USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=11 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 -143:sc= -0.0481 USER MOD Set 1.2: A 9 CYS SG : rot 143:sc= 0.866 USER MOD Set 1.3: A 22 HIS : no HE2:sc= 1.14 K(o=1.6,f=-14!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -0.356 K(o=1.6,f=-6.4!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0642 K(o=-0.064,f=-1.4!) 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 -40:sc= 0.565 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+ -176:sc= 1.05 (180deg=1.03) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 72:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -8.382 -0.862 -1.246 1.00 0.41 N ATOM 57 CA TYR A 4 -7.448 -1.232 -2.296 1.00 0.44 C ATOM 58 C TYR A 4 -6.338 -2.100 -1.716 1.00 0.41 C ATOM 59 O TYR A 4 -5.683 -1.707 -0.753 1.00 0.53 O ATOM 60 CB TYR A 4 -6.854 0.026 -2.925 1.00 0.59 C ATOM 61 CG TYR A 4 -7.886 1.048 -3.354 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.621 0.883 -4.524 1.00 0.96 C ATOM 63 CD2 TYR A 4 -8.127 2.179 -2.582 1.00 0.59 C ATOM 64 CE1 TYR A 4 -9.563 1.817 -4.913 1.00 1.06 C ATOM 65 CE2 TYR A 4 -9.067 3.115 -2.964 1.00 0.69 C ATOM 66 CZ TYR A 4 -9.783 2.929 -4.128 1.00 0.86 C ATOM 67 OH TYR A 4 -10.719 3.862 -4.509 1.00 1.00 O ATOM 0 HA TYR A 4 -7.976 -1.798 -3.064 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.174 0.490 -2.211 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -6.259 -0.260 -3.792 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.453 0.011 -5.138 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -7.570 2.328 -1.669 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -10.123 1.677 -5.826 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -9.241 3.989 -2.354 1.00 0.69 H new ATOM 0 HH TYR A 4 -10.751 4.583 -3.846 1.00 1.00 H new ATOM 77 N GLN A 5 -6.128 -3.273 -2.296 1.00 0.35 N ATOM 78 CA GLN A 5 -5.176 -4.227 -1.737 1.00 0.35 C ATOM 79 C GLN A 5 -3.732 -3.820 -2.028 1.00 0.33 C ATOM 80 O GLN A 5 -3.462 -3.009 -2.915 1.00 0.47 O ATOM 81 CB GLN A 5 -5.424 -5.635 -2.286 1.00 0.46 C ATOM 82 CG GLN A 5 -5.016 -5.810 -3.742 1.00 1.38 C ATOM 83 CD GLN A 5 -4.957 -7.269 -4.156 1.00 1.75 C ATOM 84 OE1 GLN A 5 -4.702 -8.149 -3.334 1.00 2.31 O ATOM 85 NE2 GLN A 5 -5.167 -7.536 -5.438 1.00 2.27 N ATOM 0 H GLN A 5 -6.598 -3.587 -3.145 1.00 0.35 H new ATOM 0 HA GLN A 5 -5.327 -4.228 -0.658 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -4.876 -6.354 -1.676 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -6.483 -5.873 -2.185 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -5.724 -5.282 -4.381 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -4.040 -5.351 -3.901 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -5.376 -6.779 -6.089 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -5.120 -8.498 -5.773 1.00 2.27 H new ATOM 94 N CYS A 6 -2.814 -4.362 -1.245 1.00 0.26 N ATOM 95 CA CYS A 6 -1.400 -4.220 -1.510 1.00 0.31 C ATOM 96 C CYS A 6 -0.838 -5.564 -1.945 1.00 0.35 C ATOM 97 O CYS A 6 -0.912 -6.539 -1.196 1.00 0.35 O ATOM 98 CB CYS A 6 -0.690 -3.726 -0.257 1.00 0.29 C ATOM 99 SG CYS A 6 1.111 -3.655 -0.389 1.00 0.45 S ATOM 0 H CYS A 6 -3.031 -4.910 -0.412 1.00 0.26 H new ATOM 0 HA CYS A 6 -1.243 -3.493 -2.306 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -1.062 -2.731 -0.013 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.954 -4.378 0.575 1.00 0.29 H new ATOM 0 HG CYS A 6 1.643 -4.004 0.745 1.00 0.45 H new ATOM 104 N ASP A 7 -0.266 -5.605 -3.139 1.00 0.49 N ATOM 105 CA ASP A 7 0.189 -6.859 -3.752 1.00 0.62 C ATOM 106 C ASP A 7 1.324 -7.515 -2.962 1.00 0.58 C ATOM 107 O ASP A 7 1.662 -8.674 -3.191 1.00 0.75 O ATOM 108 CB ASP A 7 0.630 -6.601 -5.199 1.00 0.84 C ATOM 109 CG ASP A 7 0.878 -7.882 -5.981 1.00 1.60 C ATOM 110 OD1 ASP A 7 -0.103 -8.520 -6.424 1.00 1.86 O ATOM 111 OD2 ASP A 7 2.059 -8.260 -6.150 1.00 2.46 O ATOM 0 H ASP A 7 -0.102 -4.778 -3.714 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.651 -7.553 -3.741 1.00 0.62 H new ATOM 0 HB2 ASP A 7 -0.135 -6.014 -5.707 1.00 0.84 H new ATOM 0 HB3 ASP A 7 1.541 -6.002 -5.194 1.00 0.84 H new ATOM 116 N TYR A 8 1.896 -6.790 -2.010 1.00 0.45 N ATOM 117 CA TYR A 8 3.003 -7.325 -1.227 1.00 0.53 C ATOM 118 C TYR A 8 2.496 -7.725 0.144 1.00 0.55 C ATOM 119 O TYR A 8 3.045 -8.602 0.806 1.00 0.74 O ATOM 120 CB TYR A 8 4.108 -6.280 -1.047 1.00 0.58 C ATOM 121 CG TYR A 8 4.512 -5.559 -2.309 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.481 -6.090 -3.146 1.00 0.82 C ATOM 123 CD2 TYR A 8 3.913 -4.362 -2.673 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.851 -5.447 -4.306 1.00 0.90 C ATOM 125 CE2 TYR A 8 4.275 -3.710 -3.834 1.00 0.87 C ATOM 126 CZ TYR A 8 5.272 -4.210 -4.613 1.00 0.81 C ATOM 127 OH TYR A 8 5.608 -3.607 -5.805 1.00 1.01 O ATOM 0 H TYR A 8 1.616 -5.841 -1.763 1.00 0.45 H new ATOM 0 HA TYR A 8 3.411 -8.185 -1.758 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.776 -5.543 -0.316 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.987 -6.770 -0.629 1.00 0.58 H new ATOM 0 HD1 TYR A 8 5.954 -7.025 -2.884 1.00 0.82 H new ATOM 0 HD2 TYR A 8 3.152 -3.934 -2.038 1.00 0.73 H new ATOM 0 HE1 TYR A 8 6.578 -5.891 -4.970 1.00 0.90 H new ATOM 0 HE2 TYR A 8 3.767 -2.802 -4.124 1.00 0.87 H new ATOM 0 HH TYR A 8 5.131 -2.755 -5.887 1.00 1.01 H new ATOM 137 N CYS A 9 1.432 -7.061 0.553 1.00 0.41 N ATOM 138 CA CYS A 9 0.900 -7.209 1.890 1.00 0.42 C ATOM 139 C CYS A 9 -0.216 -8.239 1.949 1.00 0.39 C ATOM 140 O CYS A 9 -0.291 -9.040 2.875 1.00 0.49 O ATOM 141 CB CYS A 9 0.346 -5.870 2.347 1.00 0.40 C ATOM 142 SG CYS A 9 1.527 -4.761 3.124 1.00 0.66 S ATOM 0 H CYS A 9 0.914 -6.405 -0.032 1.00 0.41 H new ATOM 0 HA CYS A 9 1.709 -7.547 2.537 1.00 0.42 H new ATOM 0 HB2 CYS A 9 -0.087 -5.363 1.484 1.00 0.40 H new ATOM 0 HB3 CYS A 9 -0.467 -6.055 3.049 1.00 0.40 H new ATOM 0 HG CYS A 9 1.263 -3.536 2.780 1.00 0.66 H new ATOM 147 N GLY A 10 -1.075 -8.215 0.943 1.00 0.33 N ATOM 148 CA GLY A 10 -2.321 -8.940 1.025 1.00 0.39 C ATOM 149 C GLY A 10 -3.316 -8.192 1.889 1.00 0.32 C ATOM 150 O GLY A 10 -4.366 -8.717 2.253 1.00 0.53 O ATOM 0 H GLY A 10 -0.930 -7.706 0.071 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -2.733 -9.081 0.026 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.144 -9.932 1.440 1.00 0.39 H new ATOM 154 N ARG A 11 -2.972 -6.946 2.207 1.00 0.13 N ATOM 155 CA ARG A 11 -3.779 -6.109 3.075 1.00 0.18 C ATOM 156 C ARG A 11 -4.415 -4.992 2.266 1.00 0.20 C ATOM 157 O ARG A 11 -3.745 -4.324 1.476 1.00 0.22 O ATOM 158 CB ARG A 11 -2.910 -5.536 4.197 1.00 0.24 C ATOM 159 CG ARG A 11 -3.599 -4.488 5.053 1.00 0.42 C ATOM 160 CD ARG A 11 -2.867 -4.261 6.369 1.00 1.08 C ATOM 161 NE ARG A 11 -1.410 -4.229 6.209 1.00 1.64 N ATOM 162 CZ ARG A 11 -0.624 -3.258 6.677 1.00 2.46 C ATOM 163 NH1 ARG A 11 -1.152 -2.222 7.319 1.00 2.94 N ATOM 164 NH2 ARG A 11 0.694 -3.344 6.535 1.00 3.19 N ATOM 0 H ARG A 11 -2.124 -6.493 1.867 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.572 -6.708 3.522 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.582 -6.353 4.839 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.014 -5.097 3.758 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -3.656 -3.549 4.502 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.623 -4.801 5.256 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -3.201 -3.321 6.808 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -3.134 -5.052 7.069 1.00 1.08 H new ATOM 0 HE ARG A 11 -0.968 -4.999 5.707 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -2.161 -2.167 7.455 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -0.548 -1.481 7.676 1.00 2.94 H new ATOM 0 HH21 ARG A 11 1.105 -4.152 6.068 1.00 3.19 H new ATOM 0 HH22 ARG A 11 1.295 -2.602 6.893 1.00 3.19 H new ATOM 178 N SER A 12 -5.702 -4.811 2.465 1.00 0.28 N ATOM 179 CA SER A 12 -6.465 -3.817 1.739 1.00 0.33 C ATOM 180 C SER A 12 -6.515 -2.507 2.514 1.00 0.28 C ATOM 181 O SER A 12 -7.032 -2.451 3.630 1.00 0.35 O ATOM 182 CB SER A 12 -7.879 -4.337 1.495 1.00 0.50 C ATOM 183 OG SER A 12 -7.848 -5.636 0.931 1.00 1.23 O ATOM 0 H SER A 12 -6.251 -5.349 3.136 1.00 0.28 H new ATOM 0 HA SER A 12 -5.978 -3.629 0.782 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.431 -4.357 2.435 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.410 -3.659 0.828 1.00 0.50 H new ATOM 0 HG SER A 12 -8.764 -5.951 0.784 1.00 1.23 H new ATOM 189 N PHE A 13 -5.972 -1.463 1.918 1.00 0.22 N ATOM 190 CA PHE A 13 -5.998 -0.145 2.513 1.00 0.21 C ATOM 191 C PHE A 13 -7.124 0.658 1.890 1.00 0.24 C ATOM 192 O PHE A 13 -7.175 0.829 0.672 1.00 0.36 O ATOM 193 CB PHE A 13 -4.663 0.576 2.300 1.00 0.24 C ATOM 194 CG PHE A 13 -3.457 -0.230 2.696 1.00 0.22 C ATOM 195 CD1 PHE A 13 -3.013 -0.230 4.009 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.773 -0.993 1.765 1.00 0.37 C ATOM 197 CE1 PHE A 13 -1.910 -0.972 4.385 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.667 -1.737 2.134 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.215 -1.716 3.411 1.00 0.32 C ATOM 0 H PHE A 13 -5.503 -1.506 1.013 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.162 -0.244 3.586 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.574 0.849 1.249 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.669 1.504 2.871 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.536 0.358 4.748 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -3.107 -1.007 0.738 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.584 -0.982 5.415 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -1.159 -2.341 1.397 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.326 -2.267 3.681 1.00 0.32 H new ATOM 209 N SER A 14 -8.031 1.143 2.718 1.00 0.26 N ATOM 210 CA SER A 14 -9.137 1.958 2.246 1.00 0.31 C ATOM 211 C SER A 14 -8.683 3.408 2.095 1.00 0.24 C ATOM 212 O SER A 14 -9.500 4.328 2.019 1.00 0.32 O ATOM 213 CB SER A 14 -10.315 1.855 3.225 1.00 0.48 C ATOM 214 OG SER A 14 -11.470 2.514 2.730 1.00 1.51 O ATOM 0 H SER A 14 -8.024 0.986 3.726 1.00 0.26 H new ATOM 0 HA SER A 14 -9.466 1.595 1.272 1.00 0.31 H new ATOM 0 HB2 SER A 14 -10.545 0.805 3.407 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.031 2.290 4.183 1.00 0.48 H new ATOM 0 HG SER A 14 -11.208 3.355 2.301 1.00 1.51 H new ATOM 220 N ASP A 15 -7.373 3.598 2.044 1.00 0.20 N ATOM 221 CA ASP A 15 -6.789 4.928 1.974 1.00 0.28 C ATOM 222 C ASP A 15 -5.762 4.964 0.855 1.00 0.23 C ATOM 223 O ASP A 15 -4.639 4.490 1.021 1.00 0.26 O ATOM 224 CB ASP A 15 -6.124 5.301 3.306 1.00 0.44 C ATOM 225 CG ASP A 15 -7.094 5.310 4.473 1.00 1.18 C ATOM 226 OD1 ASP A 15 -7.348 4.237 5.059 1.00 1.92 O ATOM 227 OD2 ASP A 15 -7.608 6.394 4.816 1.00 1.50 O ATOM 0 H ASP A 15 -6.690 2.841 2.050 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.579 5.651 1.774 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.320 4.595 3.515 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.667 6.286 3.214 1.00 0.44 H new ATOM 232 N PRO A 16 -6.152 5.517 -0.309 1.00 0.28 N ATOM 233 CA PRO A 16 -5.306 5.543 -1.511 1.00 0.33 C ATOM 234 C PRO A 16 -3.952 6.192 -1.265 1.00 0.30 C ATOM 235 O PRO A 16 -2.923 5.681 -1.695 1.00 0.36 O ATOM 236 CB PRO A 16 -6.121 6.370 -2.511 1.00 0.47 C ATOM 237 CG PRO A 16 -7.529 6.270 -2.035 1.00 0.50 C ATOM 238 CD PRO A 16 -7.453 6.169 -0.539 1.00 0.38 C ATOM 0 HA PRO A 16 -5.075 4.536 -1.858 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.784 7.406 -2.533 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.018 5.979 -3.523 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -8.107 7.143 -2.338 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.024 5.397 -2.461 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.500 7.150 -0.067 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.275 5.580 -0.133 1.00 0.38 H new ATOM 246 N THR A 17 -3.962 7.310 -0.556 1.00 0.30 N ATOM 247 CA THR A 17 -2.748 8.057 -0.276 1.00 0.36 C ATOM 248 C THR A 17 -1.802 7.260 0.625 1.00 0.29 C ATOM 249 O THR A 17 -0.590 7.217 0.393 1.00 0.29 O ATOM 250 CB THR A 17 -3.083 9.405 0.392 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.208 10.007 -0.269 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.892 10.349 0.331 1.00 1.12 C ATOM 0 H THR A 17 -4.807 7.722 -0.161 1.00 0.30 H new ATOM 0 HA THR A 17 -2.249 8.241 -1.227 1.00 0.36 H new ATOM 0 HB THR A 17 -3.327 9.220 1.438 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.419 10.863 0.159 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.152 11.294 0.808 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.045 9.901 0.851 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.624 10.530 -0.710 1.00 1.12 H new ATOM 260 N SER A 18 -2.357 6.612 1.644 1.00 0.29 N ATOM 261 CA SER A 18 -1.546 5.844 2.579 1.00 0.30 C ATOM 262 C SER A 18 -1.083 4.543 1.961 1.00 0.26 C ATOM 263 O SER A 18 0.049 4.123 2.177 1.00 0.33 O ATOM 264 CB SER A 18 -2.307 5.578 3.882 1.00 0.40 C ATOM 265 OG SER A 18 -2.608 6.792 4.550 1.00 1.17 O ATOM 0 H SER A 18 -3.358 6.603 1.842 1.00 0.29 H new ATOM 0 HA SER A 18 -0.665 6.441 2.815 1.00 0.30 H new ATOM 0 HB2 SER A 18 -3.229 5.039 3.665 1.00 0.40 H new ATOM 0 HB3 SER A 18 -1.710 4.939 4.532 1.00 0.40 H new ATOM 0 HG SER A 18 -3.095 6.598 5.378 1.00 1.17 H new ATOM 271 N LYS A 19 -1.940 3.923 1.170 1.00 0.22 N ATOM 272 CA LYS A 19 -1.561 2.735 0.434 1.00 0.24 C ATOM 273 C LYS A 19 -0.475 3.080 -0.573 1.00 0.22 C ATOM 274 O LYS A 19 0.301 2.223 -0.990 1.00 0.27 O ATOM 275 CB LYS A 19 -2.791 2.142 -0.264 1.00 0.28 C ATOM 276 CG LYS A 19 -2.485 1.407 -1.555 1.00 0.36 C ATOM 277 CD LYS A 19 -3.753 0.958 -2.246 1.00 0.77 C ATOM 278 CE LYS A 19 -3.497 0.596 -3.696 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.495 -0.494 -3.829 1.00 1.21 N ATOM 0 H LYS A 19 -2.903 4.224 1.022 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.166 1.988 1.123 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.287 1.455 0.422 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.496 2.946 -0.476 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.917 2.057 -2.220 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -1.858 0.541 -1.343 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -4.168 0.097 -1.723 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -4.498 1.752 -2.194 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -4.432 0.288 -4.163 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -3.147 1.477 -4.234 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.299 -0.664 -4.836 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -1.616 -0.218 -3.347 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -2.868 -1.363 -3.397 1.00 1.21 H new ATOM 293 N MET A 20 -0.382 4.363 -0.895 1.00 0.21 N ATOM 294 CA MET A 20 0.506 4.816 -1.949 1.00 0.24 C ATOM 295 C MET A 20 1.896 5.041 -1.386 1.00 0.19 C ATOM 296 O MET A 20 2.886 4.523 -1.908 1.00 0.21 O ATOM 297 CB MET A 20 -0.036 6.103 -2.566 1.00 0.33 C ATOM 298 CG MET A 20 0.640 6.498 -3.865 1.00 0.74 C ATOM 299 SD MET A 20 0.450 5.252 -5.153 1.00 1.56 S ATOM 300 CE MET A 20 1.282 6.057 -6.518 1.00 1.69 C ATOM 0 H MET A 20 -0.912 5.106 -0.440 1.00 0.21 H new ATOM 0 HA MET A 20 0.563 4.054 -2.727 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.105 5.985 -2.746 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.079 6.915 -1.847 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.223 7.443 -4.214 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.701 6.666 -3.681 1.00 0.74 H new ATOM 0 HE1 MET A 20 1.251 5.411 -7.395 1.00 1.69 H new ATOM 0 HE2 MET A 20 0.783 6.999 -6.744 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.320 6.252 -6.248 1.00 1.69 H new ATOM 310 N ARG A 21 1.954 5.806 -0.305 1.00 0.20 N ATOM 311 CA ARG A 21 3.202 6.038 0.402 1.00 0.23 C ATOM 312 C ARG A 21 3.738 4.730 0.971 1.00 0.17 C ATOM 313 O ARG A 21 4.947 4.487 0.983 1.00 0.19 O ATOM 314 CB ARG A 21 2.993 7.042 1.533 1.00 0.37 C ATOM 315 CG ARG A 21 2.581 8.427 1.066 1.00 1.22 C ATOM 316 CD ARG A 21 2.537 9.395 2.232 1.00 1.67 C ATOM 317 NE ARG A 21 3.795 9.378 2.971 1.00 2.44 N ATOM 318 CZ ARG A 21 3.888 9.309 4.296 1.00 3.16 C ATOM 319 NH1 ARG A 21 2.794 9.364 5.047 1.00 3.33 N ATOM 320 NH2 ARG A 21 5.080 9.188 4.865 1.00 4.15 N ATOM 0 H ARG A 21 1.146 6.278 0.102 1.00 0.20 H new ATOM 0 HA ARG A 21 3.927 6.444 -0.304 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.230 6.657 2.210 1.00 0.37 H new ATOM 0 HB3 ARG A 21 3.916 7.124 2.107 1.00 0.37 H new ATOM 0 HG2 ARG A 21 3.284 8.787 0.315 1.00 1.22 H new ATOM 0 HG3 ARG A 21 1.602 8.379 0.590 1.00 1.22 H new ATOM 0 HD2 ARG A 21 2.339 10.403 1.866 1.00 1.67 H new ATOM 0 HD3 ARG A 21 1.716 9.131 2.898 1.00 1.67 H new ATOM 0 HE ARG A 21 4.662 9.422 2.435 1.00 2.44 H new ATOM 0 HH11 ARG A 21 1.878 9.459 4.608 1.00 3.33 H new ATOM 0 HH12 ARG A 21 2.870 9.311 6.063 1.00 3.33 H new ATOM 0 HH21 ARG A 21 5.919 9.148 4.287 1.00 4.15 H new ATOM 0 HH22 ARG A 21 5.157 9.135 5.881 1.00 4.15 H new ATOM 334 N HIS A 22 2.826 3.890 1.442 1.00 0.17 N ATOM 335 CA HIS A 22 3.188 2.590 1.983 1.00 0.18 C ATOM 336 C HIS A 22 3.752 1.691 0.884 1.00 0.17 C ATOM 337 O HIS A 22 4.699 0.938 1.113 1.00 0.21 O ATOM 338 CB HIS A 22 1.963 1.950 2.650 1.00 0.25 C ATOM 339 CG HIS A 22 2.142 0.527 3.065 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.753 0.128 4.230 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.745 -0.603 2.442 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.708 -1.204 4.283 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.102 -1.702 3.216 1.00 0.36 N ATOM 0 H HIS A 22 1.826 4.089 1.459 1.00 0.17 H new ATOM 0 HA HIS A 22 3.966 2.718 2.736 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.698 2.538 3.528 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.121 2.009 1.961 1.00 0.25 H new ATOM 0 HD1 HIS A 22 3.168 0.742 4.931 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.232 -0.647 1.493 1.00 0.29 H new ATOM 0 HE1 HIS A 22 3.112 -1.798 5.089 1.00 0.43 H new ATOM 351 N LEU A 23 3.169 1.779 -0.310 1.00 0.20 N ATOM 352 CA LEU A 23 3.636 0.999 -1.453 1.00 0.26 C ATOM 353 C LEU A 23 5.065 1.395 -1.805 1.00 0.29 C ATOM 354 O LEU A 23 5.917 0.542 -2.048 1.00 0.40 O ATOM 355 CB LEU A 23 2.724 1.221 -2.662 1.00 0.33 C ATOM 356 CG LEU A 23 2.409 -0.035 -3.473 1.00 0.47 C ATOM 357 CD1 LEU A 23 1.485 -0.946 -2.683 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.782 0.331 -4.809 1.00 1.47 C ATOM 0 H LEU A 23 2.372 2.383 -0.511 1.00 0.20 H new ATOM 0 HA LEU A 23 3.611 -0.057 -1.185 1.00 0.26 H new ATOM 0 HB2 LEU A 23 1.787 1.656 -2.316 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.191 1.953 -3.321 1.00 0.33 H new ATOM 0 HG LEU A 23 3.341 -0.565 -3.670 1.00 0.47 H new ATOM 0 HD11 LEU A 23 1.266 -1.839 -3.269 1.00 1.28 H new ATOM 0 HD12 LEU A 23 1.969 -1.234 -1.750 1.00 1.28 H new ATOM 0 HD13 LEU A 23 0.556 -0.420 -2.463 1.00 1.28 H new ATOM 0 HD21 LEU A 23 1.566 -0.578 -5.371 1.00 1.47 H new ATOM 0 HD22 LEU A 23 0.857 0.881 -4.638 1.00 1.47 H new ATOM 0 HD23 LEU A 23 2.474 0.953 -5.377 1.00 1.47 H new ATOM 370 N GLU A 24 5.312 2.701 -1.802 1.00 0.28 N ATOM 371 CA GLU A 24 6.635 3.252 -2.062 1.00 0.39 C ATOM 372 C GLU A 24 7.658 2.707 -1.066 1.00 0.37 C ATOM 373 O GLU A 24 8.797 2.398 -1.427 1.00 0.45 O ATOM 374 CB GLU A 24 6.572 4.779 -1.966 1.00 0.54 C ATOM 375 CG GLU A 24 7.913 5.464 -2.120 1.00 1.05 C ATOM 376 CD GLU A 24 7.825 6.951 -1.862 1.00 1.60 C ATOM 377 OE1 GLU A 24 7.415 7.694 -2.780 1.00 1.84 O ATOM 378 OE2 GLU A 24 8.152 7.381 -0.736 1.00 2.46 O ATOM 0 H GLU A 24 4.599 3.407 -1.619 1.00 0.28 H new ATOM 0 HA GLU A 24 6.949 2.958 -3.063 1.00 0.39 H new ATOM 0 HB2 GLU A 24 5.895 5.153 -2.734 1.00 0.54 H new ATOM 0 HB3 GLU A 24 6.144 5.054 -1.002 1.00 0.54 H new ATOM 0 HG2 GLU A 24 8.629 5.018 -1.429 1.00 1.05 H new ATOM 0 HG3 GLU A 24 8.293 5.293 -3.127 1.00 1.05 H new ATOM 385 N THR A 25 7.227 2.567 0.180 1.00 0.40 N ATOM 386 CA THR A 25 8.105 2.141 1.259 1.00 0.49 C ATOM 387 C THR A 25 8.349 0.619 1.219 1.00 0.46 C ATOM 388 O THR A 25 9.081 0.073 2.041 1.00 0.67 O ATOM 389 CB THR A 25 7.521 2.573 2.627 1.00 0.70 C ATOM 390 OG1 THR A 25 7.138 3.960 2.567 1.00 1.15 O ATOM 391 CG2 THR A 25 8.533 2.391 3.749 1.00 1.30 C ATOM 0 H THR A 25 6.265 2.744 0.469 1.00 0.40 H new ATOM 0 HA THR A 25 9.070 2.629 1.123 1.00 0.49 H new ATOM 0 HB THR A 25 6.656 1.944 2.836 1.00 0.70 H new ATOM 0 HG1 THR A 25 6.337 4.054 2.010 1.00 1.15 H new ATOM 0 HG21 THR A 25 8.089 2.704 4.694 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.820 1.341 3.813 1.00 1.30 H new ATOM 0 HG23 THR A 25 9.416 2.997 3.545 1.00 1.30 H new ATOM 399 N HIS A 26 7.753 -0.065 0.242 1.00 0.43 N ATOM 400 CA HIS A 26 7.979 -1.502 0.082 1.00 0.55 C ATOM 401 C HIS A 26 9.312 -1.791 -0.599 1.00 0.73 C ATOM 402 O HIS A 26 9.667 -2.953 -0.814 1.00 0.98 O ATOM 403 CB HIS A 26 6.842 -2.172 -0.692 1.00 0.96 C ATOM 404 CG HIS A 26 5.764 -2.692 0.199 1.00 0.62 C ATOM 405 ND1 HIS A 26 5.782 -3.951 0.776 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.631 -2.094 0.647 1.00 0.56 C ATOM 407 CE1 HIS A 26 4.683 -4.066 1.533 1.00 0.57 C ATOM 408 NE2 HIS A 26 3.974 -2.975 1.492 1.00 0.59 N ATOM 0 H HIS A 26 7.118 0.346 -0.442 1.00 0.43 H new ATOM 0 HA HIS A 26 8.007 -1.924 1.087 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.414 -1.455 -1.393 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.246 -2.994 -1.284 1.00 0.96 H new ATOM 0 HD2 HIS A 26 4.298 -1.100 0.389 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.420 -4.946 2.101 1.00 0.57 H new ATOM 0 HE2 HIS A 26 3.100 -2.801 1.988 1.00 0.59 H new