USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 169 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 Set 1.1: A 6 CYS SG : rot -136:sc= -1.16 USER MOD Set 1.2: A 9 CYS SG : rot 180:sc= 0.215 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.69 K(o=-2,f=-8!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= 0.687 K(o=-2,f=-14!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -3.3! C(o=-3.3!,f=-2.4!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 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 -75:sc= -0.294 USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0467) USER MOD Single : A 20 MET CE :methyl 159:sc= -0.162 (180deg=-0.724) USER MOD Single : A 25 THR OG1 : rot 79:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -8.325 -0.987 -0.881 1.00 0.41 N ATOM 57 CA TYR A 4 -7.373 -1.319 -1.929 1.00 0.44 C ATOM 58 C TYR A 4 -6.217 -2.139 -1.360 1.00 0.41 C ATOM 59 O TYR A 4 -5.636 -1.794 -0.332 1.00 0.53 O ATOM 60 CB TYR A 4 -6.866 -0.041 -2.596 1.00 0.59 C ATOM 61 CG TYR A 4 -7.985 0.827 -3.133 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.633 0.505 -4.320 1.00 0.96 C ATOM 63 CD2 TYR A 4 -8.409 1.953 -2.439 1.00 0.59 C ATOM 64 CE1 TYR A 4 -9.668 1.284 -4.803 1.00 1.06 C ATOM 65 CE2 TYR A 4 -9.449 2.735 -2.912 1.00 0.69 C ATOM 66 CZ TYR A 4 -10.074 2.396 -4.096 1.00 0.86 C ATOM 67 OH TYR A 4 -11.115 3.167 -4.569 1.00 1.00 O ATOM 0 HA TYR A 4 -7.872 -1.926 -2.684 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.282 0.532 -1.876 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -6.194 -0.305 -3.413 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.323 -0.368 -4.874 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -7.919 2.223 -1.515 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -10.156 1.023 -5.730 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -9.770 3.605 -2.358 1.00 0.69 H new ATOM 0 HH TYR A 4 -11.277 3.912 -3.953 1.00 1.00 H new ATOM 77 N GLN A 5 -5.897 -3.222 -2.040 1.00 0.35 N ATOM 78 CA GLN A 5 -4.933 -4.206 -1.552 1.00 0.35 C ATOM 79 C GLN A 5 -3.487 -3.788 -1.849 1.00 0.33 C ATOM 80 O GLN A 5 -3.204 -3.249 -2.918 1.00 0.47 O ATOM 81 CB GLN A 5 -5.253 -5.550 -2.212 1.00 0.46 C ATOM 82 CG GLN A 5 -4.261 -6.652 -1.904 1.00 1.38 C ATOM 83 CD GLN A 5 -4.677 -7.989 -2.489 1.00 1.75 C ATOM 84 OE1 GLN A 5 -3.828 -8.804 -2.854 1.00 2.31 O ATOM 85 NE2 GLN A 5 -5.979 -8.231 -2.565 1.00 2.27 N ATOM 0 H GLN A 5 -6.296 -3.451 -2.950 1.00 0.35 H new ATOM 0 HA GLN A 5 -5.017 -4.283 -0.468 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -6.244 -5.871 -1.892 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -5.297 -5.409 -3.292 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -3.283 -6.376 -2.297 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -4.155 -6.749 -0.824 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -6.648 -7.528 -2.251 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -6.312 -9.121 -2.937 1.00 2.27 H new ATOM 94 N CYS A 6 -2.568 -4.039 -0.907 1.00 0.26 N ATOM 95 CA CYS A 6 -1.164 -3.747 -1.131 1.00 0.31 C ATOM 96 C CYS A 6 -0.585 -4.835 -2.015 1.00 0.35 C ATOM 97 O CYS A 6 -0.793 -6.020 -1.751 1.00 0.35 O ATOM 98 CB CYS A 6 -0.436 -3.724 0.202 1.00 0.29 C ATOM 99 SG CYS A 6 1.253 -3.076 0.177 1.00 0.45 S ATOM 0 H CYS A 6 -2.778 -4.440 0.007 1.00 0.26 H new ATOM 0 HA CYS A 6 -1.050 -2.776 -1.613 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -1.021 -3.128 0.902 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.407 -4.740 0.595 1.00 0.29 H new ATOM 0 HG CYS A 6 2.025 -3.848 0.883 1.00 0.45 H new ATOM 104 N ASP A 7 0.158 -4.424 -3.036 1.00 0.49 N ATOM 105 CA ASP A 7 0.589 -5.314 -4.114 1.00 0.62 C ATOM 106 C ASP A 7 1.349 -6.540 -3.608 1.00 0.58 C ATOM 107 O ASP A 7 1.323 -7.587 -4.247 1.00 0.75 O ATOM 108 CB ASP A 7 1.462 -4.545 -5.113 1.00 0.84 C ATOM 109 CG ASP A 7 1.765 -5.355 -6.360 1.00 1.60 C ATOM 110 OD1 ASP A 7 0.834 -5.585 -7.162 1.00 1.86 O ATOM 111 OD2 ASP A 7 2.930 -5.764 -6.549 1.00 2.46 O ATOM 0 H ASP A 7 0.481 -3.462 -3.142 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.316 -5.675 -4.602 1.00 0.62 H new ATOM 0 HB2 ASP A 7 0.957 -3.622 -5.397 1.00 0.84 H new ATOM 0 HB3 ASP A 7 2.398 -4.262 -4.631 1.00 0.84 H new ATOM 116 N TYR A 8 2.013 -6.429 -2.463 1.00 0.45 N ATOM 117 CA TYR A 8 2.843 -7.530 -1.985 1.00 0.53 C ATOM 118 C TYR A 8 2.238 -8.160 -0.743 1.00 0.55 C ATOM 119 O TYR A 8 2.694 -9.204 -0.280 1.00 0.74 O ATOM 120 CB TYR A 8 4.257 -7.053 -1.637 1.00 0.58 C ATOM 121 CG TYR A 8 4.803 -5.977 -2.545 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.139 -6.241 -3.868 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.980 -4.687 -2.069 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.637 -5.245 -4.687 1.00 0.90 C ATOM 125 CE2 TYR A 8 5.475 -3.689 -2.879 1.00 0.87 C ATOM 126 CZ TYR A 8 5.802 -3.972 -4.187 1.00 0.81 C ATOM 127 OH TYR A 8 6.291 -2.977 -5.000 1.00 1.01 O ATOM 0 H TYR A 8 1.995 -5.607 -1.859 1.00 0.45 H new ATOM 0 HA TYR A 8 2.893 -8.262 -2.792 1.00 0.53 H new ATOM 0 HB2 TYR A 8 4.258 -6.680 -0.613 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.931 -7.909 -1.665 1.00 0.58 H new ATOM 0 HD1 TYR A 8 5.009 -7.238 -4.261 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.725 -4.460 -1.044 1.00 0.73 H new ATOM 0 HE1 TYR A 8 5.895 -5.464 -5.713 1.00 0.90 H new ATOM 0 HE2 TYR A 8 5.606 -2.690 -2.491 1.00 0.87 H new ATOM 0 HH TYR A 8 6.346 -2.139 -4.495 1.00 1.01 H new ATOM 137 N CYS A 9 1.215 -7.520 -0.203 1.00 0.41 N ATOM 138 CA CYS A 9 0.765 -7.838 1.138 1.00 0.42 C ATOM 139 C CYS A 9 -0.598 -8.510 1.188 1.00 0.39 C ATOM 140 O CYS A 9 -0.831 -9.394 2.010 1.00 0.49 O ATOM 141 CB CYS A 9 0.741 -6.549 1.925 1.00 0.40 C ATOM 142 SG CYS A 9 2.373 -5.883 2.248 1.00 0.66 S ATOM 0 H CYS A 9 0.685 -6.783 -0.669 1.00 0.41 H new ATOM 0 HA CYS A 9 1.457 -8.564 1.565 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.156 -5.809 1.379 1.00 0.40 H new ATOM 0 HB3 CYS A 9 0.232 -6.720 2.874 1.00 0.40 H new ATOM 0 HG CYS A 9 2.265 -4.778 2.924 1.00 0.66 H new ATOM 147 N GLY A 10 -1.506 -8.085 0.329 1.00 0.33 N ATOM 148 CA GLY A 10 -2.858 -8.589 0.400 1.00 0.39 C ATOM 149 C GLY A 10 -3.718 -7.770 1.345 1.00 0.32 C ATOM 150 O GLY A 10 -4.946 -7.793 1.255 1.00 0.53 O ATOM 0 H GLY A 10 -1.334 -7.405 -0.412 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.302 -8.579 -0.595 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.842 -9.627 0.732 1.00 0.39 H new ATOM 154 N ARG A 11 -3.067 -7.034 2.244 1.00 0.13 N ATOM 155 CA ARG A 11 -3.756 -6.189 3.202 1.00 0.18 C ATOM 156 C ARG A 11 -4.504 -5.077 2.486 1.00 0.20 C ATOM 157 O ARG A 11 -3.981 -4.462 1.553 1.00 0.22 O ATOM 158 CB ARG A 11 -2.751 -5.598 4.194 1.00 0.24 C ATOM 159 CG ARG A 11 -3.372 -4.613 5.164 1.00 0.42 C ATOM 160 CD ARG A 11 -2.371 -4.150 6.204 1.00 1.08 C ATOM 161 NE ARG A 11 -2.960 -3.211 7.161 1.00 1.64 N ATOM 162 CZ ARG A 11 -2.817 -3.312 8.483 1.00 2.46 C ATOM 163 NH1 ARG A 11 -2.091 -4.298 8.998 1.00 2.94 N ATOM 164 NH2 ARG A 11 -3.387 -2.417 9.284 1.00 3.19 N ATOM 0 H ARG A 11 -2.050 -7.010 2.324 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.479 -6.795 3.749 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.288 -6.408 4.757 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -1.955 -5.099 3.640 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -3.753 -3.752 4.615 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.225 -5.077 5.660 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -1.981 -5.015 6.740 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -1.526 -3.676 5.706 1.00 1.08 H new ATOM 0 HE ARG A 11 -3.512 -2.435 6.795 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -1.643 -4.977 8.382 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -1.981 -4.376 10.009 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -3.934 -1.653 8.887 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -3.277 -2.495 10.295 1.00 3.19 H new ATOM 178 N SER A 12 -5.723 -4.827 2.933 1.00 0.28 N ATOM 179 CA SER A 12 -6.591 -3.849 2.303 1.00 0.33 C ATOM 180 C SER A 12 -6.496 -2.495 3.002 1.00 0.28 C ATOM 181 O SER A 12 -6.910 -2.348 4.151 1.00 0.35 O ATOM 182 CB SER A 12 -8.036 -4.350 2.345 1.00 0.50 C ATOM 183 OG SER A 12 -8.129 -5.692 1.886 1.00 1.23 O ATOM 0 H SER A 12 -6.137 -5.295 3.740 1.00 0.28 H new ATOM 0 HA SER A 12 -6.271 -3.720 1.269 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.417 -4.284 3.364 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.664 -3.708 1.728 1.00 0.50 H new ATOM 0 HG SER A 12 -9.063 -5.987 1.925 1.00 1.23 H new ATOM 189 N PHE A 13 -5.940 -1.513 2.309 1.00 0.22 N ATOM 190 CA PHE A 13 -5.896 -0.153 2.811 1.00 0.21 C ATOM 191 C PHE A 13 -7.048 0.626 2.209 1.00 0.24 C ATOM 192 O PHE A 13 -7.180 0.710 0.988 1.00 0.36 O ATOM 193 CB PHE A 13 -4.568 0.516 2.453 1.00 0.24 C ATOM 194 CG PHE A 13 -3.350 -0.232 2.922 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.829 -1.269 2.169 1.00 0.37 C ATOM 196 CD2 PHE A 13 -2.718 0.112 4.105 1.00 0.42 C ATOM 197 CE1 PHE A 13 -1.706 -1.950 2.587 1.00 0.38 C ATOM 198 CE2 PHE A 13 -1.586 -0.563 4.527 1.00 0.47 C ATOM 199 CZ PHE A 13 -1.079 -1.597 3.765 1.00 0.32 C ATOM 0 H PHE A 13 -5.511 -1.637 1.392 1.00 0.22 H new ATOM 0 HA PHE A 13 -5.982 -0.168 3.897 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.514 0.632 1.371 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.552 1.518 2.882 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.308 -1.548 1.242 1.00 0.37 H new ATOM 0 HD2 PHE A 13 -3.114 0.917 4.706 1.00 0.42 H new ATOM 0 HE1 PHE A 13 -1.316 -2.762 1.991 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -1.100 -0.282 5.450 1.00 0.47 H new ATOM 0 HZ PHE A 13 -0.196 -2.127 4.089 1.00 0.32 H new ATOM 209 N SER A 14 -7.885 1.186 3.061 1.00 0.26 N ATOM 210 CA SER A 14 -9.067 1.896 2.604 1.00 0.31 C ATOM 211 C SER A 14 -8.717 3.320 2.186 1.00 0.24 C ATOM 212 O SER A 14 -9.596 4.144 1.937 1.00 0.32 O ATOM 213 CB SER A 14 -10.127 1.897 3.703 1.00 0.48 C ATOM 214 OG SER A 14 -10.410 0.572 4.123 1.00 1.51 O ATOM 0 H SER A 14 -7.769 1.164 4.074 1.00 0.26 H new ATOM 0 HA SER A 14 -9.468 1.383 1.730 1.00 0.31 H new ATOM 0 HB2 SER A 14 -9.779 2.487 4.551 1.00 0.48 H new ATOM 0 HB3 SER A 14 -11.038 2.371 3.337 1.00 0.48 H new ATOM 0 HG SER A 14 -11.090 0.591 4.829 1.00 1.51 H new ATOM 220 N ASP A 15 -7.424 3.596 2.095 1.00 0.20 N ATOM 221 CA ASP A 15 -6.953 4.906 1.675 1.00 0.28 C ATOM 222 C ASP A 15 -5.860 4.750 0.630 1.00 0.23 C ATOM 223 O ASP A 15 -4.744 4.329 0.941 1.00 0.26 O ATOM 224 CB ASP A 15 -6.436 5.710 2.866 1.00 0.44 C ATOM 225 CG ASP A 15 -6.028 7.114 2.476 1.00 1.18 C ATOM 226 OD1 ASP A 15 -4.857 7.316 2.100 1.00 1.92 O ATOM 227 OD2 ASP A 15 -6.874 8.025 2.549 1.00 1.50 O ATOM 0 H ASP A 15 -6.682 2.929 2.307 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.791 5.451 1.240 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -7.209 5.758 3.632 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.582 5.195 3.307 1.00 0.44 H new ATOM 232 N PRO A 16 -6.172 5.082 -0.629 1.00 0.28 N ATOM 233 CA PRO A 16 -5.255 4.883 -1.760 1.00 0.33 C ATOM 234 C PRO A 16 -3.993 5.738 -1.666 1.00 0.30 C ATOM 235 O PRO A 16 -2.946 5.370 -2.196 1.00 0.36 O ATOM 236 CB PRO A 16 -6.088 5.299 -2.975 1.00 0.47 C ATOM 237 CG PRO A 16 -7.150 6.192 -2.430 1.00 0.50 C ATOM 238 CD PRO A 16 -7.451 5.679 -1.053 1.00 0.38 C ATOM 0 HA PRO A 16 -4.892 3.856 -1.800 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.477 5.818 -3.713 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.520 4.431 -3.473 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -6.810 7.227 -2.396 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.040 6.169 -3.059 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.763 6.481 -0.384 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.255 4.943 -1.064 1.00 0.38 H new ATOM 246 N THR A 17 -4.095 6.868 -0.976 1.00 0.30 N ATOM 247 CA THR A 17 -2.991 7.810 -0.874 1.00 0.36 C ATOM 248 C THR A 17 -1.936 7.321 0.117 1.00 0.29 C ATOM 249 O THR A 17 -0.739 7.347 -0.171 1.00 0.29 O ATOM 250 CB THR A 17 -3.505 9.194 -0.442 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.627 9.555 -1.254 1.00 1.12 O ATOM 252 CG2 THR A 17 -2.419 10.251 -0.582 1.00 1.12 C ATOM 0 H THR A 17 -4.937 7.154 -0.477 1.00 0.30 H new ATOM 0 HA THR A 17 -2.530 7.888 -1.859 1.00 0.36 H new ATOM 0 HB THR A 17 -3.799 9.142 0.606 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.959 10.436 -0.981 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.811 11.219 -0.270 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.569 9.984 0.045 1.00 1.12 H new ATOM 0 HG23 THR A 17 -2.099 10.308 -1.622 1.00 1.12 H new ATOM 260 N SER A 18 -2.375 6.861 1.276 1.00 0.29 N ATOM 261 CA SER A 18 -1.447 6.365 2.276 1.00 0.30 C ATOM 262 C SER A 18 -0.962 4.972 1.922 1.00 0.26 C ATOM 263 O SER A 18 0.172 4.611 2.224 1.00 0.33 O ATOM 264 CB SER A 18 -2.079 6.388 3.667 1.00 0.40 C ATOM 265 OG SER A 18 -3.347 5.760 3.659 1.00 1.17 O ATOM 0 H SER A 18 -3.358 6.821 1.546 1.00 0.29 H new ATOM 0 HA SER A 18 -0.582 7.028 2.290 1.00 0.30 H new ATOM 0 HB2 SER A 18 -1.424 5.883 4.376 1.00 0.40 H new ATOM 0 HB3 SER A 18 -2.182 7.419 4.006 1.00 0.40 H new ATOM 0 HG SER A 18 -4.004 6.354 3.239 1.00 1.17 H new ATOM 271 N LYS A 19 -1.810 4.197 1.256 1.00 0.22 N ATOM 272 CA LYS A 19 -1.399 2.928 0.709 1.00 0.24 C ATOM 273 C LYS A 19 -0.377 3.155 -0.403 1.00 0.22 C ATOM 274 O LYS A 19 0.404 2.265 -0.744 1.00 0.27 O ATOM 275 CB LYS A 19 -2.630 2.182 0.199 1.00 0.28 C ATOM 276 CG LYS A 19 -2.358 1.253 -0.958 1.00 0.36 C ATOM 277 CD LYS A 19 -3.644 0.796 -1.591 1.00 0.77 C ATOM 278 CE LYS A 19 -3.373 -0.167 -2.713 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.741 0.487 -3.888 1.00 1.21 N ATOM 0 H LYS A 19 -2.787 4.434 1.086 1.00 0.22 H new ATOM 0 HA LYS A 19 -0.924 2.319 1.478 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.057 1.606 1.020 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.382 2.910 -0.104 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.742 1.761 -1.701 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -1.791 0.389 -0.611 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -4.275 0.319 -0.841 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -4.195 1.657 -1.970 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -2.723 -0.965 -2.353 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -4.309 -0.633 -3.021 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.699 -0.186 -4.679 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -3.303 1.316 -4.168 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -1.777 0.790 -3.640 1.00 1.21 H new ATOM 293 N MET A 20 -0.351 4.373 -0.928 1.00 0.21 N ATOM 294 CA MET A 20 0.546 4.702 -2.021 1.00 0.24 C ATOM 295 C MET A 20 1.943 4.923 -1.474 1.00 0.19 C ATOM 296 O MET A 20 2.911 4.339 -1.955 1.00 0.21 O ATOM 297 CB MET A 20 0.068 5.944 -2.767 1.00 0.33 C ATOM 298 CG MET A 20 0.731 6.122 -4.122 1.00 0.74 C ATOM 299 SD MET A 20 0.307 4.800 -5.275 1.00 1.56 S ATOM 300 CE MET A 20 -1.463 5.039 -5.424 1.00 1.69 C ATOM 0 H MET A 20 -0.939 5.145 -0.614 1.00 0.21 H new ATOM 0 HA MET A 20 0.557 3.872 -2.728 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.012 5.885 -2.903 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.264 6.825 -2.156 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.432 7.080 -4.547 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.813 6.154 -3.993 1.00 0.74 H new ATOM 0 HE1 MET A 20 -1.816 4.577 -6.346 1.00 1.69 H new ATOM 0 HE2 MET A 20 -1.965 4.580 -4.572 1.00 1.69 H new ATOM 0 HE3 MET A 20 -1.686 6.106 -5.444 1.00 1.69 H new ATOM 310 N ARG A 21 2.032 5.749 -0.442 1.00 0.20 N ATOM 311 CA ARG A 21 3.292 5.971 0.249 1.00 0.23 C ATOM 312 C ARG A 21 3.759 4.680 0.903 1.00 0.17 C ATOM 313 O ARG A 21 4.956 4.415 0.985 1.00 0.19 O ATOM 314 CB ARG A 21 3.137 7.073 1.292 1.00 0.37 C ATOM 315 CG ARG A 21 2.813 8.428 0.686 1.00 1.22 C ATOM 316 CD ARG A 21 3.933 8.908 -0.229 1.00 1.67 C ATOM 317 NE ARG A 21 3.587 10.147 -0.915 1.00 2.44 N ATOM 318 CZ ARG A 21 3.708 11.357 -0.375 1.00 3.16 C ATOM 319 NH1 ARG A 21 4.196 11.502 0.854 1.00 3.33 N ATOM 320 NH2 ARG A 21 3.345 12.421 -1.069 1.00 4.15 N ATOM 0 H ARG A 21 1.245 6.277 -0.065 1.00 0.20 H new ATOM 0 HA ARG A 21 4.042 6.288 -0.476 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.347 6.796 1.990 1.00 0.37 H new ATOM 0 HB3 ARG A 21 4.059 7.151 1.869 1.00 0.37 H new ATOM 0 HG2 ARG A 21 1.882 8.363 0.122 1.00 1.22 H new ATOM 0 HG3 ARG A 21 2.654 9.156 1.482 1.00 1.22 H new ATOM 0 HD2 ARG A 21 4.840 9.059 0.357 1.00 1.67 H new ATOM 0 HD3 ARG A 21 4.155 8.136 -0.966 1.00 1.67 H new ATOM 0 HE ARG A 21 3.230 10.082 -1.868 1.00 2.44 H new ATOM 0 HH11 ARG A 21 4.481 10.682 1.390 1.00 3.33 H new ATOM 0 HH12 ARG A 21 4.286 12.433 1.261 1.00 3.33 H new ATOM 0 HH21 ARG A 21 2.974 12.312 -2.013 1.00 4.15 H new ATOM 0 HH22 ARG A 21 3.435 13.351 -0.661 1.00 4.15 H new ATOM 334 N HIS A 22 2.797 3.880 1.353 1.00 0.17 N ATOM 335 CA HIS A 22 3.078 2.566 1.914 1.00 0.18 C ATOM 336 C HIS A 22 3.728 1.665 0.864 1.00 0.17 C ATOM 337 O HIS A 22 4.699 0.965 1.150 1.00 0.21 O ATOM 338 CB HIS A 22 1.781 1.936 2.436 1.00 0.25 C ATOM 339 CG HIS A 22 1.940 0.538 2.926 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.414 0.214 4.170 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.662 -0.634 2.306 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.412 -1.115 4.278 1.00 0.43 C ATOM 343 NE2 HIS A 22 1.961 -1.687 3.165 1.00 0.36 N ATOM 0 H HIS A 22 1.807 4.124 1.339 1.00 0.17 H new ATOM 0 HA HIS A 22 3.775 2.677 2.745 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.391 2.552 3.246 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.037 1.948 1.639 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.715 0.873 4.887 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.271 -0.735 1.304 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.735 -1.657 5.155 1.00 0.43 H new ATOM 351 N LEU A 23 3.191 1.701 -0.351 1.00 0.20 N ATOM 352 CA LEU A 23 3.739 0.928 -1.460 1.00 0.26 C ATOM 353 C LEU A 23 5.184 1.348 -1.718 1.00 0.29 C ATOM 354 O LEU A 23 6.058 0.513 -1.955 1.00 0.40 O ATOM 355 CB LEU A 23 2.888 1.144 -2.723 1.00 0.33 C ATOM 356 CG LEU A 23 2.441 -0.126 -3.453 1.00 0.47 C ATOM 357 CD1 LEU A 23 3.640 -0.923 -3.936 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.558 -0.982 -2.556 1.00 1.47 C ATOM 0 H LEU A 23 2.373 2.260 -0.593 1.00 0.20 H new ATOM 0 HA LEU A 23 3.719 -0.131 -1.203 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.000 1.713 -2.447 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.457 1.760 -3.420 1.00 0.33 H new ATOM 0 HG LEU A 23 1.858 0.174 -4.323 1.00 0.47 H new ATOM 0 HD11 LEU A 23 3.297 -1.820 -4.451 1.00 1.28 H new ATOM 0 HD12 LEU A 23 4.230 -0.314 -4.621 1.00 1.28 H new ATOM 0 HD13 LEU A 23 4.255 -1.208 -3.083 1.00 1.28 H new ATOM 0 HD21 LEU A 23 1.252 -1.879 -3.095 1.00 1.47 H new ATOM 0 HD22 LEU A 23 2.114 -1.267 -1.663 1.00 1.47 H new ATOM 0 HD23 LEU A 23 0.674 -0.414 -2.266 1.00 1.47 H new ATOM 370 N GLU A 24 5.421 2.652 -1.643 1.00 0.28 N ATOM 371 CA GLU A 24 6.758 3.213 -1.803 1.00 0.39 C ATOM 372 C GLU A 24 7.668 2.798 -0.649 1.00 0.37 C ATOM 373 O GLU A 24 8.863 2.570 -0.837 1.00 0.45 O ATOM 374 CB GLU A 24 6.677 4.737 -1.869 1.00 0.54 C ATOM 375 CG GLU A 24 5.788 5.252 -2.987 1.00 1.05 C ATOM 376 CD GLU A 24 6.386 5.043 -4.359 1.00 1.60 C ATOM 377 OE1 GLU A 24 6.411 3.881 -4.821 1.00 2.46 O ATOM 378 OE2 GLU A 24 6.852 6.026 -4.973 1.00 1.84 O ATOM 0 H GLU A 24 4.696 3.348 -1.470 1.00 0.28 H new ATOM 0 HA GLU A 24 7.180 2.828 -2.731 1.00 0.39 H new ATOM 0 HB2 GLU A 24 6.304 5.114 -0.917 1.00 0.54 H new ATOM 0 HB3 GLU A 24 7.681 5.140 -2.000 1.00 0.54 H new ATOM 0 HG2 GLU A 24 4.822 4.749 -2.937 1.00 1.05 H new ATOM 0 HG3 GLU A 24 5.602 6.315 -2.836 1.00 1.05 H new ATOM 385 N THR A 25 7.091 2.690 0.543 1.00 0.40 N ATOM 386 CA THR A 25 7.844 2.333 1.741 1.00 0.49 C ATOM 387 C THR A 25 8.356 0.893 1.659 1.00 0.46 C ATOM 388 O THR A 25 9.370 0.544 2.266 1.00 0.67 O ATOM 389 CB THR A 25 6.982 2.517 3.010 1.00 0.70 C ATOM 390 OG1 THR A 25 6.491 3.863 3.073 1.00 1.15 O ATOM 391 CG2 THR A 25 7.777 2.220 4.271 1.00 1.30 C ATOM 0 H THR A 25 6.096 2.846 0.706 1.00 0.40 H new ATOM 0 HA THR A 25 8.702 3.003 1.803 1.00 0.49 H new ATOM 0 HB THR A 25 6.151 1.815 2.951 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.721 3.959 2.474 1.00 1.15 H new ATOM 0 HG21 THR A 25 7.140 2.359 5.144 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.133 1.190 4.242 1.00 1.30 H new ATOM 0 HG23 THR A 25 8.629 2.897 4.332 1.00 1.30 H new ATOM 399 N HIS A 26 7.668 0.062 0.890 1.00 0.43 N ATOM 400 CA HIS A 26 8.108 -1.311 0.679 1.00 0.55 C ATOM 401 C HIS A 26 9.380 -1.339 -0.160 1.00 0.73 C ATOM 402 O HIS A 26 10.182 -2.267 -0.067 1.00 0.98 O ATOM 403 CB HIS A 26 7.012 -2.143 0.011 1.00 0.96 C ATOM 404 CG HIS A 26 5.967 -2.635 0.968 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.174 -3.671 1.857 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.696 -2.203 1.190 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.051 -3.824 2.571 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.140 -2.967 2.213 1.00 0.59 N ATOM 0 H HIS A 26 6.807 0.312 0.404 1.00 0.43 H new ATOM 0 HA HIS A 26 8.321 -1.751 1.654 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.532 -1.543 -0.762 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.469 -2.998 -0.487 1.00 0.96 H new ATOM 0 HD2 HIS A 26 4.201 -1.402 0.661 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.919 -4.565 3.346 1.00 0.57 H new ATOM 0 HE2 HIS A 26 3.203 -2.873 2.605 1.00 0.59 H new