USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 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 11 SER OG : rot -41:sc= 1.26 USER MOD Set 1.2: A 17 ASN : amide:sc= 4.09 K(o=5.3,f=-4.1!) USER MOD Set 2.1: A 6 HYP OD1 : rot -19:sc= 1.16 USER MOD Set 2.2: A 22 SER OG : rot 78:sc= 2.34 USER MOD Single : A 1 ASP N :NH3+ -171:sc= 1.34 (180deg=1.2) USER MOD Single : A 5 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0174) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -141:sc= 0.0117 (180deg=-0.115) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.129 7.397 -4.214 1.00 0.00 N ATOM 2 CA ASP A 1 2.264 8.879 -4.332 1.00 0.00 C ATOM 3 C ASP A 1 2.500 9.245 -2.909 1.00 0.00 C ATOM 4 O ASP A 1 3.339 8.614 -2.268 1.00 0.00 O ATOM 5 CB ASP A 1 0.984 9.544 -4.915 1.00 0.00 C ATOM 6 CG ASP A 1 0.786 9.105 -6.368 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.678 9.418 -7.201 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.242 8.437 -6.653 1.00 0.00 O ATOM 0 H1 ASP A 1 2.109 6.974 -5.164 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.937 7.016 -3.682 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.246 7.168 -3.714 1.00 0.00 H new ATOM 0 HA ASP A 1 3.045 9.210 -5.016 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.115 9.265 -4.320 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.071 10.629 -4.862 1.00 0.00 H new ATOM 15 N ASP A 2 1.723 10.204 -2.356 1.00 0.00 N ATOM 16 CA ASP A 2 1.777 10.591 -0.959 1.00 0.00 C ATOM 17 C ASP A 2 1.300 9.459 -0.086 1.00 0.00 C ATOM 18 O ASP A 2 1.722 9.312 1.056 1.00 0.00 O ATOM 19 CB ASP A 2 0.887 11.823 -0.668 1.00 0.00 C ATOM 20 CG ASP A 2 1.380 12.996 -1.514 1.00 0.00 C ATOM 21 OD1 ASP A 2 2.520 13.469 -1.266 1.00 0.00 O ATOM 22 OD2 ASP A 2 0.629 13.418 -2.434 1.00 0.00 O ATOM 0 H ASP A 2 1.033 10.730 -2.892 1.00 0.00 H new ATOM 0 HA ASP A 2 2.816 10.839 -0.740 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.154 11.600 -0.901 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.929 12.077 0.391 1.00 0.00 H new ATOM 27 N CYS A 3 0.435 8.595 -0.646 1.00 0.00 N ATOM 28 CA CYS A 3 0.143 7.304 -0.106 1.00 0.00 C ATOM 29 C CYS A 3 0.060 6.531 -1.384 1.00 0.00 C ATOM 30 O CYS A 3 0.104 7.136 -2.463 1.00 0.00 O ATOM 31 CB CYS A 3 -1.164 7.227 0.731 1.00 0.00 C ATOM 32 SG CYS A 3 -2.581 8.140 0.033 1.00 0.00 S ATOM 0 H CYS A 3 -0.078 8.802 -1.503 1.00 0.00 H new ATOM 0 HA CYS A 3 0.871 6.950 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.445 6.180 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.961 7.611 1.731 1.00 0.00 H new ATOM 37 N ILE A 4 -0.014 5.189 -1.315 1.00 0.00 N ATOM 38 CA ILE A 4 -0.169 4.349 -2.470 1.00 0.00 C ATOM 39 C ILE A 4 -1.652 4.147 -2.581 1.00 0.00 C ATOM 40 O ILE A 4 -2.354 3.964 -1.584 1.00 0.00 O ATOM 41 CB ILE A 4 0.626 3.046 -2.422 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.129 3.371 -2.206 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.390 2.223 -3.715 1.00 0.00 C ATOM 44 CD1 ILE A 4 3.056 2.173 -2.447 1.00 0.00 C ATOM 0 H ILE A 4 0.035 4.672 -0.437 1.00 0.00 H new ATOM 0 HA ILE A 4 0.251 4.820 -3.359 1.00 0.00 H new ATOM 0 HB ILE A 4 0.286 2.434 -1.586 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.417 4.183 -2.874 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.272 3.731 -1.187 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.963 1.297 -3.667 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.670 1.989 -3.809 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.711 2.804 -4.580 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.090 2.473 -2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.795 1.367 -1.761 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.942 1.826 -3.474 1.00 0.00 H new ATOM 56 N LYS A 5 -2.135 4.247 -3.834 1.00 0.00 N ATOM 57 CA LYS A 5 -3.505 4.376 -4.242 1.00 0.00 C ATOM 58 C LYS A 5 -4.211 3.075 -3.970 1.00 0.00 C ATOM 59 O LYS A 5 -3.574 2.032 -4.118 1.00 0.00 O ATOM 60 CB LYS A 5 -3.536 4.667 -5.770 1.00 0.00 C ATOM 61 CG LYS A 5 -4.919 4.854 -6.417 1.00 0.00 C ATOM 62 CD LYS A 5 -4.881 5.032 -7.948 1.00 0.00 C ATOM 63 CE LYS A 5 -4.342 3.822 -8.737 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.128 2.586 -8.471 1.00 0.00 N ATOM 0 H LYS A 5 -1.506 4.236 -4.637 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.995 5.183 -3.698 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.951 5.568 -5.955 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.031 3.848 -6.281 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.539 3.990 -6.178 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.401 5.725 -5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.890 5.253 -8.297 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.266 5.901 -8.181 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.367 4.045 -9.804 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.299 3.652 -8.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.775 1.814 -9.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.028 2.320 -7.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.131 2.760 -8.685 1.00 0.00 H new HETATM 78 N HYP A 6 -5.497 3.084 -3.608 1.00 0.00 N HETATM 79 CA HYP A 6 -6.201 1.817 -3.424 1.00 0.00 C HETATM 80 C HYP A 6 -6.292 1.088 -4.734 1.00 0.00 C HETATM 81 O HYP A 6 -6.623 1.732 -5.730 1.00 0.00 O HETATM 82 CB HYP A 6 -7.614 2.193 -2.935 1.00 0.00 C HETATM 83 CG HYP A 6 -7.458 3.598 -2.399 1.00 0.00 C HETATM 84 CD HYP A 6 -6.409 4.191 -3.316 1.00 0.00 C HETATM 85 OD1 HYP A 6 -6.795 3.558 -1.162 1.00 0.00 O HETATM 0 HD23 HYP A 6 -5.886 5.018 -2.836 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -6.858 4.584 -4.228 1.00 0.00 H new HETATM 0 HG HYP A 6 -8.418 4.110 -2.328 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -6.856 2.655 -0.787 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -8.340 2.155 -3.747 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -7.964 1.508 -2.162 1.00 0.00 H new HETATM 0 HA HYP A 6 -5.686 1.167 -2.716 1.00 0.00 H new ATOM 93 N TYR A 7 -5.985 -0.227 -4.751 1.00 0.00 N ATOM 94 CA TYR A 7 -5.957 -1.074 -5.916 1.00 0.00 C ATOM 95 C TYR A 7 -4.814 -0.711 -6.828 1.00 0.00 C ATOM 96 O TYR A 7 -4.883 -0.918 -8.036 1.00 0.00 O ATOM 97 CB TYR A 7 -7.296 -1.180 -6.695 1.00 0.00 C ATOM 98 CG TYR A 7 -8.412 -1.533 -5.742 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.532 -2.835 -5.223 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.324 -0.551 -5.322 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.541 -3.147 -4.301 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.332 -0.855 -4.401 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.443 -2.152 -3.888 1.00 0.00 C ATOM 104 OH TYR A 7 -11.467 -2.438 -2.957 1.00 0.00 O ATOM 0 H TYR A 7 -5.741 -0.732 -3.899 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.795 -2.077 -5.522 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.515 -0.235 -7.192 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.216 -1.939 -7.474 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.840 -3.602 -5.538 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.246 0.452 -5.715 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.625 -4.150 -3.909 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.025 -0.089 -4.086 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.993 -1.628 -2.790 1.00 0.00 H new ATOM 114 N GLY A 8 -3.711 -0.188 -6.253 1.00 0.00 N ATOM 115 CA GLY A 8 -2.446 -0.031 -6.923 1.00 0.00 C ATOM 116 C GLY A 8 -1.554 -0.940 -6.148 1.00 0.00 C ATOM 117 O GLY A 8 -1.895 -1.299 -5.021 1.00 0.00 O ATOM 0 H GLY A 8 -3.697 0.138 -5.287 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.505 -0.318 -7.973 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.097 1.001 -6.894 1.00 0.00 H new ATOM 121 N PHE A 9 -0.405 -1.355 -6.731 1.00 0.00 N ATOM 122 CA PHE A 9 0.395 -2.460 -6.238 1.00 0.00 C ATOM 123 C PHE A 9 1.154 -2.084 -4.996 1.00 0.00 C ATOM 124 O PHE A 9 1.541 -0.929 -4.821 1.00 0.00 O ATOM 125 CB PHE A 9 1.447 -2.959 -7.262 1.00 0.00 C ATOM 126 CG PHE A 9 0.772 -3.389 -8.537 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.028 -4.544 -8.551 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.927 -2.655 -9.727 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.675 -4.948 -9.726 1.00 0.00 C ATOM 130 CE2 PHE A 9 0.281 -3.060 -10.903 1.00 0.00 C ATOM 131 CZ PHE A 9 -0.520 -4.207 -10.903 1.00 0.00 C ATOM 0 H PHE A 9 -0.018 -0.915 -7.566 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.329 -3.250 -6.039 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.165 -2.166 -7.472 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.008 -3.793 -6.840 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.145 -5.125 -7.648 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.549 -1.772 -9.734 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.294 -5.833 -9.724 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.402 -2.486 -11.810 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.018 -4.520 -11.809 1.00 0.00 H new ATOM 141 N CYS A 10 1.413 -3.066 -4.106 1.00 0.00 N ATOM 142 CA CYS A 10 2.295 -2.878 -2.988 1.00 0.00 C ATOM 143 C CYS A 10 2.602 -4.318 -2.690 1.00 0.00 C ATOM 144 O CYS A 10 2.212 -5.169 -3.487 1.00 0.00 O ATOM 145 CB CYS A 10 1.733 -2.052 -1.787 1.00 0.00 C ATOM 146 SG CYS A 10 0.301 -2.768 -0.932 1.00 0.00 S ATOM 0 H CYS A 10 1.007 -4.000 -4.162 1.00 0.00 H new ATOM 0 HA CYS A 10 3.159 -2.248 -3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.534 -1.914 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.457 -1.062 -2.150 1.00 0.00 H new ATOM 151 N SER A 11 3.321 -4.634 -1.593 1.00 0.00 N ATOM 152 CA SER A 11 3.752 -5.984 -1.308 1.00 0.00 C ATOM 153 C SER A 11 3.198 -6.409 0.027 1.00 0.00 C ATOM 154 O SER A 11 2.205 -7.126 0.106 1.00 0.00 O ATOM 155 CB SER A 11 5.299 -6.122 -1.376 1.00 0.00 C ATOM 156 OG SER A 11 5.987 -5.117 -0.631 1.00 0.00 O ATOM 0 H SER A 11 3.609 -3.950 -0.893 1.00 0.00 H new ATOM 0 HA SER A 11 3.361 -6.653 -2.075 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.586 -7.104 -1.000 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.616 -6.074 -2.418 1.00 0.00 H new ATOM 0 HG SER A 11 5.548 -4.251 -0.766 1.00 0.00 H new ATOM 162 N LEU A 12 3.840 -5.982 1.125 1.00 0.00 N ATOM 163 CA LEU A 12 3.371 -6.150 2.466 1.00 0.00 C ATOM 164 C LEU A 12 3.990 -4.931 3.059 1.00 0.00 C ATOM 165 O LEU A 12 4.899 -4.402 2.416 1.00 0.00 O ATOM 166 CB LEU A 12 3.949 -7.382 3.217 1.00 0.00 C ATOM 167 CG LEU A 12 3.378 -8.748 2.771 1.00 0.00 C ATOM 168 CD1 LEU A 12 4.164 -9.905 3.420 1.00 0.00 C ATOM 169 CD2 LEU A 12 1.868 -8.878 3.056 1.00 0.00 C ATOM 0 H LEU A 12 4.734 -5.493 1.077 1.00 0.00 H new ATOM 0 HA LEU A 12 2.291 -6.288 2.521 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.031 -7.396 3.082 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.763 -7.258 4.284 1.00 0.00 H new ATOM 0 HG LEU A 12 3.499 -8.807 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.746 -10.857 3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.211 -9.846 3.121 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.092 -9.830 4.505 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.518 -9.855 2.724 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.689 -8.773 4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.328 -8.098 2.520 1.00 0.00 H new ATOM 181 N PRO A 13 3.595 -4.437 4.224 1.00 0.00 N ATOM 182 CA PRO A 13 4.231 -3.289 4.846 1.00 0.00 C ATOM 183 C PRO A 13 5.667 -3.567 5.224 1.00 0.00 C ATOM 184 O PRO A 13 5.913 -4.370 6.122 1.00 0.00 O ATOM 185 CB PRO A 13 3.374 -3.007 6.090 1.00 0.00 C ATOM 186 CG PRO A 13 1.981 -3.505 5.696 1.00 0.00 C ATOM 187 CD PRO A 13 2.301 -4.738 4.846 1.00 0.00 C ATOM 0 HA PRO A 13 4.279 -2.438 4.167 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.754 -3.534 6.965 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.364 -1.945 6.336 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.378 -3.758 6.568 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.426 -2.755 5.132 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.356 -5.638 5.459 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.531 -4.911 4.094 1.00 0.00 H new ATOM 195 N ILE A 14 6.623 -2.903 4.546 1.00 0.00 N ATOM 196 CA ILE A 14 8.019 -2.987 4.815 1.00 0.00 C ATOM 197 C ILE A 14 8.415 -1.733 4.096 1.00 0.00 C ATOM 198 O ILE A 14 7.613 -1.222 3.298 1.00 0.00 O ATOM 199 CB ILE A 14 8.692 -4.260 4.286 1.00 0.00 C ATOM 200 CG1 ILE A 14 10.178 -4.373 4.712 1.00 0.00 C ATOM 201 CG2 ILE A 14 8.481 -4.430 2.763 1.00 0.00 C ATOM 202 CD1 ILE A 14 10.771 -5.758 4.438 1.00 0.00 C ATOM 0 H ILE A 14 6.406 -2.276 3.771 1.00 0.00 H new ATOM 0 HA ILE A 14 8.306 -3.055 5.864 1.00 0.00 H new ATOM 0 HB ILE A 14 8.192 -5.104 4.762 1.00 0.00 H new ATOM 0 HG12 ILE A 14 10.762 -3.621 4.180 1.00 0.00 H new ATOM 0 HG13 ILE A 14 10.264 -4.150 5.775 1.00 0.00 H new ATOM 0 HG21 ILE A 14 8.973 -5.343 2.427 1.00 0.00 H new ATOM 0 HG22 ILE A 14 7.414 -4.492 2.548 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.907 -3.575 2.239 1.00 0.00 H new ATOM 0 HD11 ILE A 14 11.813 -5.777 4.757 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.209 -6.510 4.991 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.714 -5.974 3.371 1.00 0.00 H new ATOM 214 N LEU A 15 9.617 -1.182 4.389 1.00 0.00 N ATOM 215 CA LEU A 15 10.111 0.088 3.896 1.00 0.00 C ATOM 216 C LEU A 15 9.085 1.152 4.180 1.00 0.00 C ATOM 217 O LEU A 15 8.685 1.330 5.328 1.00 0.00 O ATOM 218 CB LEU A 15 10.555 0.081 2.406 1.00 0.00 C ATOM 219 CG LEU A 15 11.659 -0.947 2.055 1.00 0.00 C ATOM 220 CD1 LEU A 15 11.910 -0.963 0.534 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.980 -0.705 2.814 1.00 0.00 C ATOM 0 H LEU A 15 10.285 -1.646 5.005 1.00 0.00 H new ATOM 0 HA LEU A 15 11.034 0.306 4.434 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.683 -0.119 1.784 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.911 1.077 2.144 1.00 0.00 H new ATOM 0 HG LEU A 15 11.291 -1.921 2.377 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.688 -1.690 0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.991 -1.237 0.016 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.229 0.027 0.207 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.711 -1.459 2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.364 0.285 2.570 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.800 -0.770 3.887 1.00 0.00 H new ATOM 233 N LYS A 16 8.593 1.836 3.130 1.00 0.00 N ATOM 234 CA LYS A 16 7.463 2.713 3.238 1.00 0.00 C ATOM 235 C LYS A 16 6.638 2.417 2.022 1.00 0.00 C ATOM 236 O LYS A 16 6.178 3.335 1.349 1.00 0.00 O ATOM 237 CB LYS A 16 7.847 4.220 3.244 1.00 0.00 C ATOM 238 CG LYS A 16 8.679 4.652 4.468 1.00 0.00 C ATOM 239 CD LYS A 16 7.915 4.570 5.804 1.00 0.00 C ATOM 240 CE LYS A 16 8.780 4.869 7.038 1.00 0.00 C ATOM 241 NZ LYS A 16 9.859 3.857 7.199 1.00 0.00 N ATOM 0 H LYS A 16 8.985 1.780 2.190 1.00 0.00 H new ATOM 0 HA LYS A 16 6.945 2.542 4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.410 4.444 2.338 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.935 4.816 3.209 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.568 4.024 4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.021 5.676 4.319 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.082 5.273 5.778 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.488 3.572 5.906 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.220 5.862 6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.153 4.881 7.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.980 3.636 8.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.602 2.991 6.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.750 4.235 6.818 1.00 0.00 H new ATOM 255 N ASN A 17 6.424 1.111 1.699 1.00 0.00 N ATOM 256 CA ASN A 17 5.547 0.754 0.589 1.00 0.00 C ATOM 257 C ASN A 17 4.153 0.582 1.121 1.00 0.00 C ATOM 258 O ASN A 17 3.180 0.960 0.473 1.00 0.00 O ATOM 259 CB ASN A 17 5.990 -0.428 -0.346 1.00 0.00 C ATOM 260 CG ASN A 17 5.607 -1.853 0.087 1.00 0.00 C ATOM 261 OD1 ASN A 17 4.917 -2.580 -0.641 1.00 0.00 O ATOM 262 ND2 ASN A 17 6.079 -2.278 1.286 1.00 0.00 N ATOM 0 H ASN A 17 6.842 0.319 2.187 1.00 0.00 H new ATOM 0 HA ASN A 17 5.607 1.589 -0.109 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.568 -0.251 -1.335 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.074 -0.387 -0.450 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.868 -3.221 1.612 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.645 -1.654 1.862 1.00 0.00 H new ATOM 269 N GLY A 18 4.001 0.047 2.356 1.00 0.00 N ATOM 270 CA GLY A 18 2.702 -0.124 2.969 1.00 0.00 C ATOM 271 C GLY A 18 2.241 1.158 3.594 1.00 0.00 C ATOM 272 O GLY A 18 2.007 1.226 4.800 1.00 0.00 O ATOM 0 H GLY A 18 4.779 -0.269 2.934 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.980 -0.450 2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.751 -0.907 3.726 1.00 0.00 H new ATOM 276 N LEU A 19 2.095 2.205 2.762 1.00 0.00 N ATOM 277 CA LEU A 19 1.444 3.437 3.100 1.00 0.00 C ATOM 278 C LEU A 19 0.324 3.451 2.117 1.00 0.00 C ATOM 279 O LEU A 19 0.348 4.190 1.137 1.00 0.00 O ATOM 280 CB LEU A 19 2.299 4.708 2.863 1.00 0.00 C ATOM 281 CG LEU A 19 3.545 4.848 3.769 1.00 0.00 C ATOM 282 CD1 LEU A 19 4.326 6.124 3.398 1.00 0.00 C ATOM 283 CD2 LEU A 19 3.205 4.823 5.273 1.00 0.00 C ATOM 0 H LEU A 19 2.448 2.193 1.805 1.00 0.00 H new ATOM 0 HA LEU A 19 1.187 3.467 4.159 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.624 4.718 1.823 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.666 5.583 3.007 1.00 0.00 H new ATOM 0 HG LEU A 19 4.173 3.976 3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.202 6.215 4.041 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.644 6.066 2.357 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.685 6.995 3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.121 4.925 5.855 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.532 5.648 5.508 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.721 3.878 5.521 1.00 0.00 H new ATOM 295 N CYS A 20 -0.687 2.594 2.322 1.00 0.00 N ATOM 296 CA CYS A 20 -1.812 2.522 1.427 1.00 0.00 C ATOM 297 C CYS A 20 -2.824 3.482 1.936 1.00 0.00 C ATOM 298 O CYS A 20 -3.048 3.545 3.141 1.00 0.00 O ATOM 299 CB CYS A 20 -2.456 1.132 1.406 1.00 0.00 C ATOM 300 SG CYS A 20 -1.401 -0.042 0.528 1.00 0.00 S ATOM 0 H CYS A 20 -0.733 1.946 3.108 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.471 2.746 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.623 0.787 2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.432 1.184 0.923 1.00 0.00 H new ATOM 305 N CYS A 21 -3.479 4.246 1.030 1.00 0.00 N ATOM 306 CA CYS A 21 -4.356 5.333 1.427 1.00 0.00 C ATOM 307 C CYS A 21 -5.534 4.818 2.218 1.00 0.00 C ATOM 308 O CYS A 21 -5.974 5.436 3.183 1.00 0.00 O ATOM 309 CB CYS A 21 -4.917 6.169 0.243 1.00 0.00 C ATOM 310 SG CYS A 21 -3.670 6.745 -0.957 1.00 0.00 S ATOM 0 H CYS A 21 -3.405 4.116 0.021 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.722 5.984 2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.658 5.569 -0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.439 7.037 0.646 1.00 0.00 H new ATOM 315 N SER A 22 -6.060 3.639 1.829 1.00 0.00 N ATOM 316 CA SER A 22 -7.170 2.982 2.475 1.00 0.00 C ATOM 317 C SER A 22 -6.707 2.040 3.563 1.00 0.00 C ATOM 318 O SER A 22 -7.516 1.312 4.135 1.00 0.00 O ATOM 319 CB SER A 22 -8.018 2.196 1.446 1.00 0.00 C ATOM 320 OG SER A 22 -7.182 1.519 0.504 1.00 0.00 O ATOM 0 H SER A 22 -5.699 3.117 1.030 1.00 0.00 H new ATOM 0 HA SER A 22 -7.780 3.763 2.929 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.647 1.473 1.965 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.685 2.880 0.921 1.00 0.00 H new ATOM 0 HG SER A 22 -6.816 0.708 0.915 1.00 0.00 H new ATOM 326 N GLY A 23 -5.399 2.029 3.897 1.00 0.00 N ATOM 327 CA GLY A 23 -4.916 1.316 5.054 1.00 0.00 C ATOM 328 C GLY A 23 -4.231 0.046 4.668 1.00 0.00 C ATOM 329 O GLY A 23 -3.018 -0.076 4.827 1.00 0.00 O ATOM 0 H GLY A 23 -4.673 2.513 3.368 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.225 1.949 5.610 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.750 1.093 5.720 1.00 0.00 H new ATOM 333 N ALA A 24 -4.985 -0.964 4.178 1.00 0.00 N ATOM 334 CA ALA A 24 -4.433 -2.298 4.047 1.00 0.00 C ATOM 335 C ALA A 24 -3.616 -2.421 2.794 1.00 0.00 C ATOM 336 O ALA A 24 -3.953 -1.831 1.767 1.00 0.00 O ATOM 337 CB ALA A 24 -5.493 -3.413 4.010 1.00 0.00 C ATOM 0 H ALA A 24 -5.955 -0.868 3.877 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.823 -2.430 4.940 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.000 -4.380 3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.073 -3.394 4.933 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.157 -3.255 3.160 1.00 0.00 H new ATOM 343 N CYS A 25 -2.530 -3.219 2.866 1.00 0.00 N ATOM 344 CA CYS A 25 -1.622 -3.477 1.790 1.00 0.00 C ATOM 345 C CYS A 25 -1.587 -4.966 1.787 1.00 0.00 C ATOM 346 O CYS A 25 -1.388 -5.554 2.848 1.00 0.00 O ATOM 347 CB CYS A 25 -0.183 -2.951 2.079 1.00 0.00 C ATOM 348 SG CYS A 25 1.074 -3.407 0.835 1.00 0.00 S ATOM 0 H CYS A 25 -2.274 -3.710 3.723 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.932 -2.998 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.219 -1.864 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.136 -3.328 3.051 1.00 0.00 H new ATOM 353 N VAL A 26 -1.787 -5.590 0.612 1.00 0.00 N ATOM 354 CA VAL A 26 -1.503 -6.973 0.332 1.00 0.00 C ATOM 355 C VAL A 26 -0.788 -6.774 -0.986 1.00 0.00 C ATOM 356 O VAL A 26 -0.053 -5.804 -1.116 1.00 0.00 O ATOM 357 CB VAL A 26 -2.757 -7.860 0.348 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.869 -7.355 -0.605 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.406 -9.361 0.203 1.00 0.00 C ATOM 0 H VAL A 26 -2.171 -5.101 -0.197 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.914 -7.534 1.058 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.205 -7.769 1.338 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.728 -8.024 -0.548 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.171 -6.350 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.491 -7.336 -1.627 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.322 -9.952 0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.886 -9.523 -0.741 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.763 -9.666 1.029 1.00 0.00 H new ATOM 369 N GLY A 27 -0.986 -7.582 -2.047 1.00 0.00 N ATOM 370 CA GLY A 27 -0.280 -7.387 -3.306 1.00 0.00 C ATOM 371 C GLY A 27 -0.755 -6.162 -4.045 1.00 0.00 C ATOM 372 O GLY A 27 -0.213 -5.772 -5.079 1.00 0.00 O ATOM 0 H GLY A 27 -1.631 -8.372 -2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.789 -7.299 -3.111 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.418 -8.265 -3.937 1.00 0.00 H new ATOM 376 N VAL A 28 -1.791 -5.505 -3.508 1.00 0.00 N ATOM 377 CA VAL A 28 -2.324 -4.278 -3.984 1.00 0.00 C ATOM 378 C VAL A 28 -2.690 -3.666 -2.676 1.00 0.00 C ATOM 379 O VAL A 28 -2.766 -4.374 -1.671 1.00 0.00 O ATOM 380 CB VAL A 28 -3.557 -4.392 -4.880 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.104 -4.748 -6.312 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.567 -5.418 -4.315 1.00 0.00 C ATOM 0 H VAL A 28 -2.287 -5.856 -2.688 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.630 -3.737 -4.627 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.079 -3.435 -4.908 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.977 -4.832 -6.959 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.445 -3.966 -6.690 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.570 -5.698 -6.299 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.433 -5.477 -4.974 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.093 -6.397 -4.250 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.888 -5.104 -3.322 1.00 0.00 H new ATOM 392 N CYS A 29 -2.934 -2.347 -2.675 1.00 0.00 N ATOM 393 CA CYS A 29 -3.539 -1.656 -1.570 1.00 0.00 C ATOM 394 C CYS A 29 -5.008 -1.943 -1.622 1.00 0.00 C ATOM 395 O CYS A 29 -5.587 -1.989 -2.707 1.00 0.00 O ATOM 396 CB CYS A 29 -3.389 -0.131 -1.686 1.00 0.00 C ATOM 397 SG CYS A 29 -1.698 0.443 -1.409 1.00 0.00 S ATOM 0 H CYS A 29 -2.707 -1.739 -3.461 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.056 -1.990 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.715 0.185 -2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.051 0.348 -0.965 1.00 0.00 H new ATOM 402 N ALA A 30 -5.648 -2.145 -0.458 1.00 0.00 N ATOM 403 CA ALA A 30 -7.036 -2.509 -0.424 1.00 0.00 C ATOM 404 C ALA A 30 -7.526 -1.961 0.877 1.00 0.00 C ATOM 405 O ALA A 30 -7.051 -0.923 1.339 1.00 0.00 O ATOM 406 CB ALA A 30 -7.257 -4.037 -0.497 1.00 0.00 C ATOM 0 H ALA A 30 -5.210 -2.058 0.459 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.571 -2.112 -1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.325 -4.252 -0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.835 -4.422 -1.425 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.767 -4.516 0.350 1.00 0.00 H new ATOM 412 N ASP A 31 -8.473 -2.655 1.519 1.00 0.00 N ATOM 413 CA ASP A 31 -8.938 -2.342 2.829 1.00 0.00 C ATOM 414 C ASP A 31 -9.097 -3.745 3.305 1.00 0.00 C ATOM 415 O ASP A 31 -9.074 -4.666 2.482 1.00 0.00 O ATOM 416 CB ASP A 31 -10.253 -1.512 2.910 1.00 0.00 C ATOM 417 CG ASP A 31 -11.362 -2.023 1.979 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.921 -3.116 2.259 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.672 -1.314 0.984 1.00 0.00 O ATOM 0 H ASP A 31 -8.935 -3.468 1.110 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.284 -1.685 3.402 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.618 -1.525 3.937 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.033 -0.473 2.663 1.00 0.00 H new ATOM 424 N LEU A 32 -9.224 -3.935 4.623 1.00 0.00 N ATOM 425 CA LEU A 32 -9.499 -5.186 5.248 1.00 0.00 C ATOM 426 C LEU A 32 -10.243 -4.570 6.434 1.00 0.00 C ATOM 427 O LEU A 32 -10.132 -3.346 6.608 1.00 0.00 O ATOM 428 CB LEU A 32 -8.260 -5.954 5.787 1.00 0.00 C ATOM 429 CG LEU A 32 -7.354 -6.571 4.694 1.00 0.00 C ATOM 430 CD1 LEU A 32 -6.019 -7.079 5.276 1.00 0.00 C ATOM 431 CD2 LEU A 32 -8.068 -7.681 3.900 1.00 0.00 C ATOM 0 H LEU A 32 -9.129 -3.172 5.293 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.973 -5.927 4.604 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -7.663 -5.272 6.393 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -8.603 -6.750 6.448 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.128 -5.767 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.412 -7.505 4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.483 -6.249 5.736 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.217 -7.843 6.027 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.391 -8.082 3.146 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -8.368 -8.479 4.579 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.951 -7.269 3.412 1.00 0.00 H new HETATM 443 N NH2 A 33 -10.980 -5.392 7.223 1.00 0.00 N TER 446 NH2 A 33