USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 147 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00953 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.108) USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.0122 (180deg=-0.334) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.111 X(o=-0.11,f=-0.051) USER MOD Single : A 18 LYS NZ :NH3+ -156:sc= -0.0653 (180deg=-0.591) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.3! X(o=-1.3!,f=-1) USER MOD Single : A 23 HIS : no HD1:sc= -0.82 K(o=-0.82,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 6 2.260 4.332 -4.609 1.00 0.00 N ATOM 82 CA CYS A 6 3.417 3.514 -4.261 1.00 0.00 C ATOM 83 C CYS A 6 3.571 2.357 -5.243 1.00 0.00 C ATOM 84 O CYS A 6 4.686 1.981 -5.604 1.00 0.00 O ATOM 85 CB CYS A 6 3.261 2.963 -2.842 1.00 0.00 C ATOM 86 SG CYS A 6 3.806 1.238 -2.801 1.00 0.00 S ATOM 0 HA CYS A 6 4.308 4.140 -4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.849 3.558 -2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.221 3.034 -2.525 1.00 0.00 H new ATOM 91 N SER A 7 2.444 1.798 -5.672 1.00 0.00 N ATOM 92 CA SER A 7 2.466 0.683 -6.612 1.00 0.00 C ATOM 93 C SER A 7 3.531 0.904 -7.682 1.00 0.00 C ATOM 94 O SER A 7 3.733 2.026 -8.148 1.00 0.00 O ATOM 95 CB SER A 7 1.097 0.533 -7.276 1.00 0.00 C ATOM 96 OG SER A 7 1.082 1.269 -8.491 1.00 0.00 O ATOM 0 H SER A 7 1.511 2.096 -5.387 1.00 0.00 H new ATOM 0 HA SER A 7 2.704 -0.227 -6.061 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.888 -0.519 -7.472 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.315 0.894 -6.609 1.00 0.00 H new ATOM 0 HG SER A 7 0.206 1.174 -8.920 1.00 0.00 H new ATOM 102 N GLY A 8 4.209 -0.172 -8.067 1.00 0.00 N ATOM 103 CA GLY A 8 5.247 -0.085 -9.087 1.00 0.00 C ATOM 104 C GLY A 8 4.818 -0.797 -10.364 1.00 0.00 C ATOM 105 O GLY A 8 5.007 -0.284 -11.466 1.00 0.00 O ATOM 0 H GLY A 8 4.060 -1.108 -7.691 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.462 0.961 -9.304 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.169 -0.528 -8.711 1.00 0.00 H new ATOM 109 N SER A 9 4.239 -1.983 -10.208 1.00 0.00 N ATOM 110 CA SER A 9 3.787 -2.759 -11.357 1.00 0.00 C ATOM 111 C SER A 9 3.376 -4.164 -10.927 1.00 0.00 C ATOM 112 O SER A 9 2.221 -4.559 -11.083 1.00 0.00 O ATOM 113 CB SER A 9 4.902 -2.847 -12.398 1.00 0.00 C ATOM 114 OG SER A 9 4.807 -4.088 -13.084 1.00 0.00 O ATOM 0 H SER A 9 4.073 -2.425 -9.304 1.00 0.00 H new ATOM 0 HA SER A 9 2.923 -2.258 -11.793 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.822 -2.021 -13.104 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.875 -2.759 -11.914 1.00 0.00 H new ATOM 0 HG SER A 9 5.520 -4.147 -13.754 1.00 0.00 H new ATOM 120 N ARG A 10 4.331 -4.914 -10.386 1.00 0.00 N ATOM 121 CA ARG A 10 4.056 -6.274 -9.935 1.00 0.00 C ATOM 122 C ARG A 10 4.097 -6.353 -8.413 1.00 0.00 C ATOM 123 O ARG A 10 3.956 -7.429 -7.834 1.00 0.00 O ATOM 124 CB ARG A 10 5.086 -7.238 -10.527 1.00 0.00 C ATOM 125 CG ARG A 10 6.452 -6.981 -9.886 1.00 0.00 C ATOM 126 CD ARG A 10 7.534 -7.711 -10.682 1.00 0.00 C ATOM 127 NE ARG A 10 8.688 -7.985 -9.833 1.00 0.00 N ATOM 128 CZ ARG A 10 9.606 -7.051 -9.599 1.00 0.00 C ATOM 129 NH1 ARG A 10 9.483 -5.866 -10.132 1.00 0.00 N ATOM 130 NH2 ARG A 10 10.629 -7.320 -8.834 1.00 0.00 N ATOM 0 H ARG A 10 5.294 -4.607 -10.250 1.00 0.00 H new ATOM 0 HA ARG A 10 3.059 -6.555 -10.274 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.778 -8.269 -10.352 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.148 -7.103 -11.607 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.660 -5.911 -9.865 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.451 -7.326 -8.852 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.136 -8.645 -11.079 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.838 -7.106 -11.536 1.00 0.00 H new ATOM 0 HE ARG A 10 8.793 -8.908 -9.412 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.683 -5.656 -10.728 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.187 -5.150 -9.952 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.724 -8.246 -8.416 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.333 -6.605 -8.654 1.00 0.00 H new ATOM 144 N ARG A 11 4.292 -5.205 -7.771 1.00 0.00 N ATOM 145 CA ARG A 11 4.344 -5.155 -6.314 1.00 0.00 C ATOM 146 C ARG A 11 3.612 -3.921 -5.795 1.00 0.00 C ATOM 147 O ARG A 11 3.732 -2.834 -6.359 1.00 0.00 O ATOM 148 CB ARG A 11 5.799 -5.124 -5.844 1.00 0.00 C ATOM 149 CG ARG A 11 5.879 -5.617 -4.397 1.00 0.00 C ATOM 150 CD ARG A 11 6.115 -7.128 -4.385 1.00 0.00 C ATOM 151 NE ARG A 11 7.410 -7.442 -4.978 1.00 0.00 N ATOM 152 CZ ARG A 11 8.008 -8.606 -4.747 1.00 0.00 C ATOM 153 NH1 ARG A 11 7.435 -9.492 -3.979 1.00 0.00 N ATOM 154 NH2 ARG A 11 9.166 -8.863 -5.289 1.00 0.00 N ATOM 0 H ARG A 11 4.416 -4.304 -8.232 1.00 0.00 H new ATOM 0 HA ARG A 11 3.855 -6.046 -5.920 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.414 -5.753 -6.488 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.194 -4.111 -5.917 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.687 -5.108 -3.872 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.956 -5.378 -3.869 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.076 -7.501 -3.362 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.322 -7.631 -4.938 1.00 0.00 H new ATOM 0 HE ARG A 11 7.865 -6.756 -5.581 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.529 -9.291 -3.556 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.893 -10.386 -3.801 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.613 -8.171 -5.890 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.625 -9.756 -5.112 1.00 0.00 H new ATOM 168 N THR A 12 2.856 -4.099 -4.716 1.00 0.00 N ATOM 169 CA THR A 12 2.114 -2.992 -4.125 1.00 0.00 C ATOM 170 C THR A 12 2.098 -3.109 -2.604 1.00 0.00 C ATOM 171 O THR A 12 1.927 -2.116 -1.897 1.00 0.00 O ATOM 172 CB THR A 12 0.678 -2.983 -4.654 1.00 0.00 C ATOM 173 OG1 THR A 12 0.695 -2.781 -6.060 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.108 -1.856 -3.983 1.00 0.00 C ATOM 0 H THR A 12 2.742 -4.992 -4.237 1.00 0.00 H new ATOM 0 HA THR A 12 2.608 -2.060 -4.401 1.00 0.00 H new ATOM 0 HB THR A 12 0.201 -3.937 -4.430 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.224 -2.777 -6.401 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.130 -1.851 -4.361 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.120 -2.013 -2.904 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.366 -0.900 -4.205 1.00 0.00 H new ATOM 182 N LYS A 13 2.276 -4.329 -2.108 1.00 0.00 N ATOM 183 CA LYS A 13 2.277 -4.565 -0.668 1.00 0.00 C ATOM 184 C LYS A 13 3.543 -3.998 -0.034 1.00 0.00 C ATOM 185 O LYS A 13 3.736 -4.090 1.178 1.00 0.00 O ATOM 186 CB LYS A 13 2.190 -6.066 -0.386 1.00 0.00 C ATOM 187 CG LYS A 13 0.819 -6.588 -0.817 1.00 0.00 C ATOM 188 CD LYS A 13 0.900 -8.097 -1.062 1.00 0.00 C ATOM 189 CE LYS A 13 -0.497 -8.641 -1.363 1.00 0.00 C ATOM 190 NZ LYS A 13 -0.928 -8.184 -2.714 1.00 0.00 N ATOM 0 H LYS A 13 2.420 -5.164 -2.676 1.00 0.00 H new ATOM 0 HA LYS A 13 1.412 -4.063 -0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.977 -6.594 -0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.346 -6.257 0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.078 -6.373 -0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.493 -6.079 -1.724 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.570 -8.305 -1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.315 -8.596 -0.187 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.492 -9.730 -1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.204 -8.296 -0.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.796 -8.686 -2.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.112 -7.161 -2.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.177 -8.386 -3.405 1.00 0.00 H new ATOM 204 N LYS A 14 4.403 -3.411 -0.862 1.00 0.00 N ATOM 205 CA LYS A 14 5.650 -2.838 -0.370 1.00 0.00 C ATOM 206 C LYS A 14 5.372 -1.656 0.552 1.00 0.00 C ATOM 207 O LYS A 14 5.983 -1.526 1.613 1.00 0.00 O ATOM 208 CB LYS A 14 6.512 -2.378 -1.547 1.00 0.00 C ATOM 209 CG LYS A 14 7.889 -1.951 -1.035 1.00 0.00 C ATOM 210 CD LYS A 14 8.756 -1.503 -2.214 1.00 0.00 C ATOM 211 CE LYS A 14 10.207 -1.354 -1.754 1.00 0.00 C ATOM 212 NZ LYS A 14 10.801 -2.705 -1.543 1.00 0.00 N ATOM 0 H LYS A 14 4.260 -3.320 -1.868 1.00 0.00 H new ATOM 0 HA LYS A 14 6.182 -3.604 0.194 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.616 -3.185 -2.272 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.030 -1.547 -2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.785 -1.138 -0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.367 -2.779 -0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.693 -2.231 -3.023 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.390 -0.555 -2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.782 -0.804 -2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.250 -0.778 -0.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.838 -2.641 -1.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.526 -3.062 -0.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.454 -3.355 -2.277 1.00 0.00 H new ATOM 226 N CYS A 15 4.445 -0.797 0.140 1.00 0.00 N ATOM 227 CA CYS A 15 4.101 0.378 0.933 1.00 0.00 C ATOM 228 C CYS A 15 2.630 0.343 1.332 1.00 0.00 C ATOM 229 O CYS A 15 2.252 0.848 2.390 1.00 0.00 O ATOM 230 CB CYS A 15 4.385 1.650 0.131 1.00 0.00 C ATOM 231 SG CYS A 15 5.256 1.219 -1.396 1.00 0.00 S ATOM 0 H CYS A 15 3.922 -0.891 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 15 4.710 0.375 1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.451 2.162 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.987 2.339 0.723 1.00 0.00 H new ATOM 236 N MET A 16 1.804 -0.255 0.480 1.00 0.00 N ATOM 237 CA MET A 16 0.374 -0.343 0.752 1.00 0.00 C ATOM 238 C MET A 16 0.126 -0.917 2.142 1.00 0.00 C ATOM 239 O MET A 16 -0.732 -0.433 2.880 1.00 0.00 O ATOM 240 CB MET A 16 -0.304 -1.228 -0.296 1.00 0.00 C ATOM 241 CG MET A 16 -1.822 -1.081 -0.186 1.00 0.00 C ATOM 242 SD MET A 16 -2.362 0.348 -1.156 1.00 0.00 S ATOM 243 CE MET A 16 -3.855 0.719 -0.201 1.00 0.00 C ATOM 0 H MET A 16 2.097 -0.683 -0.398 1.00 0.00 H new ATOM 0 HA MET A 16 -0.047 0.661 0.706 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.028 -0.945 -1.295 1.00 0.00 H new ATOM 0 HB3 MET A 16 -0.018 -2.269 -0.148 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.313 -1.985 -0.547 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.111 -0.956 0.857 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.357 1.585 -0.633 1.00 0.00 H new ATOM 0 HE2 MET A 16 -4.526 -0.140 -0.226 1.00 0.00 H new ATOM 0 HE3 MET A 16 -3.582 0.936 0.832 1.00 0.00 H new ATOM 253 N GLN A 17 0.883 -1.951 2.493 1.00 0.00 N ATOM 254 CA GLN A 17 0.739 -2.583 3.800 1.00 0.00 C ATOM 255 C GLN A 17 0.997 -1.572 4.913 1.00 0.00 C ATOM 256 O GLN A 17 0.160 -1.378 5.794 1.00 0.00 O ATOM 257 CB GLN A 17 1.722 -3.748 3.929 1.00 0.00 C ATOM 258 CG GLN A 17 1.274 -4.671 5.064 1.00 0.00 C ATOM 259 CD GLN A 17 0.133 -5.565 4.591 1.00 0.00 C ATOM 260 OE1 GLN A 17 0.368 -6.570 3.922 1.00 0.00 O ATOM 261 NE2 GLN A 17 -1.096 -5.256 4.900 1.00 0.00 N ATOM 0 H GLN A 17 1.598 -2.367 1.896 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.281 -2.957 3.892 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.769 -4.303 2.992 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.725 -3.371 4.127 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.112 -5.283 5.398 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.951 -4.078 5.920 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.288 -4.422 5.455 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.865 -5.848 4.587 1.00 0.00 H new ATOM 270 N LYS A 18 2.161 -0.932 4.868 1.00 0.00 N ATOM 271 CA LYS A 18 2.517 0.058 5.877 1.00 0.00 C ATOM 272 C LYS A 18 1.430 1.121 5.992 1.00 0.00 C ATOM 273 O LYS A 18 1.145 1.616 7.082 1.00 0.00 O ATOM 274 CB LYS A 18 3.847 0.720 5.512 1.00 0.00 C ATOM 275 CG LYS A 18 5.003 -0.190 5.930 1.00 0.00 C ATOM 276 CD LYS A 18 4.848 -1.555 5.256 1.00 0.00 C ATOM 277 CE LYS A 18 6.184 -2.301 5.298 1.00 0.00 C ATOM 278 NZ LYS A 18 7.184 -1.575 4.463 1.00 0.00 N ATOM 0 H LYS A 18 2.869 -1.080 4.149 1.00 0.00 H new ATOM 0 HA LYS A 18 2.616 -0.448 6.837 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.889 0.909 4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.933 1.686 6.009 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.955 0.261 5.648 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.014 -0.307 7.014 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.078 -2.137 5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.523 -1.428 4.223 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.539 -2.377 6.326 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.056 -3.319 4.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.924 -2.237 4.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.712 -1.170 3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.615 -0.811 5.023 1.00 0.00 H new ATOM 292 N CYS A 19 0.828 1.469 4.859 1.00 0.00 N ATOM 293 CA CYS A 19 -0.229 2.472 4.845 1.00 0.00 C ATOM 294 C CYS A 19 -1.507 1.914 5.463 1.00 0.00 C ATOM 295 O CYS A 19 -2.217 2.614 6.185 1.00 0.00 O ATOM 296 CB CYS A 19 -0.507 2.919 3.408 1.00 0.00 C ATOM 297 SG CYS A 19 -0.074 4.667 3.224 1.00 0.00 S ATOM 0 H CYS A 19 1.052 1.074 3.946 1.00 0.00 H new ATOM 0 HA CYS A 19 0.101 3.328 5.434 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.072 2.315 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.559 2.767 3.166 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.308 5.046 2.003 1.00 0.00 H new ATOM 302 N ASN A 20 -1.794 0.650 5.173 1.00 0.00 N ATOM 303 CA ASN A 20 -2.988 0.006 5.708 1.00 0.00 C ATOM 304 C ASN A 20 -2.945 -0.019 7.233 1.00 0.00 C ATOM 305 O ASN A 20 -3.983 0.043 7.894 1.00 0.00 O ATOM 306 CB ASN A 20 -3.095 -1.424 5.177 1.00 0.00 C ATOM 307 CG ASN A 20 -4.497 -1.970 5.423 1.00 0.00 C ATOM 308 OD1 ASN A 20 -5.142 -2.466 4.500 1.00 0.00 O ATOM 309 ND2 ASN A 20 -5.010 -1.908 6.621 1.00 0.00 N ATOM 0 H ASN A 20 -1.221 0.055 4.575 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.859 0.578 5.388 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.871 -1.442 4.110 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.358 -2.059 5.668 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.947 -2.271 6.794 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.474 -1.496 7.385 1.00 0.00 H new ATOM 316 N ARG A 21 -1.740 -0.109 7.785 1.00 0.00 N ATOM 317 CA ARG A 21 -1.574 -0.143 9.234 1.00 0.00 C ATOM 318 C ARG A 21 -1.678 1.263 9.817 1.00 0.00 C ATOM 319 O ARG A 21 -2.310 1.470 10.853 1.00 0.00 O ATOM 320 CB ARG A 21 -0.215 -0.747 9.590 1.00 0.00 C ATOM 321 CG ARG A 21 -0.419 -2.125 10.223 1.00 0.00 C ATOM 322 CD ARG A 21 -1.158 -3.034 9.240 1.00 0.00 C ATOM 323 NE ARG A 21 -2.540 -3.221 9.668 1.00 0.00 N ATOM 324 CZ ARG A 21 -3.336 -4.093 9.058 1.00 0.00 C ATOM 325 NH1 ARG A 21 -2.886 -4.799 8.058 1.00 0.00 N ATOM 326 NH2 ARG A 21 -4.568 -4.243 9.460 1.00 0.00 N ATOM 0 H ARG A 21 -0.869 -0.159 7.256 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.366 -0.760 9.658 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.402 -0.834 8.696 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.316 -0.092 10.281 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.544 -2.562 10.485 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.989 -2.032 11.147 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.135 -2.597 8.242 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.655 -3.999 9.177 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.902 -2.673 10.449 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.923 -4.682 7.744 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.497 -5.468 7.590 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.920 -3.691 10.242 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.179 -4.912 8.992 1.00 0.00 H new ATOM 340 N GLU A 22 -1.052 2.224 9.146 1.00 0.00 N ATOM 341 CA GLU A 22 -1.078 3.607 9.609 1.00 0.00 C ATOM 342 C GLU A 22 -2.475 4.200 9.444 1.00 0.00 C ATOM 343 O GLU A 22 -2.992 4.853 10.350 1.00 0.00 O ATOM 344 CB GLU A 22 -0.071 4.442 8.816 1.00 0.00 C ATOM 345 CG GLU A 22 1.312 4.320 9.460 1.00 0.00 C ATOM 346 CD GLU A 22 2.396 4.477 8.399 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.200 5.268 7.492 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.406 3.802 8.510 1.00 0.00 O ATOM 0 H GLU A 22 -0.524 2.073 8.286 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.810 3.622 10.666 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.034 4.100 7.782 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.384 5.486 8.796 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.432 5.082 10.230 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.410 3.352 9.951 1.00 0.00 H new ATOM 355 N HIS A 23 -3.078 3.968 8.283 1.00 0.00 N ATOM 356 CA HIS A 23 -4.414 4.486 8.011 1.00 0.00 C ATOM 357 C HIS A 23 -5.468 3.656 8.736 1.00 0.00 C ATOM 358 O HIS A 23 -6.607 4.092 8.905 1.00 0.00 O ATOM 359 CB HIS A 23 -4.687 4.459 6.506 1.00 0.00 C ATOM 360 CG HIS A 23 -6.003 5.131 6.224 1.00 0.00 C ATOM 361 ND1 HIS A 23 -7.211 4.454 6.310 1.00 0.00 N ATOM 362 CD2 HIS A 23 -6.318 6.414 5.856 1.00 0.00 C ATOM 363 CE1 HIS A 23 -8.187 5.328 6.001 1.00 0.00 C ATOM 364 NE2 HIS A 23 -7.697 6.537 5.715 1.00 0.00 N ATOM 0 H HIS A 23 -2.667 3.429 7.521 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.466 5.513 8.372 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.885 4.967 5.971 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -4.708 3.430 6.148 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.604 7.209 5.699 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.238 5.082 5.986 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -8.221 7.371 5.450 1.00 0.00 H new