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 Set 1.1: A 7 SER OG : rot 121:sc= 1.01 USER MOD Set 1.2: A 12 THR OG1 : rot 0:sc= 1.7 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.063) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.293 F(o=-0.97,f=-0.29) USER MOD Single : A 18 LYS NZ :NH3+ -137:sc= -0.402 (180deg=-2.86!) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.207 X(o=-0.21,f=-0.0054) USER MOD Single : A 23 HIS : no HD1:sc= -0.225 X(o=-0.22,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 6 3.262 4.895 -4.041 1.00 0.00 N ATOM 82 CA CYS A 6 4.512 4.152 -3.946 1.00 0.00 C ATOM 83 C CYS A 6 4.482 2.930 -4.860 1.00 0.00 C ATOM 84 O CYS A 6 5.524 2.445 -5.300 1.00 0.00 O ATOM 85 CB CYS A 6 4.750 3.706 -2.502 1.00 0.00 C ATOM 86 SG CYS A 6 5.637 2.128 -2.495 1.00 0.00 S ATOM 0 HA CYS A 6 5.324 4.807 -4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.326 4.461 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.798 3.603 -1.981 1.00 0.00 H new ATOM 91 N SER A 7 3.279 2.436 -5.138 1.00 0.00 N ATOM 92 CA SER A 7 3.124 1.268 -5.998 1.00 0.00 C ATOM 93 C SER A 7 4.067 1.354 -7.193 1.00 0.00 C ATOM 94 O SER A 7 4.434 2.445 -7.628 1.00 0.00 O ATOM 95 CB SER A 7 1.680 1.172 -6.490 1.00 0.00 C ATOM 96 OG SER A 7 1.574 0.107 -7.426 1.00 0.00 O ATOM 0 H SER A 7 2.404 2.823 -4.784 1.00 0.00 H new ATOM 0 HA SER A 7 3.371 0.378 -5.420 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.008 1.001 -5.649 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.378 2.111 -6.954 1.00 0.00 H new ATOM 0 HG SER A 7 0.924 -0.550 -7.101 1.00 0.00 H new ATOM 102 N GLY A 8 4.453 0.195 -7.719 1.00 0.00 N ATOM 103 CA GLY A 8 5.353 0.149 -8.867 1.00 0.00 C ATOM 104 C GLY A 8 4.597 -0.243 -10.131 1.00 0.00 C ATOM 105 O GLY A 8 3.859 0.563 -10.695 1.00 0.00 O ATOM 0 H GLY A 8 4.159 -0.718 -7.372 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.823 1.123 -9.006 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.153 -0.567 -8.679 1.00 0.00 H new ATOM 109 N SER A 9 4.790 -1.486 -10.566 1.00 0.00 N ATOM 110 CA SER A 9 4.123 -1.983 -11.768 1.00 0.00 C ATOM 111 C SER A 9 3.272 -3.206 -11.444 1.00 0.00 C ATOM 112 O SER A 9 2.155 -3.343 -11.943 1.00 0.00 O ATOM 113 CB SER A 9 5.163 -2.353 -12.825 1.00 0.00 C ATOM 114 OG SER A 9 5.723 -1.164 -13.366 1.00 0.00 O ATOM 0 H SER A 9 5.399 -2.164 -10.108 1.00 0.00 H new ATOM 0 HA SER A 9 3.475 -1.195 -12.152 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.946 -2.969 -12.382 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.701 -2.944 -13.616 1.00 0.00 H new ATOM 0 HG SER A 9 6.392 -1.396 -14.043 1.00 0.00 H new ATOM 120 N ARG A 10 3.807 -4.091 -10.610 1.00 0.00 N ATOM 121 CA ARG A 10 3.089 -5.302 -10.231 1.00 0.00 C ATOM 122 C ARG A 10 3.190 -5.542 -8.728 1.00 0.00 C ATOM 123 O ARG A 10 2.792 -6.596 -8.233 1.00 0.00 O ATOM 124 CB ARG A 10 3.667 -6.506 -10.978 1.00 0.00 C ATOM 125 CG ARG A 10 5.181 -6.338 -11.132 1.00 0.00 C ATOM 126 CD ARG A 10 5.771 -7.586 -11.786 1.00 0.00 C ATOM 127 NE ARG A 10 6.546 -8.349 -10.815 1.00 0.00 N ATOM 128 CZ ARG A 10 7.683 -7.873 -10.317 1.00 0.00 C ATOM 129 NH1 ARG A 10 8.125 -6.705 -10.698 1.00 0.00 N ATOM 130 NH2 ARG A 10 8.360 -8.575 -9.450 1.00 0.00 N ATOM 0 H ARG A 10 4.730 -3.994 -10.186 1.00 0.00 H new ATOM 0 HA ARG A 10 2.040 -5.175 -10.497 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.447 -7.424 -10.434 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.200 -6.597 -11.959 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.400 -5.459 -11.739 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.640 -6.174 -10.157 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.971 -8.206 -12.190 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.406 -7.300 -12.624 1.00 0.00 H new ATOM 0 HE ARG A 10 6.210 -9.263 -10.513 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.598 -6.157 -11.378 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.997 -6.340 -10.316 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.017 -9.489 -9.154 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.232 -8.210 -9.068 1.00 0.00 H new ATOM 144 N ARG A 11 3.723 -4.555 -8.011 1.00 0.00 N ATOM 145 CA ARG A 11 3.874 -4.664 -6.563 1.00 0.00 C ATOM 146 C ARG A 11 3.183 -3.500 -5.861 1.00 0.00 C ATOM 147 O ARG A 11 3.317 -2.345 -6.268 1.00 0.00 O ATOM 148 CB ARG A 11 5.358 -4.678 -6.194 1.00 0.00 C ATOM 149 CG ARG A 11 5.546 -5.388 -4.852 1.00 0.00 C ATOM 150 CD ARG A 11 5.730 -6.889 -5.088 1.00 0.00 C ATOM 151 NE ARG A 11 7.100 -7.173 -5.495 1.00 0.00 N ATOM 152 CZ ARG A 11 7.640 -8.371 -5.297 1.00 0.00 C ATOM 153 NH1 ARG A 11 6.942 -9.317 -4.730 1.00 0.00 N ATOM 154 NH2 ARG A 11 8.869 -8.603 -5.670 1.00 0.00 N ATOM 0 H ARG A 11 4.056 -3.676 -8.407 1.00 0.00 H new ATOM 0 HA ARG A 11 3.409 -5.595 -6.237 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.931 -5.186 -6.969 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.738 -3.658 -6.134 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.414 -4.982 -4.333 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.681 -5.213 -4.212 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.493 -7.439 -4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.037 -7.231 -5.857 1.00 0.00 H new ATOM 0 HE ARG A 11 7.654 -6.440 -5.939 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.981 -9.137 -4.439 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.357 -10.236 -4.578 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.415 -7.865 -6.114 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.283 -9.523 -5.518 1.00 0.00 H new ATOM 168 N THR A 12 2.444 -3.815 -4.804 1.00 0.00 N ATOM 169 CA THR A 12 1.733 -2.791 -4.049 1.00 0.00 C ATOM 170 C THR A 12 1.389 -3.297 -2.654 1.00 0.00 C ATOM 171 O THR A 12 1.020 -2.517 -1.779 1.00 0.00 O ATOM 172 CB THR A 12 0.448 -2.399 -4.784 1.00 0.00 C ATOM 173 OG1 THR A 12 0.776 -1.593 -5.908 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.466 -1.613 -3.841 1.00 0.00 C ATOM 0 H THR A 12 2.322 -4.765 -4.452 1.00 0.00 H new ATOM 0 HA THR A 12 2.380 -1.918 -3.957 1.00 0.00 H new ATOM 0 HB THR A 12 -0.068 -3.299 -5.117 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.748 -1.480 -5.957 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.379 -1.336 -4.367 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.717 -2.231 -2.979 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.047 -0.712 -3.504 1.00 0.00 H new ATOM 182 N LYS A 13 1.515 -4.605 -2.456 1.00 0.00 N ATOM 183 CA LYS A 13 1.209 -5.200 -1.159 1.00 0.00 C ATOM 184 C LYS A 13 2.245 -4.790 -0.118 1.00 0.00 C ATOM 185 O LYS A 13 2.183 -5.214 1.035 1.00 0.00 O ATOM 186 CB LYS A 13 1.182 -6.724 -1.280 1.00 0.00 C ATOM 187 CG LYS A 13 -0.122 -7.159 -1.953 1.00 0.00 C ATOM 188 CD LYS A 13 -0.167 -8.686 -2.043 1.00 0.00 C ATOM 189 CE LYS A 13 -1.354 -9.115 -2.911 1.00 0.00 C ATOM 190 NZ LYS A 13 -2.625 -8.838 -2.184 1.00 0.00 N ATOM 0 H LYS A 13 1.823 -5.267 -3.168 1.00 0.00 H new ATOM 0 HA LYS A 13 0.231 -4.841 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.037 -7.069 -1.862 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.264 -7.179 -0.293 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.977 -6.793 -1.384 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.192 -6.723 -2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.763 -9.063 -2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.258 -9.117 -1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.339 -8.576 -3.858 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.281 -10.177 -3.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.422 -9.250 -2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.581 -9.260 -1.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.760 -7.810 -2.100 1.00 0.00 H new ATOM 204 N LYS A 14 3.196 -3.963 -0.535 1.00 0.00 N ATOM 205 CA LYS A 14 4.243 -3.501 0.370 1.00 0.00 C ATOM 206 C LYS A 14 3.842 -2.188 1.034 1.00 0.00 C ATOM 207 O LYS A 14 3.486 -2.157 2.214 1.00 0.00 O ATOM 208 CB LYS A 14 5.549 -3.303 -0.400 1.00 0.00 C ATOM 209 CG LYS A 14 6.604 -2.697 0.530 1.00 0.00 C ATOM 210 CD LYS A 14 7.962 -3.346 0.257 1.00 0.00 C ATOM 211 CE LYS A 14 9.075 -2.458 0.816 1.00 0.00 C ATOM 212 NZ LYS A 14 9.540 -1.519 -0.244 1.00 0.00 N ATOM 0 H LYS A 14 3.265 -3.601 -1.486 1.00 0.00 H new ATOM 0 HA LYS A 14 4.385 -4.257 1.142 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.900 -4.257 -0.793 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.383 -2.648 -1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.666 -1.620 0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.318 -2.852 1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.004 -4.333 0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.100 -3.488 -0.815 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.711 -1.899 1.678 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.906 -3.073 1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.297 -0.915 0.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.903 -2.062 -1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.745 -0.924 -0.554 1.00 0.00 H new ATOM 226 N CYS A 15 3.906 -1.101 0.271 1.00 0.00 N ATOM 227 CA CYS A 15 3.548 0.212 0.795 1.00 0.00 C ATOM 228 C CYS A 15 2.093 0.228 1.255 1.00 0.00 C ATOM 229 O CYS A 15 1.747 0.896 2.229 1.00 0.00 O ATOM 230 CB CYS A 15 3.756 1.281 -0.280 1.00 0.00 C ATOM 231 SG CYS A 15 5.527 1.504 -0.576 1.00 0.00 S ATOM 0 H CYS A 15 4.200 -1.103 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 15 4.190 0.427 1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.257 0.986 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.308 2.223 0.037 1.00 0.00 H new ATOM 236 N MET A 16 1.242 -0.509 0.548 1.00 0.00 N ATOM 237 CA MET A 16 -0.172 -0.565 0.895 1.00 0.00 C ATOM 238 C MET A 16 -0.352 -1.068 2.323 1.00 0.00 C ATOM 239 O MET A 16 -0.988 -0.413 3.148 1.00 0.00 O ATOM 240 CB MET A 16 -0.910 -1.491 -0.073 1.00 0.00 C ATOM 241 CG MET A 16 -2.408 -1.488 0.246 1.00 0.00 C ATOM 242 SD MET A 16 -3.344 -1.242 -1.284 1.00 0.00 S ATOM 243 CE MET A 16 -4.979 -1.094 -0.524 1.00 0.00 C ATOM 0 H MET A 16 1.505 -1.071 -0.262 1.00 0.00 H new ATOM 0 HA MET A 16 -0.587 0.440 0.822 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.747 -1.163 -1.100 1.00 0.00 H new ATOM 0 HB3 MET A 16 -0.514 -2.504 0.005 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.694 -2.430 0.713 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.638 -0.696 0.958 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.728 -0.934 -1.300 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.211 -2.009 0.021 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.985 -0.250 0.165 1.00 0.00 H new ATOM 253 N GLN A 17 0.211 -2.238 2.608 1.00 0.00 N ATOM 254 CA GLN A 17 0.103 -2.818 3.941 1.00 0.00 C ATOM 255 C GLN A 17 0.624 -1.846 4.993 1.00 0.00 C ATOM 256 O GLN A 17 0.017 -1.674 6.050 1.00 0.00 O ATOM 257 CB GLN A 17 0.902 -4.122 4.009 1.00 0.00 C ATOM 258 CG GLN A 17 0.038 -5.221 4.632 1.00 0.00 C ATOM 259 CD GLN A 17 -1.058 -5.635 3.657 1.00 0.00 C ATOM 260 OE1 GLN A 17 -2.214 -5.031 3.694 1.00 0.00 O flip ATOM 261 NE2 GLN A 17 -0.856 -6.535 2.842 1.00 0.00 N flip ATOM 0 H GLN A 17 0.742 -2.798 1.941 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.948 -3.024 4.143 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.220 -4.418 3.009 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.806 -3.976 4.601 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.656 -6.082 4.885 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.406 -4.864 5.561 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.049 -7.005 2.815 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.593 -6.810 2.193 1.00 0.00 H new ATOM 270 N LYS A 18 1.752 -1.213 4.698 1.00 0.00 N ATOM 271 CA LYS A 18 2.347 -0.262 5.631 1.00 0.00 C ATOM 272 C LYS A 18 1.397 0.900 5.894 1.00 0.00 C ATOM 273 O LYS A 18 1.231 1.334 7.034 1.00 0.00 O ATOM 274 CB LYS A 18 3.669 0.271 5.064 1.00 0.00 C ATOM 275 CG LYS A 18 4.850 -0.496 5.667 1.00 0.00 C ATOM 276 CD LYS A 18 4.789 -1.960 5.226 1.00 0.00 C ATOM 277 CE LYS A 18 5.948 -2.732 5.856 1.00 0.00 C ATOM 278 NZ LYS A 18 5.488 -3.371 7.122 1.00 0.00 N ATOM 0 H LYS A 18 2.270 -1.338 3.828 1.00 0.00 H new ATOM 0 HA LYS A 18 2.538 -0.778 6.572 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.675 0.169 3.979 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.766 1.334 5.285 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.790 -0.048 5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.821 -0.432 6.755 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.839 -2.402 5.526 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.842 -2.026 4.139 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.312 -3.491 5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.781 -2.059 6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.214 -3.249 7.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.602 -2.925 7.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.327 -4.386 6.960 1.00 0.00 H new ATOM 292 N CYS A 19 0.773 1.401 4.835 1.00 0.00 N ATOM 293 CA CYS A 19 -0.157 2.514 4.969 1.00 0.00 C ATOM 294 C CYS A 19 -1.448 2.051 5.633 1.00 0.00 C ATOM 295 O CYS A 19 -2.115 2.821 6.325 1.00 0.00 O ATOM 296 CB CYS A 19 -0.470 3.097 3.593 1.00 0.00 C ATOM 297 SG CYS A 19 0.211 4.769 3.479 1.00 0.00 S ATOM 0 H CYS A 19 0.893 1.058 3.882 1.00 0.00 H new ATOM 0 HA CYS A 19 0.305 3.280 5.592 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.045 2.465 2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.548 3.120 3.432 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.053 5.266 2.307 1.00 0.00 H new ATOM 302 N ASN A 20 -1.793 0.787 5.418 1.00 0.00 N ATOM 303 CA ASN A 20 -3.007 0.228 6.001 1.00 0.00 C ATOM 304 C ASN A 20 -2.902 0.190 7.523 1.00 0.00 C ATOM 305 O ASN A 20 -3.868 0.477 8.229 1.00 0.00 O ATOM 306 CB ASN A 20 -3.244 -1.187 5.468 1.00 0.00 C ATOM 307 CG ASN A 20 -4.728 -1.532 5.543 1.00 0.00 C ATOM 308 OD1 ASN A 20 -5.104 -2.532 6.154 1.00 0.00 O ATOM 309 ND2 ASN A 20 -5.599 -0.757 4.957 1.00 0.00 N ATOM 0 H ASN A 20 -1.254 0.134 4.849 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.846 0.864 5.721 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.897 -1.259 4.437 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.666 -1.905 6.049 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.593 -0.980 5.005 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.286 0.071 4.451 1.00 0.00 H new ATOM 316 N ARG A 21 -1.722 -0.166 8.021 1.00 0.00 N ATOM 317 CA ARG A 21 -1.503 -0.237 9.461 1.00 0.00 C ATOM 318 C ARG A 21 -1.474 1.163 10.067 1.00 0.00 C ATOM 319 O ARG A 21 -2.015 1.393 11.149 1.00 0.00 O ATOM 320 CB ARG A 21 -0.179 -0.948 9.753 1.00 0.00 C ATOM 321 CG ARG A 21 -0.456 -2.397 10.156 1.00 0.00 C ATOM 322 CD ARG A 21 0.849 -3.193 10.130 1.00 0.00 C ATOM 323 NE ARG A 21 1.208 -3.529 8.756 1.00 0.00 N ATOM 324 CZ ARG A 21 2.365 -4.118 8.473 1.00 0.00 C ATOM 325 NH1 ARG A 21 3.203 -4.406 9.431 1.00 0.00 N ATOM 326 NH2 ARG A 21 2.664 -4.409 7.236 1.00 0.00 N ATOM 0 H ARG A 21 -0.909 -0.408 7.454 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.324 -0.798 9.908 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.463 -0.921 8.872 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.354 -0.433 10.552 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.895 -2.431 11.153 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.180 -2.843 9.474 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.648 -2.611 10.590 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.739 -4.104 10.718 1.00 0.00 H new ATOM 0 HE ARG A 21 0.560 -3.308 8.000 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.970 -4.179 10.398 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.091 -4.858 9.213 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.009 -4.184 6.487 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.552 -4.861 7.019 1.00 0.00 H new ATOM 340 N GLU A 22 -0.840 2.094 9.361 1.00 0.00 N ATOM 341 CA GLU A 22 -0.748 3.469 9.839 1.00 0.00 C ATOM 342 C GLU A 22 -2.121 4.133 9.832 1.00 0.00 C ATOM 343 O GLU A 22 -2.327 5.162 10.476 1.00 0.00 O ATOM 344 CB GLU A 22 0.210 4.268 8.951 1.00 0.00 C ATOM 345 CG GLU A 22 1.548 4.443 9.673 1.00 0.00 C ATOM 346 CD GLU A 22 2.539 5.163 8.765 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.390 5.058 7.559 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.433 5.807 9.290 1.00 0.00 O ATOM 0 H GLU A 22 -0.386 1.924 8.464 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.370 3.453 10.861 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.361 3.751 8.003 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.220 5.242 8.718 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.404 5.012 10.591 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.946 3.470 9.960 1.00 0.00 H new ATOM 355 N HIS A 23 -3.057 3.537 9.100 1.00 0.00 N ATOM 356 CA HIS A 23 -4.409 4.079 9.017 1.00 0.00 C ATOM 357 C HIS A 23 -5.237 3.647 10.222 1.00 0.00 C ATOM 358 O HIS A 23 -6.084 4.396 10.707 1.00 0.00 O ATOM 359 CB HIS A 23 -5.085 3.599 7.732 1.00 0.00 C ATOM 360 CG HIS A 23 -5.552 4.786 6.936 1.00 0.00 C ATOM 361 ND1 HIS A 23 -6.130 5.895 7.532 1.00 0.00 N ATOM 362 CD2 HIS A 23 -5.532 5.051 5.589 1.00 0.00 C ATOM 363 CE1 HIS A 23 -6.432 6.770 6.555 1.00 0.00 C ATOM 364 NE2 HIS A 23 -6.089 6.305 5.351 1.00 0.00 N ATOM 0 H HIS A 23 -2.906 2.685 8.560 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.343 5.167 9.009 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -4.388 3.004 7.142 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.930 2.954 7.972 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.144 4.388 4.830 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -6.895 7.731 6.724 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -6.209 6.769 4.450 1.00 0.00 H new