USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 228 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 17 THR OG1 : rot 180:sc= 0.0121 USER MOD Set 1.2: A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 169:sc= 1.06 (180deg=0.857) USER MOD Single : A 2 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0192) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0511 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= 1.76 (180deg=1.52) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 86:sc= 1.23 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0331 USER MOD Single : A 30 LYS NZ :NH3+ 151:sc= 2.14 (180deg=1.38) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.107 -2.416 0.020 1.00 3.78 N ATOM 2 CA MET A 1 -16.127 -3.561 -0.922 1.00 3.25 C ATOM 3 C MET A 1 -14.922 -3.517 -1.856 1.00 2.73 C ATOM 4 O MET A 1 -14.313 -4.547 -2.144 1.00 3.14 O ATOM 5 CB MET A 1 -17.421 -3.572 -1.739 1.00 3.63 C ATOM 6 CG MET A 1 -18.661 -3.928 -0.931 1.00 4.20 C ATOM 7 SD MET A 1 -19.077 -2.693 0.317 1.00 4.97 S ATOM 8 CE MET A 1 -20.508 -3.457 1.081 1.00 5.49 C ATOM 0 H1 MET A 1 -17.019 -2.359 0.516 1.00 3.78 H new ATOM 0 H2 MET A 1 -15.344 -2.550 0.713 1.00 3.78 H new ATOM 0 H3 MET A 1 -15.944 -1.535 -0.508 1.00 3.78 H new ATOM 0 HA MET A 1 -16.079 -4.477 -0.333 1.00 3.25 H new ATOM 0 HB2 MET A 1 -17.563 -2.589 -2.189 1.00 3.63 H new ATOM 0 HB3 MET A 1 -17.316 -4.285 -2.557 1.00 3.63 H new ATOM 0 HG2 MET A 1 -19.506 -4.049 -1.609 1.00 4.20 H new ATOM 0 HG3 MET A 1 -18.504 -4.890 -0.443 1.00 4.20 H new ATOM 0 HE1 MET A 1 -20.883 -2.813 1.876 1.00 5.49 H new ATOM 0 HE2 MET A 1 -21.287 -3.601 0.332 1.00 5.49 H new ATOM 0 HE3 MET A 1 -20.225 -4.423 1.500 1.00 5.49 H new ATOM 20 N LYS A 2 -14.589 -2.326 -2.338 1.00 2.21 N ATOM 21 CA LYS A 2 -13.397 -2.127 -3.151 1.00 1.86 C ATOM 22 C LYS A 2 -12.311 -1.439 -2.333 1.00 1.38 C ATOM 23 O LYS A 2 -12.272 -0.211 -2.249 1.00 1.35 O ATOM 24 CB LYS A 2 -13.718 -1.286 -4.389 1.00 2.27 C ATOM 25 CG LYS A 2 -14.384 -2.066 -5.511 1.00 2.83 C ATOM 26 CD LYS A 2 -13.488 -3.189 -6.009 1.00 3.25 C ATOM 27 CE LYS A 2 -13.887 -3.658 -7.400 1.00 3.86 C ATOM 28 NZ LYS A 2 -15.283 -4.169 -7.457 1.00 4.28 N ATOM 0 H LYS A 2 -15.133 -1.478 -2.178 1.00 2.21 H new ATOM 0 HA LYS A 2 -13.040 -3.105 -3.475 1.00 1.86 H new ATOM 0 HB2 LYS A 2 -14.369 -0.462 -4.097 1.00 2.27 H new ATOM 0 HB3 LYS A 2 -12.795 -0.845 -4.765 1.00 2.27 H new ATOM 0 HG2 LYS A 2 -15.328 -2.480 -5.158 1.00 2.83 H new ATOM 0 HG3 LYS A 2 -14.619 -1.393 -6.335 1.00 2.83 H new ATOM 0 HD2 LYS A 2 -12.453 -2.848 -6.024 1.00 3.25 H new ATOM 0 HD3 LYS A 2 -13.537 -4.028 -5.315 1.00 3.25 H new ATOM 0 HE2 LYS A 2 -13.778 -2.832 -8.102 1.00 3.86 H new ATOM 0 HE3 LYS A 2 -13.204 -4.443 -7.724 1.00 3.86 H new ATOM 0 HZ1 LYS A 2 -15.479 -4.537 -8.410 1.00 4.28 H new ATOM 0 HZ2 LYS A 2 -15.402 -4.931 -6.760 1.00 4.28 H new ATOM 0 HZ3 LYS A 2 -15.945 -3.396 -7.242 1.00 4.28 H new ATOM 42 N PRO A 3 -11.431 -2.220 -1.696 1.00 1.16 N ATOM 43 CA PRO A 3 -10.344 -1.702 -0.896 1.00 0.81 C ATOM 44 C PRO A 3 -9.077 -1.520 -1.723 1.00 0.60 C ATOM 45 O PRO A 3 -8.917 -2.128 -2.785 1.00 0.79 O ATOM 46 CB PRO A 3 -10.139 -2.795 0.161 1.00 0.99 C ATOM 47 CG PRO A 3 -10.891 -4.001 -0.330 1.00 1.35 C ATOM 48 CD PRO A 3 -11.387 -3.677 -1.713 1.00 1.44 C ATOM 0 HA PRO A 3 -10.564 -0.721 -0.476 1.00 0.81 H new ATOM 0 HB2 PRO A 3 -9.080 -3.021 0.286 1.00 0.99 H new ATOM 0 HB3 PRO A 3 -10.513 -2.472 1.132 1.00 0.99 H new ATOM 0 HG2 PRO A 3 -10.244 -4.878 -0.348 1.00 1.35 H new ATOM 0 HG3 PRO A 3 -11.724 -4.233 0.334 1.00 1.35 H new ATOM 0 HD2 PRO A 3 -10.715 -4.054 -2.484 1.00 1.44 H new ATOM 0 HD3 PRO A 3 -12.368 -4.111 -1.905 1.00 1.44 H new ATOM 56 N TYR A 4 -8.175 -0.698 -1.231 1.00 0.41 N ATOM 57 CA TYR A 4 -6.903 -0.479 -1.893 1.00 0.44 C ATOM 58 C TYR A 4 -5.825 -1.285 -1.186 1.00 0.41 C ATOM 59 O TYR A 4 -5.122 -0.785 -0.311 1.00 0.53 O ATOM 60 CB TYR A 4 -6.556 1.011 -1.913 1.00 0.59 C ATOM 61 CG TYR A 4 -7.598 1.851 -2.624 1.00 0.64 C ATOM 62 CD1 TYR A 4 -7.514 2.089 -3.989 1.00 0.96 C ATOM 63 CD2 TYR A 4 -8.662 2.415 -1.927 1.00 0.59 C ATOM 64 CE1 TYR A 4 -8.454 2.865 -4.638 1.00 1.06 C ATOM 65 CE2 TYR A 4 -9.604 3.193 -2.571 1.00 0.69 C ATOM 66 CZ TYR A 4 -9.527 3.371 -3.931 1.00 0.86 C ATOM 67 OH TYR A 4 -10.435 4.188 -4.574 1.00 1.00 O ATOM 0 H TYR A 4 -8.299 -0.166 -0.369 1.00 0.41 H new ATOM 0 HA TYR A 4 -6.970 -0.813 -2.928 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.447 1.367 -0.889 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.591 1.147 -2.402 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -6.699 1.660 -4.553 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -8.753 2.242 -0.865 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -8.351 3.075 -5.692 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -10.398 3.660 -2.007 1.00 0.69 H new ATOM 0 HH TYR A 4 -11.133 4.462 -3.943 1.00 1.00 H new ATOM 77 N GLN A 5 -5.730 -2.553 -1.551 1.00 0.35 N ATOM 78 CA GLN A 5 -4.786 -3.468 -0.931 1.00 0.35 C ATOM 79 C GLN A 5 -3.361 -3.152 -1.365 1.00 0.33 C ATOM 80 O GLN A 5 -3.143 -2.495 -2.382 1.00 0.47 O ATOM 81 CB GLN A 5 -5.138 -4.913 -1.297 1.00 0.46 C ATOM 82 CG GLN A 5 -5.245 -5.155 -2.792 1.00 1.38 C ATOM 83 CD GLN A 5 -5.539 -6.603 -3.120 1.00 1.75 C ATOM 84 OE1 GLN A 5 -6.698 -7.015 -3.188 1.00 2.31 O ATOM 85 NE2 GLN A 5 -4.492 -7.383 -3.339 1.00 2.27 N ATOM 0 H GLN A 5 -6.302 -2.976 -2.282 1.00 0.35 H new ATOM 0 HA GLN A 5 -4.850 -3.347 0.150 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -4.380 -5.578 -0.884 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -6.085 -5.177 -0.826 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -6.033 -4.524 -3.204 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -4.313 -4.858 -3.274 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -3.549 -7.001 -3.272 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -4.629 -8.366 -3.574 1.00 2.27 H new ATOM 94 N CYS A 6 -2.391 -3.612 -0.591 1.00 0.26 N ATOM 95 CA CYS A 6 -1.002 -3.403 -0.931 1.00 0.31 C ATOM 96 C CYS A 6 -0.588 -4.478 -1.922 1.00 0.35 C ATOM 97 O CYS A 6 -0.787 -5.666 -1.660 1.00 0.35 O ATOM 98 CB CYS A 6 -0.194 -3.523 0.335 1.00 0.29 C ATOM 99 SG CYS A 6 1.474 -2.847 0.306 1.00 0.45 S ATOM 0 H CYS A 6 -2.544 -4.131 0.274 1.00 0.26 H new ATOM 0 HA CYS A 6 -0.841 -2.421 -1.377 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.745 -3.031 1.137 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.127 -4.579 0.596 1.00 0.29 H new ATOM 104 N ASP A 7 -0.001 -4.071 -3.031 1.00 0.49 N ATOM 105 CA ASP A 7 0.280 -4.983 -4.137 1.00 0.62 C ATOM 106 C ASP A 7 1.324 -6.051 -3.779 1.00 0.58 C ATOM 107 O ASP A 7 1.576 -6.959 -4.568 1.00 0.75 O ATOM 108 CB ASP A 7 0.731 -4.183 -5.360 1.00 0.84 C ATOM 109 CG ASP A 7 -0.381 -3.308 -5.914 1.00 1.60 C ATOM 110 OD1 ASP A 7 -1.177 -3.805 -6.739 1.00 1.86 O ATOM 111 OD2 ASP A 7 -0.472 -2.123 -5.519 1.00 2.46 O ATOM 0 H ASP A 7 0.295 -3.109 -3.196 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.643 -5.517 -4.362 1.00 0.62 H new ATOM 0 HB2 ASP A 7 1.582 -3.558 -5.090 1.00 0.84 H new ATOM 0 HB3 ASP A 7 1.072 -4.869 -6.135 1.00 0.84 H new ATOM 116 N TYR A 8 1.930 -5.952 -2.597 1.00 0.45 N ATOM 117 CA TYR A 8 2.898 -6.957 -2.168 1.00 0.53 C ATOM 118 C TYR A 8 2.337 -7.754 -1.003 1.00 0.55 C ATOM 119 O TYR A 8 2.856 -8.807 -0.641 1.00 0.74 O ATOM 120 CB TYR A 8 4.214 -6.316 -1.715 1.00 0.58 C ATOM 121 CG TYR A 8 4.605 -5.070 -2.466 1.00 0.56 C ATOM 122 CD1 TYR A 8 4.968 -5.110 -3.806 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.613 -3.844 -1.819 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.330 -3.959 -4.478 1.00 0.90 C ATOM 125 CE2 TYR A 8 4.972 -2.692 -2.478 1.00 0.87 C ATOM 126 CZ TYR A 8 5.329 -2.751 -3.808 1.00 0.81 C ATOM 127 OH TYR A 8 5.686 -1.602 -4.473 1.00 1.01 O ATOM 0 H TYR A 8 1.771 -5.198 -1.929 1.00 0.45 H new ATOM 0 HA TYR A 8 3.091 -7.605 -3.023 1.00 0.53 H new ATOM 0 HB2 TYR A 8 4.137 -6.075 -0.655 1.00 0.58 H new ATOM 0 HB3 TYR A 8 5.013 -7.050 -1.818 1.00 0.58 H new ATOM 0 HD1 TYR A 8 4.967 -6.054 -4.330 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.332 -3.793 -0.777 1.00 0.73 H new ATOM 0 HE1 TYR A 8 5.612 -4.003 -5.520 1.00 0.90 H new ATOM 0 HE2 TYR A 8 4.974 -1.746 -1.957 1.00 0.87 H new ATOM 0 HH TYR A 8 5.632 -0.839 -3.860 1.00 1.01 H new ATOM 137 N CYS A 9 1.265 -7.241 -0.422 1.00 0.41 N ATOM 138 CA CYS A 9 0.832 -7.690 0.886 1.00 0.42 C ATOM 139 C CYS A 9 -0.570 -8.293 0.872 1.00 0.39 C ATOM 140 O CYS A 9 -0.853 -9.251 1.593 1.00 0.49 O ATOM 141 CB CYS A 9 0.893 -6.496 1.827 1.00 0.40 C ATOM 142 SG CYS A 9 2.556 -5.850 2.062 1.00 0.66 S ATOM 0 H CYS A 9 0.681 -6.515 -0.837 1.00 0.41 H new ATOM 0 HA CYS A 9 1.494 -8.489 1.221 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.256 -5.703 1.436 1.00 0.40 H new ATOM 0 HB3 CYS A 9 0.484 -6.785 2.795 1.00 0.40 H new ATOM 147 N GLY A 10 -1.451 -7.730 0.059 1.00 0.33 N ATOM 148 CA GLY A 10 -2.823 -8.190 0.033 1.00 0.39 C ATOM 149 C GLY A 10 -3.664 -7.530 1.108 1.00 0.32 C ATOM 150 O GLY A 10 -4.892 -7.580 1.055 1.00 0.53 O ATOM 0 H GLY A 10 -1.241 -6.965 -0.582 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.257 -7.982 -0.945 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.845 -9.271 0.168 1.00 0.39 H new ATOM 154 N ARG A 11 -2.998 -6.918 2.090 1.00 0.13 N ATOM 155 CA ARG A 11 -3.679 -6.205 3.161 1.00 0.18 C ATOM 156 C ARG A 11 -4.466 -5.038 2.588 1.00 0.20 C ATOM 157 O ARG A 11 -3.953 -4.292 1.753 1.00 0.22 O ATOM 158 CB ARG A 11 -2.673 -5.695 4.198 1.00 0.24 C ATOM 159 CG ARG A 11 -3.308 -4.779 5.225 1.00 0.42 C ATOM 160 CD ARG A 11 -2.326 -4.333 6.293 1.00 1.08 C ATOM 161 NE ARG A 11 -2.943 -3.378 7.213 1.00 1.64 N ATOM 162 CZ ARG A 11 -2.281 -2.667 8.125 1.00 2.46 C ATOM 163 NH1 ARG A 11 -0.968 -2.807 8.268 1.00 2.94 N ATOM 164 NH2 ARG A 11 -2.936 -1.806 8.892 1.00 3.19 N ATOM 0 H ARG A 11 -1.981 -6.905 2.161 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.364 -6.895 3.653 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.219 -6.545 4.707 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -1.870 -5.162 3.688 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -3.716 -3.902 4.722 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.145 -5.293 5.698 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -1.971 -5.200 6.849 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -1.455 -3.878 5.822 1.00 1.08 H new ATOM 0 HE ARG A 11 -3.953 -3.247 7.152 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -0.458 -3.463 7.677 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -0.470 -2.258 8.969 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -3.943 -1.690 8.783 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -2.432 -1.260 9.591 1.00 3.19 H new ATOM 178 N SER A 12 -5.692 -4.879 3.050 1.00 0.28 N ATOM 179 CA SER A 12 -6.592 -3.884 2.505 1.00 0.33 C ATOM 180 C SER A 12 -6.461 -2.542 3.220 1.00 0.28 C ATOM 181 O SER A 12 -6.777 -2.416 4.403 1.00 0.35 O ATOM 182 CB SER A 12 -8.027 -4.403 2.589 1.00 0.50 C ATOM 183 OG SER A 12 -8.241 -5.109 3.800 1.00 1.23 O ATOM 0 H SER A 12 -6.089 -5.433 3.809 1.00 0.28 H new ATOM 0 HA SER A 12 -6.324 -3.713 1.462 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.724 -3.568 2.523 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.231 -5.057 1.741 1.00 0.50 H new ATOM 0 HG SER A 12 -9.166 -5.430 3.832 1.00 1.23 H new ATOM 189 N PHE A 13 -5.969 -1.551 2.496 1.00 0.22 N ATOM 190 CA PHE A 13 -5.940 -0.184 2.986 1.00 0.21 C ATOM 191 C PHE A 13 -7.116 0.568 2.391 1.00 0.24 C ATOM 192 O PHE A 13 -7.363 0.501 1.187 1.00 0.36 O ATOM 193 CB PHE A 13 -4.615 0.498 2.622 1.00 0.24 C ATOM 194 CG PHE A 13 -3.391 -0.244 3.099 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.871 -0.003 4.359 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.764 -1.186 2.292 1.00 0.37 C ATOM 197 CE1 PHE A 13 -1.755 -0.681 4.809 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.643 -1.868 2.738 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.121 -1.620 3.954 1.00 0.32 C ATOM 0 H PHE A 13 -5.582 -1.670 1.560 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.017 -0.183 4.073 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.561 0.609 1.539 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.607 1.502 3.046 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.345 0.726 5.000 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -3.155 -1.389 1.306 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.369 -0.499 5.801 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -1.182 -2.609 2.101 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.226 -2.132 4.277 1.00 0.32 H new ATOM 209 N SER A 14 -7.854 1.266 3.235 1.00 0.26 N ATOM 210 CA SER A 14 -9.046 1.972 2.798 1.00 0.31 C ATOM 211 C SER A 14 -8.673 3.288 2.132 1.00 0.24 C ATOM 212 O SER A 14 -9.544 4.070 1.747 1.00 0.32 O ATOM 213 CB SER A 14 -9.960 2.232 3.995 1.00 0.48 C ATOM 214 OG SER A 14 -10.179 1.040 4.731 1.00 1.51 O ATOM 0 H SER A 14 -7.649 1.360 4.230 1.00 0.26 H new ATOM 0 HA SER A 14 -9.572 1.354 2.071 1.00 0.31 H new ATOM 0 HB2 SER A 14 -9.513 2.987 4.642 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.914 2.632 3.650 1.00 0.48 H new ATOM 0 HG SER A 14 -10.765 1.229 5.493 1.00 1.51 H new ATOM 220 N ASP A 15 -7.376 3.527 1.980 1.00 0.20 N ATOM 221 CA ASP A 15 -6.904 4.803 1.463 1.00 0.28 C ATOM 222 C ASP A 15 -5.890 4.591 0.354 1.00 0.23 C ATOM 223 O ASP A 15 -4.811 4.053 0.589 1.00 0.26 O ATOM 224 CB ASP A 15 -6.282 5.641 2.580 1.00 0.44 C ATOM 225 CG ASP A 15 -7.282 6.011 3.655 1.00 1.18 C ATOM 226 OD1 ASP A 15 -8.007 7.012 3.482 1.00 1.50 O ATOM 227 OD2 ASP A 15 -7.345 5.303 4.681 1.00 1.92 O ATOM 0 H ASP A 15 -6.639 2.859 2.206 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.762 5.338 1.057 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.459 5.086 3.030 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.858 6.551 2.154 1.00 0.44 H new ATOM 232 N PRO A 16 -6.228 5.021 -0.870 1.00 0.28 N ATOM 233 CA PRO A 16 -5.365 4.853 -2.042 1.00 0.33 C ATOM 234 C PRO A 16 -4.037 5.579 -1.883 1.00 0.30 C ATOM 235 O PRO A 16 -3.001 5.104 -2.341 1.00 0.36 O ATOM 236 CB PRO A 16 -6.179 5.465 -3.188 1.00 0.47 C ATOM 237 CG PRO A 16 -7.173 6.353 -2.525 1.00 0.50 C ATOM 238 CD PRO A 16 -7.484 5.711 -1.207 1.00 0.38 C ATOM 0 HA PRO A 16 -5.104 3.808 -2.208 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.540 6.027 -3.869 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.672 4.692 -3.778 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -6.769 7.356 -2.385 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.073 6.454 -3.132 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.754 6.449 -0.452 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.319 5.015 -1.284 1.00 0.38 H new ATOM 246 N THR A 17 -4.076 6.724 -1.219 1.00 0.30 N ATOM 247 CA THR A 17 -2.885 7.510 -0.964 1.00 0.36 C ATOM 248 C THR A 17 -1.998 6.816 0.063 1.00 0.29 C ATOM 249 O THR A 17 -0.789 6.683 -0.125 1.00 0.29 O ATOM 250 CB THR A 17 -3.261 8.913 -0.453 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.230 8.799 0.598 1.00 1.12 O ATOM 252 CG2 THR A 17 -3.825 9.775 -1.571 1.00 1.12 C ATOM 0 H THR A 17 -4.933 7.131 -0.844 1.00 0.30 H new ATOM 0 HA THR A 17 -2.338 7.608 -1.902 1.00 0.36 H new ATOM 0 HB THR A 17 -2.357 9.390 -0.076 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.467 9.693 0.923 1.00 1.12 H new ATOM 0 HG21 THR A 17 -4.081 10.759 -1.178 1.00 1.12 H new ATOM 0 HG22 THR A 17 -3.080 9.882 -2.359 1.00 1.12 H new ATOM 0 HG23 THR A 17 -4.719 9.303 -1.978 1.00 1.12 H new ATOM 260 N SER A 18 -2.613 6.340 1.137 1.00 0.29 N ATOM 261 CA SER A 18 -1.870 5.712 2.216 1.00 0.30 C ATOM 262 C SER A 18 -1.341 4.351 1.795 1.00 0.26 C ATOM 263 O SER A 18 -0.230 3.974 2.157 1.00 0.33 O ATOM 264 CB SER A 18 -2.741 5.594 3.470 1.00 0.40 C ATOM 265 OG SER A 18 -3.298 6.854 3.825 1.00 1.17 O ATOM 0 H SER A 18 -3.622 6.377 1.282 1.00 0.29 H new ATOM 0 HA SER A 18 -1.014 6.344 2.451 1.00 0.30 H new ATOM 0 HB2 SER A 18 -3.541 4.875 3.295 1.00 0.40 H new ATOM 0 HB3 SER A 18 -2.144 5.211 4.297 1.00 0.40 H new ATOM 0 HG SER A 18 -3.851 6.753 4.627 1.00 1.17 H new ATOM 271 N LYS A 19 -2.126 3.633 1.008 1.00 0.22 N ATOM 272 CA LYS A 19 -1.676 2.374 0.439 1.00 0.24 C ATOM 273 C LYS A 19 -0.535 2.628 -0.542 1.00 0.22 C ATOM 274 O LYS A 19 0.259 1.737 -0.832 1.00 0.27 O ATOM 275 CB LYS A 19 -2.864 1.642 -0.230 1.00 0.28 C ATOM 276 CG LYS A 19 -2.489 0.710 -1.385 1.00 0.36 C ATOM 277 CD LYS A 19 -2.427 1.447 -2.720 1.00 0.77 C ATOM 278 CE LYS A 19 -1.799 0.593 -3.815 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.663 -0.548 -4.224 1.00 1.21 N ATOM 0 H LYS A 19 -3.076 3.900 0.749 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.295 1.727 1.229 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.386 1.061 0.530 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.568 2.388 -0.600 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.522 0.250 -1.180 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.219 -0.097 -1.450 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.433 1.739 -3.020 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -1.851 2.365 -2.601 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -1.595 1.218 -4.684 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -0.840 0.210 -3.466 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.105 -1.222 -4.786 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -3.032 -1.025 -3.377 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -3.457 -0.195 -4.796 1.00 1.21 H new ATOM 293 N MET A 20 -0.432 3.867 -1.001 1.00 0.21 N ATOM 294 CA MET A 20 0.542 4.220 -2.026 1.00 0.24 C ATOM 295 C MET A 20 1.853 4.659 -1.387 1.00 0.19 C ATOM 296 O MET A 20 2.930 4.217 -1.786 1.00 0.21 O ATOM 297 CB MET A 20 -0.020 5.315 -2.938 1.00 0.33 C ATOM 298 CG MET A 20 1.009 5.910 -3.886 1.00 0.74 C ATOM 299 SD MET A 20 1.735 4.676 -4.988 1.00 1.56 S ATOM 300 CE MET A 20 2.955 5.669 -5.842 1.00 1.69 C ATOM 0 H MET A 20 -1.010 4.644 -0.681 1.00 0.21 H new ATOM 0 HA MET A 20 0.744 3.340 -2.636 1.00 0.24 H new ATOM 0 HB2 MET A 20 -0.843 4.902 -3.522 1.00 0.33 H new ATOM 0 HB3 MET A 20 -0.435 6.112 -2.321 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.539 6.692 -4.482 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.801 6.384 -3.306 1.00 0.74 H new ATOM 0 HE1 MET A 20 3.491 5.049 -6.561 1.00 1.69 H new ATOM 0 HE2 MET A 20 2.458 6.485 -6.367 1.00 1.69 H new ATOM 0 HE3 MET A 20 3.661 6.079 -5.120 1.00 1.69 H new ATOM 310 N ARG A 21 1.757 5.517 -0.382 1.00 0.20 N ATOM 311 CA ARG A 21 2.932 5.950 0.363 1.00 0.23 C ATOM 312 C ARG A 21 3.549 4.758 1.086 1.00 0.17 C ATOM 313 O ARG A 21 4.769 4.637 1.186 1.00 0.19 O ATOM 314 CB ARG A 21 2.551 7.052 1.359 1.00 0.37 C ATOM 315 CG ARG A 21 1.899 8.259 0.702 1.00 1.22 C ATOM 316 CD ARG A 21 2.862 8.985 -0.222 1.00 1.67 C ATOM 317 NE ARG A 21 3.819 9.812 0.515 1.00 2.44 N ATOM 318 CZ ARG A 21 5.053 10.079 0.092 1.00 3.16 C ATOM 319 NH1 ARG A 21 5.522 9.509 -1.008 1.00 3.33 N ATOM 320 NH2 ARG A 21 5.826 10.905 0.786 1.00 4.15 N ATOM 0 H ARG A 21 0.879 5.927 -0.063 1.00 0.20 H new ATOM 0 HA ARG A 21 3.668 6.358 -0.330 1.00 0.23 H new ATOM 0 HB2 ARG A 21 1.869 6.640 2.103 1.00 0.37 H new ATOM 0 HB3 ARG A 21 3.445 7.376 1.891 1.00 0.37 H new ATOM 0 HG2 ARG A 21 1.025 7.937 0.136 1.00 1.22 H new ATOM 0 HG3 ARG A 21 1.546 8.945 1.471 1.00 1.22 H new ATOM 0 HD2 ARG A 21 3.403 8.256 -0.825 1.00 1.67 H new ATOM 0 HD3 ARG A 21 2.298 9.613 -0.912 1.00 1.67 H new ATOM 0 HE ARG A 21 3.522 10.208 1.407 1.00 2.44 H new ATOM 0 HH11 ARG A 21 4.937 8.862 -1.536 1.00 3.33 H new ATOM 0 HH12 ARG A 21 6.468 9.718 -1.327 1.00 3.33 H new ATOM 0 HH21 ARG A 21 5.475 11.334 1.642 1.00 4.15 H new ATOM 0 HH22 ARG A 21 6.772 11.111 0.463 1.00 4.15 H new ATOM 334 N HIS A 22 2.694 3.863 1.561 1.00 0.17 N ATOM 335 CA HIS A 22 3.144 2.635 2.200 1.00 0.18 C ATOM 336 C HIS A 22 3.761 1.693 1.167 1.00 0.17 C ATOM 337 O HIS A 22 4.735 0.990 1.452 1.00 0.21 O ATOM 338 CB HIS A 22 1.956 1.978 2.918 1.00 0.25 C ATOM 339 CG HIS A 22 2.152 0.542 3.281 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.760 0.107 4.436 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.776 -0.573 2.610 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.734 -1.227 4.435 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.143 -1.696 3.341 1.00 0.36 N ATOM 0 H HIS A 22 1.680 3.966 1.515 1.00 0.17 H new ATOM 0 HA HIS A 22 3.915 2.863 2.936 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.744 2.541 3.827 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.076 2.059 2.280 1.00 0.25 H new ATOM 0 HD1 HIS A 22 3.160 0.699 5.164 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.270 -0.587 1.656 1.00 0.29 H new ATOM 0 HE1 HIS A 22 3.141 -1.846 5.221 1.00 0.43 H new ATOM 351 N LEU A 23 3.193 1.707 -0.033 1.00 0.20 N ATOM 352 CA LEU A 23 3.636 0.840 -1.119 1.00 0.26 C ATOM 353 C LEU A 23 5.112 1.072 -1.427 1.00 0.29 C ATOM 354 O LEU A 23 5.931 0.161 -1.332 1.00 0.40 O ATOM 355 CB LEU A 23 2.814 1.121 -2.378 1.00 0.33 C ATOM 356 CG LEU A 23 2.596 -0.071 -3.300 1.00 0.47 C ATOM 357 CD1 LEU A 23 1.532 -0.987 -2.724 1.00 1.28 C ATOM 358 CD2 LEU A 23 2.207 0.394 -4.689 1.00 1.47 C ATOM 0 H LEU A 23 2.414 2.318 -0.281 1.00 0.20 H new ATOM 0 HA LEU A 23 3.495 -0.195 -0.807 1.00 0.26 H new ATOM 0 HB2 LEU A 23 1.840 1.507 -2.076 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.308 1.910 -2.944 1.00 0.33 H new ATOM 0 HG LEU A 23 3.530 -0.628 -3.379 1.00 0.47 H new ATOM 0 HD11 LEU A 23 1.383 -1.836 -3.391 1.00 1.28 H new ATOM 0 HD12 LEU A 23 1.851 -1.345 -1.745 1.00 1.28 H new ATOM 0 HD13 LEU A 23 0.596 -0.438 -2.622 1.00 1.28 H new ATOM 0 HD21 LEU A 23 2.056 -0.472 -5.333 1.00 1.47 H new ATOM 0 HD22 LEU A 23 1.284 0.971 -4.634 1.00 1.47 H new ATOM 0 HD23 LEU A 23 3.001 1.017 -5.100 1.00 1.47 H new ATOM 370 N GLU A 24 5.435 2.312 -1.772 1.00 0.28 N ATOM 371 CA GLU A 24 6.788 2.680 -2.168 1.00 0.39 C ATOM 372 C GLU A 24 7.781 2.502 -1.020 1.00 0.37 C ATOM 373 O GLU A 24 8.935 2.138 -1.241 1.00 0.45 O ATOM 374 CB GLU A 24 6.815 4.130 -2.661 1.00 0.54 C ATOM 375 CG GLU A 24 6.260 5.126 -1.656 1.00 1.05 C ATOM 376 CD GLU A 24 6.435 6.559 -2.102 1.00 1.60 C ATOM 377 OE1 GLU A 24 7.563 7.083 -2.017 1.00 1.84 O ATOM 378 OE2 GLU A 24 5.435 7.172 -2.536 1.00 2.46 O ATOM 0 H GLU A 24 4.771 3.086 -1.785 1.00 0.28 H new ATOM 0 HA GLU A 24 7.089 2.014 -2.977 1.00 0.39 H new ATOM 0 HB2 GLU A 24 7.842 4.404 -2.902 1.00 0.54 H new ATOM 0 HB3 GLU A 24 6.241 4.201 -3.585 1.00 0.54 H new ATOM 0 HG2 GLU A 24 5.200 4.925 -1.498 1.00 1.05 H new ATOM 0 HG3 GLU A 24 6.758 4.984 -0.697 1.00 1.05 H new ATOM 385 N THR A 25 7.324 2.734 0.208 1.00 0.40 N ATOM 386 CA THR A 25 8.201 2.675 1.372 1.00 0.49 C ATOM 387 C THR A 25 8.555 1.224 1.735 1.00 0.46 C ATOM 388 O THR A 25 9.380 0.976 2.614 1.00 0.67 O ATOM 389 CB THR A 25 7.572 3.399 2.583 1.00 0.70 C ATOM 390 OG1 THR A 25 7.161 4.719 2.192 1.00 1.15 O ATOM 391 CG2 THR A 25 8.559 3.517 3.737 1.00 1.30 C ATOM 0 H THR A 25 6.353 2.964 0.422 1.00 0.40 H new ATOM 0 HA THR A 25 9.124 3.191 1.109 1.00 0.49 H new ATOM 0 HB THR A 25 6.716 2.812 2.915 1.00 0.70 H new ATOM 0 HG1 THR A 25 6.259 4.681 1.812 1.00 1.15 H new ATOM 0 HG21 THR A 25 8.083 4.031 4.572 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.869 2.521 4.054 1.00 1.30 H new ATOM 0 HG23 THR A 25 9.432 4.083 3.412 1.00 1.30 H new ATOM 399 N HIS A 26 7.947 0.262 1.038 1.00 0.43 N ATOM 400 CA HIS A 26 8.322 -1.142 1.206 1.00 0.55 C ATOM 401 C HIS A 26 9.750 -1.369 0.730 1.00 0.73 C ATOM 402 O HIS A 26 10.382 -2.366 1.081 1.00 0.98 O ATOM 403 CB HIS A 26 7.366 -2.076 0.460 1.00 0.96 C ATOM 404 CG HIS A 26 6.247 -2.573 1.318 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.398 -3.564 2.268 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.949 -2.181 1.393 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.213 -3.731 2.871 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.325 -2.923 2.386 1.00 0.59 N ATOM 0 H HIS A 26 7.202 0.426 0.360 1.00 0.43 H new ATOM 0 HA HIS A 26 8.256 -1.375 2.269 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.951 -1.551 -0.400 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.926 -2.928 0.074 1.00 0.96 H new ATOM 0 HD1 HIS A 26 7.256 -4.076 2.473 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.482 -1.421 0.784 1.00 0.56 H new ATOM 0 HE1 HIS A 26 5.023 -4.446 3.658 1.00 0.57 H new ATOM 416 N ASP A 27 10.249 -0.442 -0.069 1.00 0.95 N ATOM 417 CA ASP A 27 11.627 -0.477 -0.521 1.00 1.42 C ATOM 418 C ASP A 27 12.357 0.756 -0.012 1.00 1.74 C ATOM 419 O ASP A 27 12.283 1.829 -0.611 1.00 2.40 O ATOM 420 CB ASP A 27 11.692 -0.544 -2.047 1.00 2.12 C ATOM 421 CG ASP A 27 13.108 -0.706 -2.556 1.00 2.56 C ATOM 422 OD1 ASP A 27 13.705 -1.783 -2.324 1.00 2.80 O ATOM 423 OD2 ASP A 27 13.622 0.228 -3.199 1.00 3.02 O ATOM 0 H ASP A 27 9.713 0.352 -0.421 1.00 0.95 H new ATOM 0 HA ASP A 27 12.109 -1.370 -0.124 1.00 1.42 H new ATOM 0 HB2 ASP A 27 11.085 -1.378 -2.398 1.00 2.12 H new ATOM 0 HB3 ASP A 27 11.259 0.364 -2.467 1.00 2.12 H new ATOM 428 N THR A 28 13.052 0.597 1.105 1.00 2.20 N ATOM 429 CA THR A 28 13.726 1.711 1.766 1.00 3.03 C ATOM 430 C THR A 28 15.039 2.086 1.074 1.00 3.69 C ATOM 431 O THR A 28 15.934 2.674 1.683 1.00 4.41 O ATOM 432 CB THR A 28 13.994 1.391 3.249 1.00 3.81 C ATOM 433 OG1 THR A 28 14.448 0.034 3.388 1.00 4.21 O ATOM 434 CG2 THR A 28 12.742 1.602 4.086 1.00 4.36 C ATOM 0 H THR A 28 13.166 -0.300 1.578 1.00 2.20 H new ATOM 0 HA THR A 28 13.054 2.566 1.698 1.00 3.03 H new ATOM 0 HB THR A 28 14.768 2.070 3.607 1.00 3.81 H new ATOM 0 HG1 THR A 28 14.617 -0.159 4.334 1.00 4.21 H new ATOM 0 HG21 THR A 28 12.958 1.369 5.129 1.00 4.36 H new ATOM 0 HG22 THR A 28 12.421 2.640 4.005 1.00 4.36 H new ATOM 0 HG23 THR A 28 11.948 0.948 3.725 1.00 4.36 H new ATOM 442 N ASP A 29 15.145 1.738 -0.197 1.00 3.99 N ATOM 443 CA ASP A 29 16.294 2.111 -1.007 1.00 5.06 C ATOM 444 C ASP A 29 16.059 3.494 -1.602 1.00 5.80 C ATOM 445 O ASP A 29 16.998 4.213 -1.954 1.00 6.77 O ATOM 446 CB ASP A 29 16.505 1.070 -2.117 1.00 5.65 C ATOM 447 CG ASP A 29 17.553 1.471 -3.139 1.00 6.63 C ATOM 448 OD1 ASP A 29 18.760 1.466 -2.796 1.00 6.90 O ATOM 449 OD2 ASP A 29 17.181 1.802 -4.285 1.00 7.36 O ATOM 0 H ASP A 29 14.442 1.192 -0.695 1.00 3.99 H new ATOM 0 HA ASP A 29 17.191 2.140 -0.389 1.00 5.06 H new ATOM 0 HB2 ASP A 29 16.796 0.123 -1.664 1.00 5.65 H new ATOM 0 HB3 ASP A 29 15.558 0.900 -2.629 1.00 5.65 H new ATOM 454 N LYS A 30 14.792 3.874 -1.667 1.00 5.65 N ATOM 455 CA LYS A 30 14.384 5.110 -2.309 1.00 6.65 C ATOM 456 C LYS A 30 13.603 5.985 -1.334 1.00 6.77 C ATOM 457 O LYS A 30 12.544 5.542 -0.846 1.00 7.10 O ATOM 458 CB LYS A 30 13.532 4.785 -3.536 1.00 7.27 C ATOM 459 CG LYS A 30 14.242 3.869 -4.518 1.00 7.84 C ATOM 460 CD LYS A 30 13.266 3.162 -5.438 1.00 8.60 C ATOM 461 CE LYS A 30 13.961 2.086 -6.257 1.00 9.13 C ATOM 462 NZ LYS A 30 14.717 1.128 -5.403 1.00 9.31 N ATOM 0 H LYS A 30 14.020 3.334 -1.276 1.00 5.65 H new ATOM 0 HA LYS A 30 15.270 5.662 -2.623 1.00 6.65 H new ATOM 0 HB2 LYS A 30 12.603 4.315 -3.214 1.00 7.27 H new ATOM 0 HB3 LYS A 30 13.261 5.712 -4.041 1.00 7.27 H new ATOM 0 HG2 LYS A 30 14.946 4.451 -5.113 1.00 7.84 H new ATOM 0 HG3 LYS A 30 14.824 3.129 -3.969 1.00 7.84 H new ATOM 0 HD2 LYS A 30 12.466 2.714 -4.848 1.00 8.60 H new ATOM 0 HD3 LYS A 30 12.801 3.887 -6.106 1.00 8.60 H new ATOM 0 HE2 LYS A 30 13.220 1.542 -6.842 1.00 9.13 H new ATOM 0 HE3 LYS A 30 14.644 2.555 -6.965 1.00 9.13 H new ATOM 0 HZ1 LYS A 30 14.753 0.200 -5.870 1.00 9.31 H new ATOM 0 HZ2 LYS A 30 15.685 1.480 -5.259 1.00 9.31 H new ATOM 0 HZ3 LYS A 30 14.242 1.034 -4.482 1.00 9.31 H new TER 476 LYS A 30 HETATM 477 ZN ZN A 201 2.442 -3.556 2.269 1.00 0.47 ZN