USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 176 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 Single : A 1 CYS N :NH3+ -116:sc= 0.128 (180deg=0.00198) USER MOD Single : A 2 LYS NZ :NH3+ -144:sc= -4.38! (180deg=-6.75!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -106:sc= -0.451 (180deg=-1.29) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -133:sc= -0.2 (180deg=-0.897) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.204 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -8:sc= -0.128 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.615 2.553 -4.255 1.00 0.00 N ATOM 2 CA CYS A 1 10.514 2.196 -3.317 1.00 0.00 C ATOM 3 C CYS A 1 9.370 3.200 -3.460 1.00 0.00 C ATOM 4 O CYS A 1 9.457 4.155 -4.208 1.00 0.00 O ATOM 5 CB CYS A 1 11.035 2.217 -1.879 1.00 0.00 C ATOM 6 SG CYS A 1 11.345 3.923 -1.359 1.00 0.00 S ATOM 0 H1 CYS A 1 11.733 1.794 -4.956 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.381 3.441 -4.743 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.500 2.673 -3.722 1.00 0.00 H new ATOM 0 HA CYS A 1 10.150 1.197 -3.555 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.308 1.751 -1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.953 1.634 -1.807 1.00 0.00 H new ATOM 13 N LYS A 2 8.296 2.991 -2.750 1.00 0.00 N ATOM 14 CA LYS A 2 7.145 3.927 -2.847 1.00 0.00 C ATOM 15 C LYS A 2 7.031 4.740 -1.554 1.00 0.00 C ATOM 16 O LYS A 2 8.020 5.145 -0.980 1.00 0.00 O ATOM 17 CB LYS A 2 5.866 3.124 -3.084 1.00 0.00 C ATOM 18 CG LYS A 2 6.016 2.299 -4.362 1.00 0.00 C ATOM 19 CD LYS A 2 5.358 3.039 -5.527 1.00 0.00 C ATOM 20 CE LYS A 2 3.860 2.724 -5.552 1.00 0.00 C ATOM 21 NZ LYS A 2 3.107 3.929 -5.997 1.00 0.00 N ATOM 0 H LYS A 2 8.167 2.210 -2.106 1.00 0.00 H new ATOM 0 HA LYS A 2 7.296 4.615 -3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.672 2.468 -2.235 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.012 3.796 -3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.071 2.128 -4.575 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.554 1.320 -4.232 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.513 4.113 -5.423 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.819 2.740 -6.468 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.664 1.890 -6.226 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.525 2.418 -4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.204 3.984 -5.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.669 4.782 -5.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.921 3.864 -7.018 1.00 0.00 H new ATOM 35 N GLY A 3 5.837 4.991 -1.095 1.00 0.00 N ATOM 36 CA GLY A 3 5.663 5.781 0.158 1.00 0.00 C ATOM 37 C GLY A 3 4.172 5.894 0.469 1.00 0.00 C ATOM 38 O GLY A 3 3.338 5.667 -0.384 1.00 0.00 O ATOM 0 H GLY A 3 4.970 4.682 -1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.185 5.297 0.984 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.100 6.773 0.042 1.00 0.00 H new ATOM 42 N LYS A 4 3.818 6.245 1.677 1.00 0.00 N ATOM 43 CA LYS A 4 2.387 6.364 2.013 1.00 0.00 C ATOM 44 C LYS A 4 1.682 7.176 0.932 1.00 0.00 C ATOM 45 O LYS A 4 2.262 8.041 0.307 1.00 0.00 O ATOM 46 CB LYS A 4 2.253 7.044 3.368 1.00 0.00 C ATOM 47 CG LYS A 4 2.375 8.555 3.203 1.00 0.00 C ATOM 48 CD LYS A 4 3.066 9.155 4.429 1.00 0.00 C ATOM 49 CE LYS A 4 4.440 9.696 4.025 1.00 0.00 C ATOM 50 NZ LYS A 4 4.281 11.045 3.412 1.00 0.00 N ATOM 0 H LYS A 4 4.464 6.452 2.439 1.00 0.00 H new ATOM 0 HA LYS A 4 1.926 5.378 2.064 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.291 6.795 3.817 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.025 6.680 4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.944 8.787 2.303 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.387 8.998 3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.457 9.956 4.848 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.175 8.398 5.205 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.090 9.756 4.898 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.917 9.017 3.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.214 11.414 3.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.675 10.974 2.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.843 11.690 4.101 1.00 0.00 H new ATOM 64 N GLY A 5 0.440 6.889 0.700 1.00 0.00 N ATOM 65 CA GLY A 5 -0.309 7.625 -0.353 1.00 0.00 C ATOM 66 C GLY A 5 -0.116 6.897 -1.682 1.00 0.00 C ATOM 67 O GLY A 5 -1.034 6.751 -2.463 1.00 0.00 O ATOM 0 H GLY A 5 -0.094 6.174 1.194 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.368 7.676 -0.099 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.051 8.651 -0.427 1.00 0.00 H new ATOM 71 N ALA A 6 1.075 6.422 -1.934 1.00 0.00 N ATOM 72 CA ALA A 6 1.332 5.687 -3.198 1.00 0.00 C ATOM 73 C ALA A 6 0.554 4.376 -3.162 1.00 0.00 C ATOM 74 O ALA A 6 1.121 3.313 -3.012 1.00 0.00 O ATOM 75 CB ALA A 6 2.827 5.389 -3.321 1.00 0.00 C ATOM 0 H ALA A 6 1.880 6.514 -1.315 1.00 0.00 H new ATOM 0 HA ALA A 6 1.016 6.288 -4.051 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.015 4.849 -4.249 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.385 6.325 -3.326 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.147 4.780 -2.476 1.00 0.00 H new ATOM 81 N LYS A 7 -0.743 4.458 -3.279 1.00 0.00 N ATOM 82 CA LYS A 7 -1.596 3.240 -3.239 1.00 0.00 C ATOM 83 C LYS A 7 -0.873 2.054 -3.872 1.00 0.00 C ATOM 84 O LYS A 7 -0.014 2.206 -4.720 1.00 0.00 O ATOM 85 CB LYS A 7 -2.894 3.508 -3.996 1.00 0.00 C ATOM 86 CG LYS A 7 -2.579 3.663 -5.480 1.00 0.00 C ATOM 87 CD LYS A 7 -3.116 5.004 -5.983 1.00 0.00 C ATOM 88 CE LYS A 7 -4.617 5.089 -5.702 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.870 6.113 -4.651 1.00 0.00 N ATOM 0 H LYS A 7 -1.254 5.332 -3.402 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.814 2.999 -2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.595 2.688 -3.843 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.372 4.411 -3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.502 3.608 -5.641 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.028 2.846 -6.044 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.596 5.825 -5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.929 5.105 -7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.154 5.349 -6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.992 4.119 -5.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.107 5.640 -3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.018 6.695 -4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.662 6.721 -4.942 1.00 0.00 H new ATOM 103 N CYS A 8 -1.217 0.872 -3.452 1.00 0.00 N ATOM 104 CA CYS A 8 -0.558 -0.346 -4.000 1.00 0.00 C ATOM 105 C CYS A 8 -1.657 -1.356 -4.379 1.00 0.00 C ATOM 106 O CYS A 8 -2.832 -1.054 -4.296 1.00 0.00 O ATOM 107 CB CYS A 8 0.419 -0.882 -2.917 1.00 0.00 C ATOM 108 SG CYS A 8 0.033 -2.578 -2.390 1.00 0.00 S ATOM 0 H CYS A 8 -1.932 0.694 -2.747 1.00 0.00 H new ATOM 0 HA CYS A 8 0.022 -0.145 -4.901 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.437 -0.851 -3.306 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.389 -0.222 -2.050 1.00 0.00 H new ATOM 113 N SER A 9 -1.302 -2.545 -4.788 1.00 0.00 N ATOM 114 CA SER A 9 -2.350 -3.537 -5.154 1.00 0.00 C ATOM 115 C SER A 9 -2.713 -4.344 -3.914 1.00 0.00 C ATOM 116 O SER A 9 -3.869 -4.527 -3.593 1.00 0.00 O ATOM 117 CB SER A 9 -1.818 -4.472 -6.242 1.00 0.00 C ATOM 118 OG SER A 9 -1.957 -3.846 -7.511 1.00 0.00 O ATOM 0 H SER A 9 -0.339 -2.869 -4.883 1.00 0.00 H new ATOM 0 HA SER A 9 -3.233 -3.022 -5.533 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.771 -4.709 -6.054 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.366 -5.414 -6.227 1.00 0.00 H new ATOM 0 HG SER A 9 -1.615 -4.443 -8.209 1.00 0.00 H new ATOM 124 N ARG A 10 -1.731 -4.802 -3.205 1.00 0.00 N ATOM 125 CA ARG A 10 -2.001 -5.578 -1.960 1.00 0.00 C ATOM 126 C ARG A 10 -0.678 -6.017 -1.327 1.00 0.00 C ATOM 127 O ARG A 10 -0.136 -5.341 -0.475 1.00 0.00 O ATOM 128 CB ARG A 10 -2.847 -6.811 -2.294 1.00 0.00 C ATOM 129 CG ARG A 10 -4.252 -6.637 -1.712 1.00 0.00 C ATOM 130 CD ARG A 10 -4.172 -6.583 -0.186 1.00 0.00 C ATOM 131 NE ARG A 10 -3.896 -7.948 0.345 1.00 0.00 N ATOM 132 CZ ARG A 10 -3.501 -8.104 1.580 1.00 0.00 C ATOM 133 NH1 ARG A 10 -3.345 -7.064 2.357 1.00 0.00 N ATOM 134 NH2 ARG A 10 -3.260 -9.300 2.041 1.00 0.00 N ATOM 0 H ARG A 10 -0.744 -4.675 -3.430 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.544 -4.948 -1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.903 -6.945 -3.374 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.381 -7.707 -1.885 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.705 -5.722 -2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.891 -7.463 -2.024 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.386 -5.895 0.124 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.108 -6.204 0.225 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.016 -8.762 -0.258 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.532 -6.127 1.999 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.036 -7.189 3.321 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.380 -10.113 1.437 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.951 -9.422 3.006 1.00 0.00 H new ATOM 148 N LEU A 11 -0.155 -7.145 -1.725 1.00 0.00 N ATOM 149 CA LEU A 11 1.127 -7.616 -1.131 1.00 0.00 C ATOM 150 C LEU A 11 2.298 -7.184 -2.015 1.00 0.00 C ATOM 151 O LEU A 11 3.370 -7.752 -1.961 1.00 0.00 O ATOM 152 CB LEU A 11 1.106 -9.143 -1.019 1.00 0.00 C ATOM 153 CG LEU A 11 0.922 -9.546 0.445 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.492 -10.088 0.652 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.941 -10.629 0.806 1.00 0.00 C ATOM 0 H LEU A 11 -0.559 -7.758 -2.433 1.00 0.00 H new ATOM 0 HA LEU A 11 1.246 -7.179 -0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.296 -9.551 -1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.035 -9.559 -1.408 1.00 0.00 H new ATOM 0 HG LEU A 11 1.073 -8.676 1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.623 -10.375 1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.218 -9.317 0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.645 -10.959 0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.811 -10.917 1.849 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.789 -11.499 0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.950 -10.243 0.659 1.00 0.00 H new ATOM 167 N MET A 12 2.103 -6.183 -2.828 1.00 0.00 N ATOM 168 CA MET A 12 3.211 -5.717 -3.708 1.00 0.00 C ATOM 169 C MET A 12 4.423 -5.359 -2.844 1.00 0.00 C ATOM 170 O MET A 12 5.552 -5.398 -3.292 1.00 0.00 O ATOM 171 CB MET A 12 2.758 -4.484 -4.492 1.00 0.00 C ATOM 172 CG MET A 12 2.264 -4.912 -5.875 1.00 0.00 C ATOM 173 SD MET A 12 3.382 -4.263 -7.143 1.00 0.00 S ATOM 174 CE MET A 12 3.043 -2.507 -6.866 1.00 0.00 C ATOM 0 H MET A 12 1.227 -5.669 -2.921 1.00 0.00 H new ATOM 0 HA MET A 12 3.481 -6.508 -4.407 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.962 -3.969 -3.953 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.584 -3.779 -4.591 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.219 -5.999 -5.936 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.253 -4.541 -6.042 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.871 -2.014 -7.823 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.157 -2.402 -6.239 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.896 -2.046 -6.368 1.00 0.00 H new ATOM 184 N TYR A 13 4.195 -5.015 -1.605 1.00 0.00 N ATOM 185 CA TYR A 13 5.329 -4.659 -0.706 1.00 0.00 C ATOM 186 C TYR A 13 6.259 -3.670 -1.412 1.00 0.00 C ATOM 187 O TYR A 13 7.403 -3.972 -1.690 1.00 0.00 O ATOM 188 CB TYR A 13 6.110 -5.925 -0.348 1.00 0.00 C ATOM 189 CG TYR A 13 5.565 -6.513 0.929 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.193 -6.760 1.056 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.431 -6.815 1.985 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.688 -7.307 2.240 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.927 -7.363 3.170 1.00 0.00 C ATOM 194 CZ TYR A 13 4.554 -7.609 3.298 1.00 0.00 C ATOM 195 OH TYR A 13 4.055 -8.150 4.465 1.00 0.00 O ATOM 0 H TYR A 13 3.271 -4.965 -1.177 1.00 0.00 H new ATOM 0 HA TYR A 13 4.938 -4.200 0.202 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.033 -6.652 -1.156 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.168 -5.690 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.525 -6.528 0.240 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.490 -6.625 1.886 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.629 -7.497 2.338 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.596 -7.596 3.985 1.00 0.00 H new ATOM 0 HH TYR A 13 4.789 -8.300 5.096 1.00 0.00 H new ATOM 205 N ASP A 14 5.782 -2.490 -1.702 1.00 0.00 N ATOM 206 CA ASP A 14 6.645 -1.488 -2.386 1.00 0.00 C ATOM 207 C ASP A 14 6.784 -0.245 -1.504 1.00 0.00 C ATOM 208 O ASP A 14 7.744 0.493 -1.607 1.00 0.00 O ATOM 209 CB ASP A 14 6.013 -1.092 -3.720 1.00 0.00 C ATOM 210 CG ASP A 14 6.114 -2.260 -4.702 1.00 0.00 C ATOM 211 OD1 ASP A 14 5.634 -3.331 -4.372 1.00 0.00 O ATOM 212 OD2 ASP A 14 6.671 -2.065 -5.770 1.00 0.00 O ATOM 0 H ASP A 14 4.833 -2.178 -1.495 1.00 0.00 H new ATOM 0 HA ASP A 14 7.629 -1.922 -2.564 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.969 -0.817 -3.572 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.518 -0.216 -4.128 1.00 0.00 H new ATOM 217 N CYS A 15 5.837 -0.005 -0.638 1.00 0.00 N ATOM 218 CA CYS A 15 5.934 1.195 0.242 1.00 0.00 C ATOM 219 C CYS A 15 7.265 1.187 0.959 1.00 0.00 C ATOM 220 O CYS A 15 7.603 0.282 1.693 1.00 0.00 O ATOM 221 CB CYS A 15 4.808 1.213 1.275 1.00 0.00 C ATOM 222 SG CYS A 15 3.249 0.679 0.521 1.00 0.00 S ATOM 0 H CYS A 15 5.007 -0.582 -0.502 1.00 0.00 H new ATOM 0 HA CYS A 15 5.847 2.084 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.060 0.557 2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.696 2.218 1.683 1.00 0.00 H new ATOM 227 N CYS A 16 8.011 2.214 0.739 1.00 0.00 N ATOM 228 CA CYS A 16 9.334 2.340 1.379 1.00 0.00 C ATOM 229 C CYS A 16 9.218 2.019 2.870 1.00 0.00 C ATOM 230 O CYS A 16 10.114 1.454 3.465 1.00 0.00 O ATOM 231 CB CYS A 16 9.796 3.775 1.197 1.00 0.00 C ATOM 232 SG CYS A 16 11.516 3.782 0.648 1.00 0.00 S ATOM 0 H CYS A 16 7.756 2.991 0.129 1.00 0.00 H new ATOM 0 HA CYS A 16 10.046 1.648 0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.167 4.282 0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.699 4.322 2.135 1.00 0.00 H new ATOM 237 N THR A 17 8.120 2.379 3.477 1.00 0.00 N ATOM 238 CA THR A 17 7.944 2.100 4.930 1.00 0.00 C ATOM 239 C THR A 17 7.383 0.682 5.112 1.00 0.00 C ATOM 240 O THR A 17 7.819 -0.248 4.463 1.00 0.00 O ATOM 241 CB THR A 17 6.979 3.128 5.526 1.00 0.00 C ATOM 242 OG1 THR A 17 5.675 2.914 5.001 1.00 0.00 O ATOM 243 CG2 THR A 17 7.449 4.539 5.170 1.00 0.00 C ATOM 0 H THR A 17 7.337 2.855 3.029 1.00 0.00 H new ATOM 0 HA THR A 17 8.904 2.171 5.441 1.00 0.00 H new ATOM 0 HB THR A 17 6.956 3.018 6.610 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.056 3.571 5.384 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.761 5.270 5.595 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.448 4.703 5.575 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.474 4.652 4.086 1.00 0.00 H new ATOM 251 N GLY A 18 6.429 0.504 5.989 1.00 0.00 N ATOM 252 CA GLY A 18 5.857 -0.857 6.202 1.00 0.00 C ATOM 253 C GLY A 18 5.409 -1.450 4.865 1.00 0.00 C ATOM 254 O GLY A 18 6.216 -1.878 4.063 1.00 0.00 O ATOM 0 H GLY A 18 6.023 1.241 6.565 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.601 -1.505 6.666 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.011 -0.802 6.887 1.00 0.00 H new ATOM 258 N SER A 19 4.128 -1.487 4.616 1.00 0.00 N ATOM 259 CA SER A 19 3.638 -2.058 3.331 1.00 0.00 C ATOM 260 C SER A 19 2.318 -1.390 2.937 1.00 0.00 C ATOM 261 O SER A 19 2.006 -0.301 3.375 1.00 0.00 O ATOM 262 CB SER A 19 3.418 -3.562 3.496 1.00 0.00 C ATOM 263 OG SER A 19 2.318 -3.784 4.369 1.00 0.00 O ATOM 0 H SER A 19 3.402 -1.147 5.246 1.00 0.00 H new ATOM 0 HA SER A 19 4.378 -1.879 2.551 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.226 -4.021 2.526 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.316 -4.030 3.898 1.00 0.00 H new ATOM 0 HG SER A 19 2.174 -4.748 4.475 1.00 0.00 H new ATOM 269 N CYS A 20 1.542 -2.038 2.111 1.00 0.00 N ATOM 270 CA CYS A 20 0.242 -1.447 1.682 1.00 0.00 C ATOM 271 C CYS A 20 -0.719 -1.397 2.871 1.00 0.00 C ATOM 272 O CYS A 20 -0.826 -2.333 3.637 1.00 0.00 O ATOM 273 CB CYS A 20 -0.366 -2.313 0.579 1.00 0.00 C ATOM 274 SG CYS A 20 0.926 -2.778 -0.594 1.00 0.00 S ATOM 0 H CYS A 20 1.753 -2.954 1.714 1.00 0.00 H new ATOM 0 HA CYS A 20 0.409 -0.437 1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.820 -3.205 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.159 -1.767 0.067 1.00 0.00 H new ATOM 279 N ARG A 21 -1.428 -0.312 3.025 1.00 0.00 N ATOM 280 CA ARG A 21 -2.390 -0.206 4.156 1.00 0.00 C ATOM 281 C ARG A 21 -3.771 0.154 3.606 1.00 0.00 C ATOM 282 O ARG A 21 -3.932 1.129 2.900 1.00 0.00 O ATOM 283 CB ARG A 21 -1.927 0.881 5.128 1.00 0.00 C ATOM 284 CG ARG A 21 -2.891 0.950 6.314 1.00 0.00 C ATOM 285 CD ARG A 21 -2.187 1.594 7.508 1.00 0.00 C ATOM 286 NE ARG A 21 -2.483 3.056 7.529 1.00 0.00 N ATOM 287 CZ ARG A 21 -2.239 3.761 8.601 1.00 0.00 C ATOM 288 NH1 ARG A 21 -1.728 3.191 9.660 1.00 0.00 N ATOM 289 NH2 ARG A 21 -2.507 5.037 8.615 1.00 0.00 N ATOM 0 H ARG A 21 -1.382 0.505 2.416 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.440 -1.159 4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.918 0.665 5.478 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.888 1.845 4.621 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.775 1.528 6.044 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.233 -0.051 6.577 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.523 1.130 8.436 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.111 1.431 7.441 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.877 3.507 6.703 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.519 2.193 9.651 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.539 3.744 10.496 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.907 5.483 7.789 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.317 5.589 9.452 1.00 0.00 H new ATOM 303 N SER A 22 -4.764 -0.628 3.919 1.00 0.00 N ATOM 304 CA SER A 22 -6.132 -0.334 3.409 1.00 0.00 C ATOM 305 C SER A 22 -6.072 -0.113 1.896 1.00 0.00 C ATOM 306 O SER A 22 -6.931 0.520 1.316 1.00 0.00 O ATOM 307 CB SER A 22 -6.669 0.927 4.088 1.00 0.00 C ATOM 308 OG SER A 22 -5.949 2.059 3.617 1.00 0.00 O ATOM 0 H SER A 22 -4.688 -1.459 4.506 1.00 0.00 H new ATOM 0 HA SER A 22 -6.792 -1.173 3.629 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.732 1.044 3.875 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.568 0.842 5.170 1.00 0.00 H new ATOM 0 HG SER A 22 -5.196 1.761 3.064 1.00 0.00 H new ATOM 314 N GLY A 23 -5.059 -0.628 1.254 1.00 0.00 N ATOM 315 CA GLY A 23 -4.942 -0.446 -0.220 1.00 0.00 C ATOM 316 C GLY A 23 -4.028 0.745 -0.514 1.00 0.00 C ATOM 317 O GLY A 23 -3.495 0.878 -1.597 1.00 0.00 O ATOM 0 H GLY A 23 -4.308 -1.166 1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.539 -1.349 -0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.927 -0.279 -0.656 1.00 0.00 H new ATOM 321 N LYS A 24 -3.841 1.610 0.447 1.00 0.00 N ATOM 322 CA LYS A 24 -2.961 2.790 0.227 1.00 0.00 C ATOM 323 C LYS A 24 -1.592 2.526 0.852 1.00 0.00 C ATOM 324 O LYS A 24 -1.491 1.950 1.917 1.00 0.00 O ATOM 325 CB LYS A 24 -3.585 4.024 0.879 1.00 0.00 C ATOM 326 CG LYS A 24 -4.960 4.276 0.261 1.00 0.00 C ATOM 327 CD LYS A 24 -5.903 4.841 1.326 1.00 0.00 C ATOM 328 CE LYS A 24 -5.936 6.367 1.217 1.00 0.00 C ATOM 329 NZ LYS A 24 -5.460 6.965 2.494 1.00 0.00 N ATOM 0 H LYS A 24 -4.261 1.549 1.375 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.848 2.962 -0.843 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.678 3.874 1.955 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.942 4.892 0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.874 4.975 -0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.365 3.348 -0.143 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.905 4.434 1.193 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.568 4.543 2.319 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.306 6.697 0.391 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.949 6.705 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.482 8.002 2.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.079 6.659 3.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.486 6.652 2.682 1.00 0.00 H new ATOM 343 N CYS A 25 -0.535 2.939 0.208 1.00 0.00 N ATOM 344 CA CYS A 25 0.817 2.700 0.789 1.00 0.00 C ATOM 345 C CYS A 25 0.878 3.333 2.179 1.00 0.00 C ATOM 346 O CYS A 25 -0.020 4.049 2.577 1.00 0.00 O ATOM 347 CB CYS A 25 1.891 3.337 -0.100 1.00 0.00 C ATOM 348 SG CYS A 25 2.871 2.049 -0.919 1.00 0.00 S ATOM 0 H CYS A 25 -0.547 3.427 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 25 0.997 1.627 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.422 3.978 -0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.542 3.972 0.501 1.00 0.00 H new