USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=11 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 Single : A 1 MET CE :methyl -159:sc= -0.161 (180deg=-0.755) USER MOD Single : A 1 MET N :NH3+ -170:sc=-0.00241 (180deg=-0.0967) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.115 USER MOD Single : A 5 GLN : amide:sc= -2.44! C(o=-2.4!,f=-2.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0515 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 66:sc= 1.05 USER MOD Single : A 28 THR OG1 : rot 121:sc= 0.115 USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= -0.0621 (180deg=-0.314) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.594 4.491 -0.355 1.00 3.78 N ATOM 2 CA MET A 1 -15.029 4.153 -1.731 1.00 3.25 C ATOM 3 C MET A 1 -14.663 2.716 -2.055 1.00 2.73 C ATOM 4 O MET A 1 -15.533 1.870 -2.260 1.00 3.14 O ATOM 5 CB MET A 1 -14.372 5.084 -2.756 1.00 3.63 C ATOM 6 CG MET A 1 -14.730 6.549 -2.584 1.00 4.20 C ATOM 7 SD MET A 1 -13.948 7.606 -3.819 1.00 4.97 S ATOM 8 CE MET A 1 -12.215 7.301 -3.480 1.00 5.49 C ATOM 0 H1 MET A 1 -14.994 5.411 -0.081 1.00 3.78 H new ATOM 0 H2 MET A 1 -14.926 3.758 0.304 1.00 3.78 H new ATOM 0 H3 MET A 1 -13.556 4.541 -0.322 1.00 3.78 H new ATOM 0 HA MET A 1 -16.111 4.278 -1.783 1.00 3.25 H new ATOM 0 HB2 MET A 1 -13.290 4.975 -2.688 1.00 3.63 H new ATOM 0 HB3 MET A 1 -14.662 4.766 -3.757 1.00 3.63 H new ATOM 0 HG2 MET A 1 -15.812 6.664 -2.646 1.00 4.20 H new ATOM 0 HG3 MET A 1 -14.431 6.878 -1.589 1.00 4.20 H new ATOM 0 HE1 MET A 1 -11.617 8.122 -3.875 1.00 5.49 H new ATOM 0 HE2 MET A 1 -12.063 7.226 -2.403 1.00 5.49 H new ATOM 0 HE3 MET A 1 -11.910 6.369 -3.955 1.00 5.49 H new ATOM 20 N LYS A 2 -13.368 2.445 -2.092 1.00 2.21 N ATOM 21 CA LYS A 2 -12.869 1.107 -2.354 1.00 1.86 C ATOM 22 C LYS A 2 -11.690 0.818 -1.445 1.00 1.38 C ATOM 23 O LYS A 2 -10.980 1.737 -1.038 1.00 1.35 O ATOM 24 CB LYS A 2 -12.418 0.959 -3.811 1.00 2.27 C ATOM 25 CG LYS A 2 -13.518 1.140 -4.844 1.00 2.83 C ATOM 26 CD LYS A 2 -13.033 0.728 -6.225 1.00 3.25 C ATOM 27 CE LYS A 2 -11.841 1.558 -6.677 1.00 3.86 C ATOM 28 NZ LYS A 2 -11.050 0.860 -7.722 1.00 4.28 N ATOM 0 H LYS A 2 -12.639 3.142 -1.942 1.00 2.21 H new ATOM 0 HA LYS A 2 -13.678 0.402 -2.164 1.00 1.86 H new ATOM 0 HB2 LYS A 2 -11.631 1.687 -4.008 1.00 2.27 H new ATOM 0 HB3 LYS A 2 -11.977 -0.029 -3.941 1.00 2.27 H new ATOM 0 HG2 LYS A 2 -14.387 0.543 -4.565 1.00 2.83 H new ATOM 0 HG3 LYS A 2 -13.839 2.182 -4.862 1.00 2.83 H new ATOM 0 HD2 LYS A 2 -12.758 -0.327 -6.214 1.00 3.25 H new ATOM 0 HD3 LYS A 2 -13.846 0.838 -6.943 1.00 3.25 H new ATOM 0 HE2 LYS A 2 -12.190 2.515 -7.064 1.00 3.86 H new ATOM 0 HE3 LYS A 2 -11.202 1.774 -5.821 1.00 3.86 H new ATOM 0 HZ1 LYS A 2 -10.246 1.456 -8.005 1.00 4.28 H new ATOM 0 HZ2 LYS A 2 -10.696 -0.042 -7.345 1.00 4.28 H new ATOM 0 HZ3 LYS A 2 -11.653 0.676 -8.549 1.00 4.28 H new ATOM 42 N PRO A 3 -11.470 -0.453 -1.103 1.00 1.16 N ATOM 43 CA PRO A 3 -10.298 -0.876 -0.373 1.00 0.81 C ATOM 44 C PRO A 3 -9.180 -1.242 -1.333 1.00 0.60 C ATOM 45 O PRO A 3 -9.359 -2.048 -2.251 1.00 0.79 O ATOM 46 CB PRO A 3 -10.779 -2.114 0.394 1.00 0.99 C ATOM 47 CG PRO A 3 -12.123 -2.455 -0.176 1.00 1.35 C ATOM 48 CD PRO A 3 -12.324 -1.593 -1.391 1.00 1.44 C ATOM 0 HA PRO A 3 -9.899 -0.101 0.281 1.00 0.81 H new ATOM 0 HB2 PRO A 3 -10.082 -2.943 0.273 1.00 0.99 H new ATOM 0 HB3 PRO A 3 -10.849 -1.909 1.462 1.00 0.99 H new ATOM 0 HG2 PRO A 3 -12.171 -3.511 -0.442 1.00 1.35 H new ATOM 0 HG3 PRO A 3 -12.909 -2.275 0.558 1.00 1.35 H new ATOM 0 HD2 PRO A 3 -12.026 -2.104 -2.307 1.00 1.44 H new ATOM 0 HD3 PRO A 3 -13.367 -1.300 -1.514 1.00 1.44 H new ATOM 56 N TYR A 4 -8.032 -0.653 -1.109 1.00 0.41 N ATOM 57 CA TYR A 4 -6.895 -0.829 -1.995 1.00 0.44 C ATOM 58 C TYR A 4 -5.861 -1.739 -1.355 1.00 0.41 C ATOM 59 O TYR A 4 -5.132 -1.343 -0.443 1.00 0.53 O ATOM 60 CB TYR A 4 -6.294 0.532 -2.357 1.00 0.59 C ATOM 61 CG TYR A 4 -7.278 1.428 -3.080 1.00 0.64 C ATOM 62 CD1 TYR A 4 -7.595 1.200 -4.413 1.00 0.96 C ATOM 63 CD2 TYR A 4 -7.911 2.479 -2.427 1.00 0.59 C ATOM 64 CE1 TYR A 4 -8.506 1.997 -5.077 1.00 1.06 C ATOM 65 CE2 TYR A 4 -8.830 3.279 -3.085 1.00 0.69 C ATOM 66 CZ TYR A 4 -9.121 3.033 -4.410 1.00 0.86 C ATOM 67 OH TYR A 4 -10.045 3.813 -5.069 1.00 1.00 O ATOM 0 H TYR A 4 -7.854 -0.040 -0.313 1.00 0.41 H new ATOM 0 HA TYR A 4 -7.231 -1.305 -2.916 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -5.955 1.029 -1.448 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.415 0.382 -2.985 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -7.120 0.385 -4.939 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -7.682 2.675 -1.390 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -8.735 1.809 -6.115 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -9.316 4.091 -2.564 1.00 0.69 H new ATOM 0 HH TYR A 4 -10.388 4.500 -4.459 1.00 1.00 H new ATOM 77 N GLN A 5 -5.826 -2.969 -1.832 1.00 0.35 N ATOM 78 CA GLN A 5 -4.948 -3.986 -1.283 1.00 0.35 C ATOM 79 C GLN A 5 -3.515 -3.773 -1.744 1.00 0.33 C ATOM 80 O GLN A 5 -3.267 -3.314 -2.858 1.00 0.47 O ATOM 81 CB GLN A 5 -5.427 -5.394 -1.673 1.00 0.46 C ATOM 82 CG GLN A 5 -5.308 -5.735 -3.158 1.00 1.38 C ATOM 83 CD GLN A 5 -6.181 -4.870 -4.049 1.00 1.75 C ATOM 84 OE1 GLN A 5 -7.352 -5.174 -4.273 1.00 2.31 O ATOM 85 NE2 GLN A 5 -5.617 -3.797 -4.577 1.00 2.27 N ATOM 0 H GLN A 5 -6.403 -3.291 -2.609 1.00 0.35 H new ATOM 0 HA GLN A 5 -4.978 -3.899 -0.197 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -4.856 -6.126 -1.102 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -6.470 -5.501 -1.375 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -4.268 -5.626 -3.466 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -5.576 -6.781 -3.305 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -4.643 -3.578 -4.368 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -6.156 -3.189 -5.193 1.00 2.27 H new ATOM 94 N CYS A 6 -2.582 -4.095 -0.870 1.00 0.26 N ATOM 95 CA CYS A 6 -1.180 -4.005 -1.187 1.00 0.31 C ATOM 96 C CYS A 6 -0.746 -5.280 -1.888 1.00 0.35 C ATOM 97 O CYS A 6 -0.838 -6.362 -1.308 1.00 0.35 O ATOM 98 CB CYS A 6 -0.404 -3.815 0.107 1.00 0.29 C ATOM 99 SG CYS A 6 1.380 -3.673 -0.076 1.00 0.45 S ATOM 0 H CYS A 6 -2.778 -4.425 0.075 1.00 0.26 H new ATOM 0 HA CYS A 6 -0.987 -3.161 -1.849 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.774 -2.918 0.604 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.619 -4.656 0.766 1.00 0.29 H new ATOM 104 N ASP A 7 -0.267 -5.157 -3.118 1.00 0.49 N ATOM 105 CA ASP A 7 0.084 -6.320 -3.933 1.00 0.62 C ATOM 106 C ASP A 7 1.275 -7.095 -3.363 1.00 0.58 C ATOM 107 O ASP A 7 1.649 -8.143 -3.887 1.00 0.75 O ATOM 108 CB ASP A 7 0.385 -5.886 -5.367 1.00 0.84 C ATOM 109 CG ASP A 7 -0.840 -5.353 -6.080 1.00 1.60 C ATOM 110 OD1 ASP A 7 -1.652 -6.168 -6.569 1.00 1.86 O ATOM 111 OD2 ASP A 7 -1.000 -4.115 -6.163 1.00 2.46 O ATOM 0 H ASP A 7 -0.111 -4.260 -3.578 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.776 -6.990 -3.923 1.00 0.62 H new ATOM 0 HB2 ASP A 7 1.158 -5.118 -5.356 1.00 0.84 H new ATOM 0 HB3 ASP A 7 0.785 -6.733 -5.923 1.00 0.84 H new ATOM 116 N TYR A 8 1.857 -6.596 -2.279 1.00 0.45 N ATOM 117 CA TYR A 8 2.976 -7.273 -1.645 1.00 0.53 C ATOM 118 C TYR A 8 2.518 -7.870 -0.329 1.00 0.55 C ATOM 119 O TYR A 8 3.163 -8.752 0.229 1.00 0.74 O ATOM 120 CB TYR A 8 4.132 -6.304 -1.376 1.00 0.58 C ATOM 121 CG TYR A 8 4.635 -5.568 -2.594 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.546 -6.154 -3.461 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.208 -4.277 -2.866 1.00 0.73 C ATOM 124 CE1 TYR A 8 6.014 -5.476 -4.569 1.00 0.90 C ATOM 125 CE2 TYR A 8 4.670 -3.589 -3.969 1.00 0.87 C ATOM 126 CZ TYR A 8 5.574 -4.192 -4.821 1.00 0.81 C ATOM 127 OH TYR A 8 6.046 -3.507 -5.921 1.00 1.01 O ATOM 0 H TYR A 8 1.572 -5.729 -1.824 1.00 0.45 H new ATOM 0 HA TYR A 8 3.328 -8.054 -2.319 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.810 -5.573 -0.634 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.960 -6.861 -0.937 1.00 0.58 H new ATOM 0 HD1 TYR A 8 5.895 -7.157 -3.266 1.00 0.82 H new ATOM 0 HD2 TYR A 8 3.501 -3.802 -2.202 1.00 0.73 H new ATOM 0 HE1 TYR A 8 6.721 -5.948 -5.235 1.00 0.90 H new ATOM 0 HE2 TYR A 8 4.326 -2.584 -4.165 1.00 0.87 H new ATOM 0 HH TYR A 8 5.636 -2.618 -5.953 1.00 1.01 H new ATOM 137 N CYS A 9 1.388 -7.377 0.153 1.00 0.41 N ATOM 138 CA CYS A 9 0.906 -7.722 1.476 1.00 0.42 C ATOM 139 C CYS A 9 -0.362 -8.573 1.442 1.00 0.39 C ATOM 140 O CYS A 9 -0.494 -9.542 2.191 1.00 0.49 O ATOM 141 CB CYS A 9 0.623 -6.430 2.226 1.00 0.40 C ATOM 142 SG CYS A 9 2.054 -5.648 2.974 1.00 0.66 S ATOM 0 H CYS A 9 0.786 -6.732 -0.359 1.00 0.41 H new ATOM 0 HA CYS A 9 1.673 -8.317 1.971 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.162 -5.723 1.537 1.00 0.40 H new ATOM 0 HB3 CYS A 9 -0.108 -6.636 3.008 1.00 0.40 H new ATOM 147 N GLY A 10 -1.282 -8.223 0.553 1.00 0.33 N ATOM 148 CA GLY A 10 -2.596 -8.835 0.567 1.00 0.39 C ATOM 149 C GLY A 10 -3.556 -8.074 1.465 1.00 0.32 C ATOM 150 O GLY A 10 -4.743 -8.394 1.547 1.00 0.53 O ATOM 0 H GLY A 10 -1.142 -7.526 -0.178 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -2.994 -8.868 -0.447 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.514 -9.866 0.911 1.00 0.39 H new ATOM 154 N ARG A 11 -3.029 -7.050 2.130 1.00 0.13 N ATOM 155 CA ARG A 11 -3.801 -6.242 3.055 1.00 0.18 C ATOM 156 C ARG A 11 -4.407 -5.054 2.325 1.00 0.20 C ATOM 157 O ARG A 11 -3.712 -4.357 1.589 1.00 0.22 O ATOM 158 CB ARG A 11 -2.892 -5.753 4.185 1.00 0.24 C ATOM 159 CG ARG A 11 -3.578 -4.818 5.163 1.00 0.42 C ATOM 160 CD ARG A 11 -4.632 -5.537 5.981 1.00 1.08 C ATOM 161 NE ARG A 11 -5.334 -4.629 6.882 1.00 1.64 N ATOM 162 CZ ARG A 11 -6.083 -5.026 7.907 1.00 2.46 C ATOM 163 NH1 ARG A 11 -6.218 -6.318 8.173 1.00 2.94 N ATOM 164 NH2 ARG A 11 -6.697 -4.129 8.665 1.00 3.19 N ATOM 0 H ARG A 11 -2.055 -6.761 2.040 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.607 -6.844 3.475 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.509 -6.616 4.730 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.032 -5.243 3.752 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -2.835 -4.381 5.830 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.040 -3.995 4.617 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -5.350 -6.011 5.312 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -4.162 -6.332 6.560 1.00 1.08 H new ATOM 0 HE ARG A 11 -5.245 -3.627 6.715 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -5.747 -7.010 7.591 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -6.793 -6.619 8.960 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -6.595 -3.135 8.462 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -7.271 -4.433 9.451 1.00 3.19 H new ATOM 178 N SER A 12 -5.693 -4.835 2.527 1.00 0.28 N ATOM 179 CA SER A 12 -6.391 -3.747 1.864 1.00 0.33 C ATOM 180 C SER A 12 -6.398 -2.491 2.730 1.00 0.28 C ATOM 181 O SER A 12 -6.874 -2.506 3.866 1.00 0.35 O ATOM 182 CB SER A 12 -7.823 -4.169 1.527 1.00 0.50 C ATOM 183 OG SER A 12 -7.832 -5.331 0.711 1.00 1.23 O ATOM 0 H SER A 12 -6.277 -5.397 3.146 1.00 0.28 H new ATOM 0 HA SER A 12 -5.862 -3.515 0.939 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.375 -4.362 2.447 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.334 -3.355 1.013 1.00 0.50 H new ATOM 0 HG SER A 12 -8.758 -5.583 0.510 1.00 1.23 H new ATOM 189 N PHE A 13 -5.850 -1.416 2.191 1.00 0.22 N ATOM 190 CA PHE A 13 -5.876 -0.128 2.857 1.00 0.21 C ATOM 191 C PHE A 13 -6.975 0.715 2.232 1.00 0.24 C ATOM 192 O PHE A 13 -7.034 0.861 1.012 1.00 0.36 O ATOM 193 CB PHE A 13 -4.523 0.581 2.726 1.00 0.24 C ATOM 194 CG PHE A 13 -3.327 -0.328 2.886 1.00 0.22 C ATOM 195 CD1 PHE A 13 -3.014 -0.848 4.129 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.520 -0.664 1.806 1.00 0.37 C ATOM 197 CE1 PHE A 13 -1.927 -1.679 4.300 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.424 -1.500 1.974 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.114 -2.006 3.137 1.00 0.32 C ATOM 0 H PHE A 13 -5.378 -1.412 1.287 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.073 -0.271 3.919 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.471 1.062 1.749 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.466 1.372 3.474 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.631 -0.599 4.980 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -2.747 -0.271 0.826 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.684 -2.078 5.274 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -0.810 -1.739 1.118 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.262 -2.662 3.236 1.00 0.32 H new ATOM 209 N SER A 14 -7.856 1.251 3.058 1.00 0.26 N ATOM 210 CA SER A 14 -8.989 2.025 2.566 1.00 0.31 C ATOM 211 C SER A 14 -8.565 3.445 2.198 1.00 0.24 C ATOM 212 O SER A 14 -9.404 4.299 1.910 1.00 0.32 O ATOM 213 CB SER A 14 -10.102 2.048 3.614 1.00 0.48 C ATOM 214 OG SER A 14 -10.462 0.728 3.994 1.00 1.51 O ATOM 0 H SER A 14 -7.811 1.166 4.073 1.00 0.26 H new ATOM 0 HA SER A 14 -9.367 1.547 1.662 1.00 0.31 H new ATOM 0 HB2 SER A 14 -9.772 2.606 4.490 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.973 2.567 3.215 1.00 0.48 H new ATOM 0 HG SER A 14 -11.174 0.764 4.666 1.00 1.51 H new ATOM 220 N ASP A 15 -7.259 3.683 2.189 1.00 0.20 N ATOM 221 CA ASP A 15 -6.725 5.000 1.858 1.00 0.28 C ATOM 222 C ASP A 15 -5.765 4.891 0.684 1.00 0.23 C ATOM 223 O ASP A 15 -4.650 4.410 0.839 1.00 0.26 O ATOM 224 CB ASP A 15 -5.995 5.614 3.057 1.00 0.44 C ATOM 225 CG ASP A 15 -6.923 6.006 4.191 1.00 1.18 C ATOM 226 OD1 ASP A 15 -7.518 7.101 4.126 1.00 1.50 O ATOM 227 OD2 ASP A 15 -7.074 5.214 5.143 1.00 1.92 O ATOM 0 H ASP A 15 -6.550 2.983 2.407 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.561 5.646 1.591 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.260 4.901 3.429 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.445 6.495 2.726 1.00 0.44 H new ATOM 232 N PRO A 16 -6.188 5.344 -0.506 1.00 0.28 N ATOM 233 CA PRO A 16 -5.385 5.243 -1.733 1.00 0.33 C ATOM 234 C PRO A 16 -4.036 5.946 -1.612 1.00 0.30 C ATOM 235 O PRO A 16 -3.026 5.454 -2.104 1.00 0.36 O ATOM 236 CB PRO A 16 -6.250 5.931 -2.797 1.00 0.47 C ATOM 237 CG PRO A 16 -7.251 6.733 -2.035 1.00 0.50 C ATOM 238 CD PRO A 16 -7.487 5.989 -0.754 1.00 0.38 C ATOM 0 HA PRO A 16 -5.145 4.206 -1.967 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.646 6.568 -3.443 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.740 5.199 -3.439 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -6.878 7.738 -1.839 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.177 6.841 -2.600 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.766 6.660 0.058 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.289 5.258 -0.853 1.00 0.38 H new ATOM 246 N THR A 17 -4.036 7.092 -0.947 1.00 0.30 N ATOM 247 CA THR A 17 -2.829 7.880 -0.759 1.00 0.36 C ATOM 248 C THR A 17 -1.882 7.201 0.229 1.00 0.29 C ATOM 249 O THR A 17 -0.668 7.176 0.030 1.00 0.29 O ATOM 250 CB THR A 17 -3.180 9.304 -0.263 1.00 0.51 C ATOM 251 OG1 THR A 17 -2.016 10.139 -0.249 1.00 1.12 O ATOM 252 CG2 THR A 17 -3.795 9.271 1.127 1.00 1.12 C ATOM 0 H THR A 17 -4.870 7.500 -0.524 1.00 0.30 H new ATOM 0 HA THR A 17 -2.326 7.957 -1.723 1.00 0.36 H new ATOM 0 HB THR A 17 -3.911 9.717 -0.958 1.00 0.51 H new ATOM 0 HG1 THR A 17 -2.260 11.035 0.066 1.00 1.12 H new ATOM 0 HG21 THR A 17 -4.030 10.287 1.445 1.00 1.12 H new ATOM 0 HG22 THR A 17 -4.709 8.677 1.107 1.00 1.12 H new ATOM 0 HG23 THR A 17 -3.088 8.826 1.827 1.00 1.12 H new ATOM 260 N SER A 18 -2.441 6.635 1.285 1.00 0.29 N ATOM 261 CA SER A 18 -1.639 5.974 2.297 1.00 0.30 C ATOM 262 C SER A 18 -1.182 4.615 1.807 1.00 0.26 C ATOM 263 O SER A 18 -0.072 4.184 2.097 1.00 0.33 O ATOM 264 CB SER A 18 -2.425 5.839 3.600 1.00 0.40 C ATOM 265 OG SER A 18 -3.002 7.079 3.978 1.00 1.17 O ATOM 0 H SER A 18 -3.445 6.620 1.463 1.00 0.29 H new ATOM 0 HA SER A 18 -0.757 6.584 2.491 1.00 0.30 H new ATOM 0 HB2 SER A 18 -3.209 5.091 3.480 1.00 0.40 H new ATOM 0 HB3 SER A 18 -1.765 5.485 4.392 1.00 0.40 H new ATOM 0 HG SER A 18 -3.501 6.966 4.814 1.00 1.17 H new ATOM 271 N LYS A 19 -2.035 3.963 1.040 1.00 0.22 N ATOM 272 CA LYS A 19 -1.683 2.728 0.377 1.00 0.24 C ATOM 273 C LYS A 19 -0.611 3.007 -0.674 1.00 0.22 C ATOM 274 O LYS A 19 0.126 2.111 -1.087 1.00 0.27 O ATOM 275 CB LYS A 19 -2.955 2.099 -0.218 1.00 0.28 C ATOM 276 CG LYS A 19 -2.730 1.156 -1.388 1.00 0.36 C ATOM 277 CD LYS A 19 -2.798 1.882 -2.725 1.00 0.77 C ATOM 278 CE LYS A 19 -2.698 0.905 -3.882 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.802 1.586 -5.200 1.00 1.21 N ATOM 0 H LYS A 19 -2.989 4.276 0.861 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.262 2.010 1.081 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.474 1.554 0.571 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.619 2.901 -0.542 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.757 0.676 -1.285 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.480 0.365 -1.366 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.733 2.438 -2.794 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -1.989 2.610 -2.789 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -1.749 0.371 -3.824 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -3.489 0.160 -3.796 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.729 0.881 -5.962 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -3.718 2.074 -5.267 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -2.032 2.279 -5.294 1.00 1.21 H new ATOM 293 N MET A 20 -0.499 4.273 -1.054 1.00 0.21 N ATOM 294 CA MET A 20 0.460 4.684 -2.068 1.00 0.24 C ATOM 295 C MET A 20 1.811 4.917 -1.408 1.00 0.19 C ATOM 296 O MET A 20 2.835 4.391 -1.845 1.00 0.21 O ATOM 297 CB MET A 20 -0.010 5.961 -2.773 1.00 0.33 C ATOM 298 CG MET A 20 0.810 6.306 -4.007 1.00 0.74 C ATOM 299 SD MET A 20 0.750 5.015 -5.268 1.00 1.56 S ATOM 300 CE MET A 20 1.852 5.700 -6.502 1.00 1.69 C ATOM 0 H MET A 20 -1.062 5.034 -0.674 1.00 0.21 H new ATOM 0 HA MET A 20 0.547 3.897 -2.818 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.055 5.845 -3.061 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.036 6.793 -2.071 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.443 7.240 -4.432 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.846 6.474 -3.714 1.00 0.74 H new ATOM 0 HE1 MET A 20 1.921 5.016 -7.348 1.00 1.69 H new ATOM 0 HE2 MET A 20 1.465 6.661 -6.842 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.842 5.840 -6.068 1.00 1.69 H new ATOM 310 N ARG A 21 1.789 5.695 -0.334 1.00 0.20 N ATOM 311 CA ARG A 21 2.977 5.951 0.465 1.00 0.23 C ATOM 312 C ARG A 21 3.520 4.633 1.014 1.00 0.17 C ATOM 313 O ARG A 21 4.731 4.408 1.072 1.00 0.19 O ATOM 314 CB ARG A 21 2.626 6.887 1.620 1.00 0.37 C ATOM 315 CG ARG A 21 3.806 7.684 2.139 1.00 1.22 C ATOM 316 CD ARG A 21 3.470 8.390 3.439 1.00 1.67 C ATOM 317 NE ARG A 21 3.317 7.451 4.548 1.00 2.44 N ATOM 318 CZ ARG A 21 2.321 7.493 5.429 1.00 3.16 C ATOM 319 NH1 ARG A 21 1.353 8.400 5.308 1.00 3.33 N ATOM 320 NH2 ARG A 21 2.295 6.631 6.437 1.00 4.15 N ATOM 0 H ARG A 21 0.950 6.164 0.006 1.00 0.20 H new ATOM 0 HA ARG A 21 3.738 6.420 -0.158 1.00 0.23 H new ATOM 0 HB2 ARG A 21 1.848 7.577 1.293 1.00 0.37 H new ATOM 0 HB3 ARG A 21 2.208 6.300 2.438 1.00 0.37 H new ATOM 0 HG2 ARG A 21 4.656 7.019 2.294 1.00 1.22 H new ATOM 0 HG3 ARG A 21 4.107 8.418 1.392 1.00 1.22 H new ATOM 0 HD2 ARG A 21 4.257 9.106 3.676 1.00 1.67 H new ATOM 0 HD3 ARG A 21 2.548 8.958 3.315 1.00 1.67 H new ATOM 0 HE ARG A 21 4.018 6.717 4.653 1.00 2.44 H new ATOM 0 HH11 ARG A 21 1.373 9.067 4.537 1.00 3.33 H new ATOM 0 HH12 ARG A 21 0.592 8.427 5.987 1.00 3.33 H new ATOM 0 HH21 ARG A 21 3.037 5.938 6.535 1.00 4.15 H new ATOM 0 HH22 ARG A 21 1.533 6.661 7.114 1.00 4.15 H new ATOM 334 N HIS A 22 2.595 3.766 1.403 1.00 0.17 N ATOM 335 CA HIS A 22 2.919 2.446 1.917 1.00 0.18 C ATOM 336 C HIS A 22 3.634 1.608 0.860 1.00 0.17 C ATOM 337 O HIS A 22 4.617 0.929 1.156 1.00 0.21 O ATOM 338 CB HIS A 22 1.634 1.752 2.374 1.00 0.25 C ATOM 339 CG HIS A 22 1.827 0.363 2.884 1.00 0.27 C ATOM 340 ND1 HIS A 22 1.964 0.047 4.213 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.872 -0.813 2.212 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.082 -1.275 4.314 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.032 -1.850 3.121 1.00 0.36 N ATOM 0 H HIS A 22 1.594 3.961 1.370 1.00 0.17 H new ATOM 0 HA HIS A 22 3.594 2.553 2.766 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.171 2.352 3.158 1.00 0.25 H new ATOM 0 HB3 HIS A 22 0.934 1.725 1.539 1.00 0.25 H new ATOM 0 HD1 HIS A 22 1.974 0.710 4.988 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.796 -0.925 1.141 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.203 -1.809 5.245 1.00 0.43 H new ATOM 351 N LEU A 23 3.138 1.658 -0.371 1.00 0.20 N ATOM 352 CA LEU A 23 3.743 0.903 -1.461 1.00 0.26 C ATOM 353 C LEU A 23 5.136 1.429 -1.780 1.00 0.29 C ATOM 354 O LEU A 23 6.016 0.671 -2.190 1.00 0.40 O ATOM 355 CB LEU A 23 2.859 0.945 -2.711 1.00 0.33 C ATOM 356 CG LEU A 23 2.149 -0.368 -3.050 1.00 0.47 C ATOM 357 CD1 LEU A 23 1.251 -0.808 -1.904 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.345 -0.221 -4.332 1.00 1.47 C ATOM 0 H LEU A 23 2.323 2.210 -0.638 1.00 0.20 H new ATOM 0 HA LEU A 23 3.833 -0.134 -1.138 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.107 1.723 -2.579 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.474 1.237 -3.562 1.00 0.33 H new ATOM 0 HG LEU A 23 2.907 -1.137 -3.202 1.00 0.47 H new ATOM 0 HD11 LEU A 23 0.757 -1.743 -2.167 1.00 1.28 H new ATOM 0 HD12 LEU A 23 1.852 -0.955 -1.007 1.00 1.28 H new ATOM 0 HD13 LEU A 23 0.500 -0.041 -1.715 1.00 1.28 H new ATOM 0 HD21 LEU A 23 0.846 -1.163 -4.559 1.00 1.47 H new ATOM 0 HD22 LEU A 23 0.599 0.563 -4.205 1.00 1.47 H new ATOM 0 HD23 LEU A 23 2.013 0.043 -5.152 1.00 1.47 H new ATOM 370 N GLU A 24 5.339 2.725 -1.585 1.00 0.28 N ATOM 371 CA GLU A 24 6.654 3.320 -1.760 1.00 0.39 C ATOM 372 C GLU A 24 7.592 2.866 -0.645 1.00 0.37 C ATOM 373 O GLU A 24 8.801 2.740 -0.840 1.00 0.45 O ATOM 374 CB GLU A 24 6.548 4.844 -1.782 1.00 0.54 C ATOM 375 CG GLU A 24 7.871 5.532 -2.046 1.00 1.05 C ATOM 376 CD GLU A 24 7.723 7.027 -2.228 1.00 1.60 C ATOM 377 OE1 GLU A 24 7.331 7.456 -3.333 1.00 1.84 O ATOM 378 OE2 GLU A 24 7.997 7.780 -1.271 1.00 2.46 O ATOM 0 H GLU A 24 4.610 3.382 -1.306 1.00 0.28 H new ATOM 0 HA GLU A 24 7.064 2.988 -2.714 1.00 0.39 H new ATOM 0 HB2 GLU A 24 5.833 5.141 -2.549 1.00 0.54 H new ATOM 0 HB3 GLU A 24 6.152 5.188 -0.827 1.00 0.54 H new ATOM 0 HG2 GLU A 24 8.550 5.336 -1.216 1.00 1.05 H new ATOM 0 HG3 GLU A 24 8.327 5.104 -2.939 1.00 1.05 H new ATOM 385 N THR A 25 7.019 2.597 0.522 1.00 0.40 N ATOM 386 CA THR A 25 7.788 2.111 1.657 1.00 0.49 C ATOM 387 C THR A 25 8.250 0.670 1.406 1.00 0.46 C ATOM 388 O THR A 25 9.179 0.176 2.046 1.00 0.67 O ATOM 389 CB THR A 25 6.956 2.182 2.956 1.00 0.70 C ATOM 390 OG1 THR A 25 6.384 3.491 3.095 1.00 1.15 O ATOM 391 CG2 THR A 25 7.811 1.882 4.179 1.00 1.30 C ATOM 0 H THR A 25 6.022 2.708 0.706 1.00 0.40 H new ATOM 0 HA THR A 25 8.663 2.750 1.774 1.00 0.49 H new ATOM 0 HB THR A 25 6.168 1.431 2.890 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.728 3.639 2.382 1.00 1.15 H new ATOM 0 HG21 THR A 25 7.195 1.940 5.077 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.232 0.880 4.092 1.00 1.30 H new ATOM 0 HG23 THR A 25 8.619 2.610 4.246 1.00 1.30 H new ATOM 399 N HIS A 26 7.601 0.008 0.449 1.00 0.43 N ATOM 400 CA HIS A 26 7.978 -1.346 0.059 1.00 0.55 C ATOM 401 C HIS A 26 9.225 -1.342 -0.818 1.00 0.73 C ATOM 402 O HIS A 26 9.784 -2.396 -1.118 1.00 0.98 O ATOM 403 CB HIS A 26 6.828 -2.051 -0.663 1.00 0.96 C ATOM 404 CG HIS A 26 5.887 -2.757 0.264 1.00 0.62 C ATOM 405 ND1 HIS A 26 5.976 -4.101 0.571 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.832 -2.286 0.981 1.00 0.56 C ATOM 407 CE1 HIS A 26 4.997 -4.386 1.442 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.300 -3.334 1.723 1.00 0.59 N ATOM 0 H HIS A 26 6.810 0.390 -0.070 1.00 0.43 H new ATOM 0 HA HIS A 26 8.203 -1.897 0.972 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.270 -1.317 -1.245 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.240 -2.772 -1.369 1.00 0.96 H new ATOM 0 HD1 HIS A 26 6.663 -4.758 0.202 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.469 -1.269 0.975 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.814 -5.367 1.855 1.00 0.57 H new ATOM 416 N ASP A 27 9.650 -0.161 -1.243 1.00 0.95 N ATOM 417 CA ASP A 27 10.922 -0.030 -1.938 1.00 1.42 C ATOM 418 C ASP A 27 12.036 0.059 -0.914 1.00 1.74 C ATOM 419 O ASP A 27 12.344 1.135 -0.395 1.00 2.40 O ATOM 420 CB ASP A 27 10.949 1.195 -2.852 1.00 2.12 C ATOM 421 CG ASP A 27 12.306 1.390 -3.503 1.00 2.56 C ATOM 422 OD1 ASP A 27 12.692 0.554 -4.350 1.00 2.80 O ATOM 423 OD2 ASP A 27 12.988 2.386 -3.184 1.00 3.02 O ATOM 0 H ASP A 27 9.138 0.713 -1.120 1.00 0.95 H new ATOM 0 HA ASP A 27 11.060 -0.907 -2.570 1.00 1.42 H new ATOM 0 HB2 ASP A 27 10.188 1.087 -3.625 1.00 2.12 H new ATOM 0 HB3 ASP A 27 10.693 2.083 -2.275 1.00 2.12 H new ATOM 428 N THR A 28 12.614 -1.086 -0.607 1.00 2.20 N ATOM 429 CA THR A 28 13.652 -1.175 0.398 1.00 3.03 C ATOM 430 C THR A 28 14.871 -0.352 0.008 1.00 3.69 C ATOM 431 O THR A 28 15.303 -0.355 -1.148 1.00 4.41 O ATOM 432 CB THR A 28 14.070 -2.639 0.616 1.00 3.81 C ATOM 433 OG1 THR A 28 14.400 -3.247 -0.638 1.00 4.21 O ATOM 434 CG2 THR A 28 12.953 -3.422 1.283 1.00 4.36 C ATOM 0 H THR A 28 12.378 -1.976 -1.046 1.00 2.20 H new ATOM 0 HA THR A 28 13.244 -0.774 1.326 1.00 3.03 H new ATOM 0 HB THR A 28 14.944 -2.652 1.267 1.00 3.81 H new ATOM 0 HG1 THR A 28 15.326 -3.568 -0.612 1.00 4.21 H new ATOM 0 HG21 THR A 28 13.269 -4.455 1.428 1.00 4.36 H new ATOM 0 HG22 THR A 28 12.722 -2.974 2.249 1.00 4.36 H new ATOM 0 HG23 THR A 28 12.065 -3.400 0.651 1.00 4.36 H new ATOM 442 N ASP A 29 15.402 0.377 0.979 1.00 3.99 N ATOM 443 CA ASP A 29 16.643 1.117 0.797 1.00 5.06 C ATOM 444 C ASP A 29 17.778 0.133 0.559 1.00 5.80 C ATOM 445 O ASP A 29 18.723 0.410 -0.178 1.00 6.77 O ATOM 446 CB ASP A 29 16.928 1.977 2.029 1.00 5.65 C ATOM 447 CG ASP A 29 18.228 2.747 1.927 1.00 6.63 C ATOM 448 OD1 ASP A 29 18.245 3.815 1.282 1.00 6.90 O ATOM 449 OD2 ASP A 29 19.233 2.304 2.523 1.00 7.36 O ATOM 0 H ASP A 29 14.990 0.472 1.907 1.00 3.99 H new ATOM 0 HA ASP A 29 16.553 1.777 -0.065 1.00 5.06 H new ATOM 0 HB2 ASP A 29 16.107 2.679 2.173 1.00 5.65 H new ATOM 0 HB3 ASP A 29 16.959 1.338 2.912 1.00 5.65 H new ATOM 454 N LYS A 30 17.649 -1.025 1.190 1.00 5.65 N ATOM 455 CA LYS A 30 18.558 -2.136 0.988 1.00 6.65 C ATOM 456 C LYS A 30 17.785 -3.444 1.148 1.00 6.77 C ATOM 457 O LYS A 30 17.366 -4.017 0.123 1.00 7.10 O ATOM 458 CB LYS A 30 19.713 -2.072 1.989 1.00 7.27 C ATOM 459 CG LYS A 30 20.732 -3.186 1.817 1.00 7.84 C ATOM 460 CD LYS A 30 21.444 -3.097 0.477 1.00 8.60 C ATOM 461 CE LYS A 30 22.431 -4.239 0.297 1.00 9.13 C ATOM 462 NZ LYS A 30 23.425 -4.289 1.401 1.00 9.31 N ATOM 0 H LYS A 30 16.905 -1.218 1.860 1.00 5.65 H new ATOM 0 HA LYS A 30 18.980 -2.082 -0.015 1.00 6.65 H new ATOM 0 HB2 LYS A 30 20.217 -1.111 1.887 1.00 7.27 H new ATOM 0 HB3 LYS A 30 19.309 -2.114 3.000 1.00 7.27 H new ATOM 0 HG2 LYS A 30 21.465 -3.136 2.622 1.00 7.84 H new ATOM 0 HG3 LYS A 30 20.233 -4.151 1.900 1.00 7.84 H new ATOM 0 HD2 LYS A 30 20.710 -3.118 -0.329 1.00 8.60 H new ATOM 0 HD3 LYS A 30 21.970 -2.145 0.405 1.00 8.60 H new ATOM 0 HE2 LYS A 30 21.889 -5.184 0.253 1.00 9.13 H new ATOM 0 HE3 LYS A 30 22.950 -4.124 -0.655 1.00 9.13 H new ATOM 0 HZ1 LYS A 30 24.211 -4.914 1.132 1.00 9.31 H new ATOM 0 HZ2 LYS A 30 23.790 -3.332 1.583 1.00 9.31 H new ATOM 0 HZ3 LYS A 30 22.970 -4.656 2.261 1.00 9.31 H new TER 476 LYS A 30 HETATM 477 ZN ZN A 201 2.354 -3.577 2.014 1.00 0.47 ZN