN A 17 7.929 5.090 2.130 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.862 7.078 3.538 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.437 6.688 2.875 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.717 9.669 0.813 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.216 7.978 0.923 1.00 0.00 H new ATOM 269 N GLY A 18 5.407 5.546 1.819 1.00 0.00 N ATOM 270 CA GLY A 18 4.020 5.830 1.658 1.00 0.00 C ATOM 271 C GLY A 18 3.458 4.665 2.375 1.00 0.00 C ATOM 272 O GLY A 18 4.223 3.832 2.866 1.00 0.00 O ATOM 0 H GLY A 18 5.609 4.659 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.730 6.780 2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.717 5.866 0.612 1.00 0.00 H new ATOM 276 N LEU A 19 2.124 4.577 2.446 1.00 0.00 N ATOM 277 CA LEU A 19 1.402 3.487 3.017 1.00 0.00 C ATOM 278 C LEU A 19 0.199 3.634 2.146 1.00 0.00 C ATOM 279 O LEU A 19 0.064 4.661 1.476 1.00 0.00 O ATOM 280 CB LEU A 19 1.045 3.689 4.513 1.00 0.00 C ATOM 281 CG LEU A 19 0.297 2.523 5.210 1.00 0.00 C ATOM 282 CD1 LEU A 19 1.084 1.197 5.177 1.00 0.00 C ATOM 283 CD2 LEU A 19 -0.081 2.905 6.654 1.00 0.00 C ATOM 0 H LEU A 19 1.512 5.309 2.084 1.00 0.00 H new ATOM 0 HA LEU A 19 1.915 2.526 3.036 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.968 3.878 5.061 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.433 4.587 4.599 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.616 2.352 4.640 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.509 0.420 5.680 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.261 0.905 4.142 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.039 1.328 5.685 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.605 2.073 7.125 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.823 3.131 7.219 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.729 3.781 6.641 1.00 0.00 H new ATOM 295 N CYS A 20 -0.688 2.625 2.093 1.00 0.00 N ATOM 296 CA CYS A 20 -1.872 2.658 1.268 1.00 0.00 C ATOM 297 C CYS A 20 -2.852 3.614 1.881 1.00 0.00 C ATOM 298 O CYS A 20 -2.970 3.649 3.104 1.00 0.00 O ATOM 299 CB CYS A 20 -2.574 1.285 1.199 1.00 0.00 C ATOM 300 SG CYS A 20 -1.552 -0.010 0.436 1.00 0.00 S ATOM 0 H CYS A 20 -0.588 1.765 2.632 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.563 2.953 0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.848 0.974 2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.500 1.387 0.634 1.00 0.00 H new ATOM 305 N CYS A 21 -3.604 4.394 1.063 1.00 0.00 N ATOM 306 CA CYS A 21 -4.546 5.384 1.576 1.00 0.00 C ATOM 307 C CYS A 21 -5.623 4.702 2.386 1.00 0.00 C ATOM 308 O CYS A 21 -5.982 5.148 3.471 1.00 0.00 O ATOM 309 CB CYS A 21 -5.234 6.251 0.479 1.00 0.00 C ATOM 310 SG CYS A 21 -4.488 7.896 0.220 1.00 0.00 S ATOM 0 H CYS A 21 -3.565 4.345 0.045 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.947 6.059 2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.210 5.705 -0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.283 6.382 0.745 1.00 0.00 H new ATOM 315 N SER A 22 -6.135 3.563 1.889 1.00 0.00 N ATOM 316 CA SER A 22 -7.127 2.769 2.568 1.00 0.00 C ATOM 317 C SER A 22 -6.483 1.768 3.508 1.00 0.00 C ATOM 318 O SER A 22 -7.123 0.818 3.956 1.00 0.00 O ATOM 319 CB SER A 22 -8.034 2.053 1.540 1.00 0.00 C ATOM 320 OG SER A 22 -7.260 1.417 0.519 1.00 0.00 O ATOM 0 H SER A 22 -5.854 3.177 0.987 1.00 0.00 H new ATOM 0 HA SER A 22 -7.742 3.437 3.171 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.649 1.311 2.049 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.714 2.774 1.087 1.00 0.00 H new ATOM 0 HG SER A 22 -6.912 0.565 0.855 1.00 0.00 H new ATOM 326 N GLY A 23 -5.200 1.963 3.873 1.00 0.00 N ATOM 327 CA GLY A 23 -4.617 1.266 4.988 1.00 0.00 C ATOM 328 C GLY A 23 -3.875 0.051 4.548 1.00 0.00 C ATOM 329 O GLY A 23 -2.650 0.014 4.617 1.00 0.00 O ATOM 0 H GLY A 23 -4.564 2.603 3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.940 1.933 5.521 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.401 0.980 5.689 1.00 0.00 H new ATOM 333 N ALA A 24 -4.594 -1.004 4.110 1.00 0.00 N ATOM 334 CA ALA A 24 -3.991 -2.314 4.010 1.00 0.00 C ATOM 335 C ALA A 24 -3.382 -2.524 2.662 1.00 0.00 C ATOM 336 O ALA A 24 -3.927 -2.084 1.651 1.00 0.00 O ATOM 337 CB ALA A 24 -4.986 -3.465 4.226 1.00 0.00 C ATOM 0 H ALA A 24 -5.573 -0.959 3.829 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.241 -2.333 4.801 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.465 -4.418 4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.426 -3.384 5.220 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.774 -3.411 3.475 1.00 0.00 H new ATOM 343 N CYS A 25 -2.247 -3.255 2.639 1.00 0.00 N ATOM 344 CA CYS A 25 -1.574 -3.721 1.464 1.00 0.00 C ATOM 345 C CYS A 25 -1.803 -5.194 1.563 1.00 0.00 C ATOM 346 O CYS A 25 -1.634 -5.750 2.646 1.00 0.00 O ATOM 347 CB CYS A 25 -0.042 -3.454 1.510 1.00 0.00 C ATOM 348 SG CYS A 25 0.853 -4.093 0.062 1.00 0.00 S ATOM 0 H CYS A 25 -1.772 -3.537 3.497 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.932 -3.236 0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.129 -2.380 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.370 -3.908 2.411 1.00 0.00 H new ATOM 353 N VAL A 26 -2.214 -5.850 0.464 1.00 0.00 N ATOM 354 CA VAL A 26 -2.436 -7.267 0.404 1.00 0.00 C ATOM 355 C VAL A 26 -1.924 -7.631 -0.978 1.00 0.00 C ATOM 356 O VAL A 26 -2.515 -8.392 -1.742 1.00 0.00 O ATOM 357 CB VAL A 26 -3.906 -7.599 0.701 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.879 -6.879 -0.262 1.00 0.00 C ATOM 359 CG2 VAL A 26 -4.132 -9.124 0.788 1.00 0.00 C ATOM 0 H VAL A 26 -2.400 -5.377 -0.420 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.917 -7.860 1.157 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.142 -7.201 1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.905 -7.147 -0.010 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.752 -5.800 -0.168 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.666 -7.181 -1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.182 -9.325 0.999 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.858 -9.587 -0.160 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.516 -9.538 1.586 1.00 0.00 H new ATOM 369 N GLY A 27 -0.776 -7.025 -1.355 1.00 0.00 N ATOM 370 CA GLY A 27 -0.185 -7.148 -2.668 1.00 0.00 C ATOM 371 C GLY A 27 -0.629 -5.938 -3.418 1.00 0.00 C ATOM 372 O GLY A 27 0.173 -5.090 -3.809 1.00 0.00 O ATOM 0 H GLY A 27 -0.238 -6.428 -0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.902 -7.195 -2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.516 -8.061 -3.164 1.00 0.00 H new ATOM 376 N VAL A 28 -1.957 -5.801 -3.583 1.00 0.00 N ATOM 377 CA VAL A 28 -2.555 -4.566 -4.015 1.00 0.00 C ATOM 378 C VAL A 28 -2.958 -3.872 -2.747 1.00 0.00 C ATOM 379 O VAL A 28 -3.069 -4.502 -1.698 1.00 0.00 O ATOM 380 CB VAL A 28 -3.755 -4.740 -4.941 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.233 -5.255 -6.298 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.819 -5.682 -4.332 1.00 0.00 C ATOM 0 H VAL A 28 -2.627 -6.552 -3.416 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.843 -3.998 -4.614 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.259 -3.784 -5.081 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.070 -5.389 -6.983 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.534 -4.531 -6.717 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.725 -6.209 -6.154 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.657 -5.779 -5.022 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.378 -6.663 -4.156 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.173 -5.269 -3.388 1.00 0.00 H new ATOM 392 N CYS A 29 -3.176 -2.548 -2.799 1.00 0.00 N ATOM 393 CA CYS A 29 -3.715 -1.824 -1.676 1.00 0.00 C ATOM 394 C CYS A 29 -5.190 -2.064 -1.653 1.00 0.00 C ATOM 395 O CYS A 29 -5.842 -1.990 -2.695 1.00 0.00 O ATOM 396 CB CYS A 29 -3.549 -0.303 -1.784 1.00 0.00 C ATOM 397 SG CYS A 29 -1.853 0.271 -1.545 1.00 0.00 S ATOM 0 H CYS A 29 -2.981 -1.971 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.181 -2.172 -0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.896 0.021 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.191 0.175 -1.044 1.00 0.00 H new ATOM 402 N ALA A 30 -5.737 -2.342 -0.458 1.00 0.00 N ATOM 403 CA ALA A 30 -7.130 -2.631 -0.291 1.00 0.00 C ATOM 404 C ALA A 30 -7.447 -2.049 1.046 1.00 0.00 C ATOM 405 O ALA A 30 -6.940 -0.986 1.398 1.00 0.00 O ATOM 406 CB ALA A 30 -7.441 -4.144 -0.317 1.00 0.00 C ATOM 0 H ALA A 30 -5.203 -2.367 0.411 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.726 -2.217 -1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.512 -4.298 -0.186 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.129 -4.563 -1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.902 -4.640 0.490 1.00 0.00 H new ATOM 412 N ASP A 31 -8.274 -2.737 1.839 1.00 0.00 N ATOM 413 CA ASP A 31 -8.589 -2.378 3.179 1.00 0.00 C ATOM 414 C ASP A 31 -8.713 -3.764 3.711 1.00 0.00 C ATOM 415 O ASP A 31 -8.710 -4.717 2.926 1.00 0.00 O ATOM 416 CB ASP A 31 -9.903 -1.562 3.385 1.00 0.00 C ATOM 417 CG ASP A 31 -11.131 -2.200 2.721 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.275 -2.070 1.477 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.940 -2.825 3.460 1.00 0.00 O ATOM 0 H ASP A 31 -8.747 -3.587 1.531 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.869 -1.703 3.642 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.092 -1.456 4.453 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.764 -0.558 2.985 1.00 0.00 H new ATOM 424 N LEU A 32 -8.823 -3.907 5.035 1.00 0.00 N ATOM 425 CA LEU A 32 -9.131 -5.140 5.675 1.00 0.00 C ATOM 426 C LEU A 32 -10.077 -4.501 6.685 1.00 0.00 C ATOM 427 O LEU A 32 -9.928 -3.293 6.927 1.00 0.00 O ATOM 428 CB LEU A 32 -7.960 -5.785 6.454 1.00 0.00 C ATOM 429 CG LEU A 32 -6.814 -6.313 5.561 1.00 0.00 C ATOM 430 CD1 LEU A 32 -5.548 -6.583 6.398 1.00 0.00 C ATOM 431 CD2 LEU A 32 -7.217 -7.542 4.724 1.00 0.00 C ATOM 0 H LEU A 32 -8.693 -3.134 5.687 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.457 -5.943 5.013 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -7.554 -5.050 7.149 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -8.348 -6.610 7.052 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.588 -5.526 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.755 -6.954 5.749 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.224 -5.658 6.876 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.769 -7.328 7.162 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.369 -7.864 4.119 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.517 -8.352 5.388 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.050 -7.280 4.071 1.00 0.00 H new HETATM 443 N NH2 A 33 -11.033 -5.282 7.247 1.00 0.00 N TER 446 NH2 A 33