USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 19 SER OG : rot 100:sc= 0.405 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.429 K(o=0.83,f=-0.39) USER MOD Set 2.1: A 12 CYS SG : rot -159:sc= 2.19 USER MOD Set 2.2: A 15 CYS SG : rot 145:sc= 1.39 USER MOD Set 2.3: A 28 HIS : no HE2:sc= 0.729 K(o=4.7,f=-1.1) USER MOD Set 2.4: A 32 HIS : no HD1:sc= 0.409 K(o=4.7,f=-1.1) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.457 4.093 1.892 1.00 0.00 N ATOM 105 CA TYR A 10 -3.996 4.102 1.871 1.00 0.00 C ATOM 106 C TYR A 10 -3.482 3.380 0.618 1.00 0.00 C ATOM 107 O TYR A 10 -3.427 2.149 0.590 1.00 0.00 O ATOM 108 CB TYR A 10 -3.445 3.485 3.165 1.00 0.00 C ATOM 109 CG TYR A 10 -3.914 4.173 4.430 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.318 5.379 4.847 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.976 3.622 5.170 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.788 6.036 6.001 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.442 4.268 6.326 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.850 5.477 6.749 1.00 0.00 C ATOM 115 OH TYR A 10 -5.314 6.102 7.866 1.00 0.00 O ATOM 0 HA TYR A 10 -3.638 5.130 1.824 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.736 2.435 3.206 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.356 3.513 3.132 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.500 5.800 4.282 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.434 2.699 4.848 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.338 6.966 6.314 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.255 3.839 6.893 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.046 5.578 8.254 1.00 0.00 H new ATOM 125 N LYS A 11 -3.121 4.140 -0.424 1.00 0.00 N ATOM 126 CA LYS A 11 -2.721 3.613 -1.742 1.00 0.00 C ATOM 127 C LYS A 11 -1.239 3.817 -2.065 1.00 0.00 C ATOM 128 O LYS A 11 -0.643 4.829 -1.689 1.00 0.00 O ATOM 129 CB LYS A 11 -3.596 4.200 -2.860 1.00 0.00 C ATOM 130 CG LYS A 11 -5.096 3.949 -2.641 1.00 0.00 C ATOM 131 CD LYS A 11 -5.848 4.007 -3.973 1.00 0.00 C ATOM 132 CE LYS A 11 -7.345 3.761 -3.771 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.014 3.562 -5.080 1.00 0.00 N ATOM 0 H LYS A 11 -3.097 5.159 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.878 2.536 -1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.419 5.273 -2.927 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.296 3.767 -3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.244 2.975 -2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.500 4.694 -1.956 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.696 4.981 -4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.442 3.261 -4.656 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.495 2.884 -3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.793 4.608 -3.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.030 3.396 -4.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.885 4.410 -5.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.597 2.740 -5.562 1.00 0.00 H new ATOM 147 N CYS A 12 -0.672 2.871 -2.813 1.00 0.00 N ATOM 148 CA CYS A 12 0.698 2.926 -3.315 1.00 0.00 C ATOM 149 C CYS A 12 0.861 4.020 -4.401 1.00 0.00 C ATOM 150 O CYS A 12 -0.003 4.145 -5.279 1.00 0.00 O ATOM 151 CB CYS A 12 1.069 1.527 -3.816 1.00 0.00 C ATOM 152 SG CYS A 12 2.795 1.487 -4.379 1.00 0.00 S ATOM 0 H CYS A 12 -1.167 2.024 -3.093 1.00 0.00 H new ATOM 0 HA CYS A 12 1.386 3.212 -2.519 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.924 0.799 -3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.407 1.240 -4.633 1.00 0.00 H new ATOM 0 HG CYS A 12 2.966 0.480 -5.184 1.00 0.00 H new ATOM 157 N PRO A 13 1.956 4.807 -4.386 1.00 0.00 N ATOM 158 CA PRO A 13 2.292 5.744 -5.456 1.00 0.00 C ATOM 159 C PRO A 13 2.837 5.048 -6.719 1.00 0.00 C ATOM 160 O PRO A 13 2.928 5.688 -7.770 1.00 0.00 O ATOM 161 CB PRO A 13 3.328 6.689 -4.837 1.00 0.00 C ATOM 162 CG PRO A 13 4.034 5.830 -3.792 1.00 0.00 C ATOM 163 CD PRO A 13 2.940 4.875 -3.319 1.00 0.00 C ATOM 0 HA PRO A 13 1.405 6.272 -5.807 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.027 7.061 -5.586 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.854 7.559 -4.384 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.880 5.292 -4.220 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.422 6.434 -2.972 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.352 3.888 -3.109 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.486 5.234 -2.396 1.00 0.00 H new ATOM 171 N GLN A 14 3.200 3.760 -6.635 1.00 0.00 N ATOM 172 CA GLN A 14 3.808 2.988 -7.730 1.00 0.00 C ATOM 173 C GLN A 14 2.860 1.924 -8.321 1.00 0.00 C ATOM 174 O GLN A 14 2.936 1.639 -9.520 1.00 0.00 O ATOM 175 CB GLN A 14 5.111 2.316 -7.249 1.00 0.00 C ATOM 176 CG GLN A 14 6.072 3.187 -6.418 1.00 0.00 C ATOM 177 CD GLN A 14 6.676 4.389 -7.147 1.00 0.00 C ATOM 178 OE1 GLN A 14 6.506 4.614 -8.339 1.00 0.00 O ATOM 179 NE2 GLN A 14 7.435 5.206 -6.447 1.00 0.00 N ATOM 0 H GLN A 14 3.076 3.212 -5.783 1.00 0.00 H new ATOM 0 HA GLN A 14 4.025 3.699 -8.527 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.844 1.442 -6.655 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.650 1.954 -8.124 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.537 3.549 -5.540 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.886 2.557 -6.059 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.588 5.034 -5.453 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.870 6.011 -6.898 1.00 0.00 H new ATOM 188 N CYS A 15 1.968 1.359 -7.497 1.00 0.00 N ATOM 189 CA CYS A 15 1.082 0.236 -7.841 1.00 0.00 C ATOM 190 C CYS A 15 -0.416 0.609 -7.770 1.00 0.00 C ATOM 191 O CYS A 15 -0.801 1.676 -7.285 1.00 0.00 O ATOM 192 CB CYS A 15 1.338 -0.953 -6.884 1.00 0.00 C ATOM 193 SG CYS A 15 3.094 -1.306 -6.565 1.00 0.00 S ATOM 0 H CYS A 15 1.838 1.682 -6.538 1.00 0.00 H new ATOM 0 HA CYS A 15 1.313 -0.035 -8.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.844 -0.750 -5.934 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.872 -1.845 -7.302 1.00 0.00 H new ATOM 0 HG CYS A 15 3.240 -1.706 -5.337 1.00 0.00 H new ATOM 198 N SER A 16 -1.272 -0.337 -8.167 1.00 0.00 N ATOM 199 CA SER A 16 -2.729 -0.300 -7.927 1.00 0.00 C ATOM 200 C SER A 16 -3.094 -0.699 -6.480 1.00 0.00 C ATOM 201 O SER A 16 -4.272 -0.716 -6.116 1.00 0.00 O ATOM 202 CB SER A 16 -3.455 -1.224 -8.916 1.00 0.00 C ATOM 203 OG SER A 16 -3.125 -0.890 -10.258 1.00 0.00 O ATOM 0 H SER A 16 -0.972 -1.169 -8.675 1.00 0.00 H new ATOM 0 HA SER A 16 -3.052 0.730 -8.079 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.183 -2.261 -8.718 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.532 -1.144 -8.771 1.00 0.00 H new ATOM 0 HG SER A 16 -3.597 -1.492 -10.870 1.00 0.00 H new ATOM 209 N TYR A 17 -2.092 -1.045 -5.656 1.00 0.00 N ATOM 210 CA TYR A 17 -2.228 -1.515 -4.275 1.00 0.00 C ATOM 211 C TYR A 17 -2.938 -0.494 -3.377 1.00 0.00 C ATOM 212 O TYR A 17 -2.623 0.701 -3.403 1.00 0.00 O ATOM 213 CB TYR A 17 -0.836 -1.841 -3.712 1.00 0.00 C ATOM 214 CG TYR A 17 -0.811 -2.247 -2.249 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.674 -1.269 -1.239 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.921 -3.607 -1.896 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.631 -1.649 0.114 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.875 -3.990 -0.542 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.722 -3.014 0.466 1.00 0.00 C ATOM 220 OH TYR A 17 -0.652 -3.397 1.768 1.00 0.00 O ATOM 0 H TYR A 17 -1.117 -1.001 -5.954 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.848 -2.411 -4.286 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.401 -2.647 -4.304 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.195 -0.969 -3.842 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.602 -0.225 -1.507 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.041 -4.356 -2.665 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.528 -0.898 0.883 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.957 -5.033 -0.274 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.733 -4.372 1.827 1.00 0.00 H new ATOM 230 N ALA A 18 -3.850 -0.987 -2.540 1.00 0.00 N ATOM 231 CA ALA A 18 -4.536 -0.222 -1.507 1.00 0.00 C ATOM 232 C ALA A 18 -4.730 -1.052 -0.224 1.00 0.00 C ATOM 233 O ALA A 18 -4.904 -2.273 -0.286 1.00 0.00 O ATOM 234 CB ALA A 18 -5.869 0.274 -2.079 1.00 0.00 C ATOM 0 H ALA A 18 -4.140 -1.965 -2.566 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.928 0.636 -1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.399 0.850 -1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.680 0.905 -2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.477 -0.580 -2.377 1.00 0.00 H new ATOM 240 N SER A 19 -4.753 -0.386 0.935 1.00 0.00 N ATOM 241 CA SER A 19 -5.068 -0.985 2.242 1.00 0.00 C ATOM 242 C SER A 19 -5.916 -0.062 3.130 1.00 0.00 C ATOM 243 O SER A 19 -6.027 1.142 2.889 1.00 0.00 O ATOM 244 CB SER A 19 -3.781 -1.398 2.964 1.00 0.00 C ATOM 245 OG SER A 19 -4.090 -2.345 3.977 1.00 0.00 O ATOM 0 H SER A 19 -4.548 0.611 0.995 1.00 0.00 H new ATOM 0 HA SER A 19 -5.671 -1.872 2.048 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.074 -1.827 2.254 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.301 -0.523 3.403 1.00 0.00 H new ATOM 0 HG SER A 19 -3.890 -3.248 3.653 1.00 0.00 H new ATOM 251 N ALA A 20 -6.519 -0.638 4.172 1.00 0.00 N ATOM 252 CA ALA A 20 -7.312 0.059 5.189 1.00 0.00 C ATOM 253 C ALA A 20 -6.472 0.584 6.376 1.00 0.00 C ATOM 254 O ALA A 20 -7.012 1.240 7.270 1.00 0.00 O ATOM 255 CB ALA A 20 -8.429 -0.890 5.643 1.00 0.00 C ATOM 0 H ALA A 20 -6.467 -1.643 4.338 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.738 0.960 4.747 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.038 -0.399 6.402 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.054 -1.151 4.789 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.989 -1.796 6.061 1.00 0.00 H new ATOM 261 N ILE A 21 -5.162 0.298 6.397 1.00 0.00 N ATOM 262 CA ILE A 21 -4.226 0.631 7.484 1.00 0.00 C ATOM 263 C ILE A 21 -2.949 1.264 6.900 1.00 0.00 C ATOM 264 O ILE A 21 -2.369 0.738 5.947 1.00 0.00 O ATOM 265 CB ILE A 21 -3.921 -0.644 8.317 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.206 -1.217 8.967 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.848 -0.382 9.387 1.00 0.00 C ATOM 268 CD1 ILE A 21 -5.006 -2.528 9.740 1.00 0.00 C ATOM 0 H ILE A 21 -4.706 -0.191 5.627 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.675 1.364 8.154 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.529 -1.388 7.624 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.617 -0.470 9.646 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.949 -1.381 8.187 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.663 -1.298 9.948 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.925 -0.059 8.905 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.194 0.396 10.067 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.959 -2.852 10.159 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.627 -3.295 9.064 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.290 -2.369 10.546 1.00 0.00 H new ATOM 280 N LYS A 22 -2.466 2.359 7.504 1.00 0.00 N ATOM 281 CA LYS A 22 -1.258 3.085 7.059 1.00 0.00 C ATOM 282 C LYS A 22 0.024 2.249 7.179 1.00 0.00 C ATOM 283 O LYS A 22 0.871 2.282 6.288 1.00 0.00 O ATOM 284 CB LYS A 22 -1.149 4.401 7.851 1.00 0.00 C ATOM 285 CG LYS A 22 -0.127 5.368 7.232 1.00 0.00 C ATOM 286 CD LYS A 22 -0.101 6.702 7.990 1.00 0.00 C ATOM 287 CE LYS A 22 0.920 7.652 7.351 1.00 0.00 C ATOM 288 NZ LYS A 22 0.975 8.956 8.064 1.00 0.00 N ATOM 0 H LYS A 22 -2.905 2.774 8.326 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.363 3.301 5.996 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.126 4.883 7.888 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.862 4.181 8.879 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.865 4.916 7.251 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.376 5.545 6.186 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.091 7.157 7.975 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.155 6.530 9.035 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.906 7.188 7.363 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.659 7.819 6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.675 9.573 7.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.040 9.409 8.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.249 8.799 9.055 1.00 0.00 H new ATOM 302 N ALA A 23 0.143 1.450 8.239 1.00 0.00 N ATOM 303 CA ALA A 23 1.271 0.540 8.460 1.00 0.00 C ATOM 304 C ALA A 23 1.391 -0.552 7.378 1.00 0.00 C ATOM 305 O ALA A 23 2.502 -0.908 6.986 1.00 0.00 O ATOM 306 CB ALA A 23 1.121 -0.080 9.853 1.00 0.00 C ATOM 0 H ALA A 23 -0.554 1.415 8.983 1.00 0.00 H new ATOM 0 HA ALA A 23 2.194 1.116 8.394 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.951 -0.762 10.039 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.124 0.709 10.605 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.181 -0.629 9.908 1.00 0.00 H new ATOM 312 N ASN A 24 0.267 -1.039 6.834 1.00 0.00 N ATOM 313 CA ASN A 24 0.272 -2.000 5.726 1.00 0.00 C ATOM 314 C ASN A 24 0.864 -1.372 4.452 1.00 0.00 C ATOM 315 O ASN A 24 1.677 -1.999 3.771 1.00 0.00 O ATOM 316 CB ASN A 24 -1.159 -2.507 5.475 1.00 0.00 C ATOM 317 CG ASN A 24 -1.734 -3.405 6.557 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.084 -3.818 7.506 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.996 -3.744 6.426 1.00 0.00 N ATOM 0 H ASN A 24 -0.667 -0.778 7.149 1.00 0.00 H new ATOM 0 HA ASN A 24 0.904 -2.845 5.997 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.815 -1.645 5.356 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.173 -3.051 4.531 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.435 -4.353 7.117 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.537 -3.399 5.633 1.00 0.00 H new ATOM 326 N LEU A 25 0.518 -0.112 4.155 1.00 0.00 N ATOM 327 CA LEU A 25 1.134 0.646 3.066 1.00 0.00 C ATOM 328 C LEU A 25 2.618 0.939 3.341 1.00 0.00 C ATOM 329 O LEU A 25 3.428 0.830 2.427 1.00 0.00 O ATOM 330 CB LEU A 25 0.329 1.933 2.812 1.00 0.00 C ATOM 331 CG LEU A 25 0.932 2.807 1.695 1.00 0.00 C ATOM 332 CD1 LEU A 25 0.977 2.072 0.356 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.114 4.081 1.521 1.00 0.00 C ATOM 0 H LEU A 25 -0.197 0.407 4.665 1.00 0.00 H new ATOM 0 HA LEU A 25 1.109 0.039 2.161 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.695 1.669 2.547 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.280 2.513 3.734 1.00 0.00 H new ATOM 0 HG LEU A 25 1.951 3.048 1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.409 2.724 -0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.588 1.175 0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.034 1.792 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.551 4.689 0.729 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.911 3.822 1.256 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.116 4.645 2.454 1.00 0.00 H new ATOM 345 N ASN A 26 3.004 1.248 4.582 1.00 0.00 N ATOM 346 CA ASN A 26 4.408 1.455 4.948 1.00 0.00 C ATOM 347 C ASN A 26 5.255 0.198 4.657 1.00 0.00 C ATOM 348 O ASN A 26 6.273 0.286 3.975 1.00 0.00 O ATOM 349 CB ASN A 26 4.481 1.902 6.420 1.00 0.00 C ATOM 350 CG ASN A 26 5.866 2.354 6.866 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.771 2.602 6.080 1.00 0.00 O ATOM 352 ND2 ASN A 26 6.075 2.494 8.155 1.00 0.00 N ATOM 0 H ASN A 26 2.354 1.362 5.360 1.00 0.00 H new ATOM 0 HA ASN A 26 4.838 2.246 4.333 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.777 2.719 6.576 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.158 1.077 7.055 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.985 2.807 8.493 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.327 2.290 8.818 1.00 0.00 H new ATOM 359 N VAL A 27 4.795 -0.992 5.063 1.00 0.00 N ATOM 360 CA VAL A 27 5.460 -2.273 4.740 1.00 0.00 C ATOM 361 C VAL A 27 5.491 -2.539 3.232 1.00 0.00 C ATOM 362 O VAL A 27 6.502 -3.018 2.718 1.00 0.00 O ATOM 363 CB VAL A 27 4.778 -3.439 5.483 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.307 -4.820 5.076 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.001 -3.306 6.993 1.00 0.00 C ATOM 0 H VAL A 27 3.951 -1.100 5.625 1.00 0.00 H new ATOM 0 HA VAL A 27 6.494 -2.197 5.077 1.00 0.00 H new ATOM 0 HB VAL A 27 3.724 -3.374 5.214 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.782 -5.591 5.639 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.142 -4.973 4.010 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.374 -4.878 5.290 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.515 -4.135 7.507 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.070 -3.324 7.206 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.577 -2.364 7.342 1.00 0.00 H new ATOM 375 N HIS A 28 4.435 -2.181 2.496 1.00 0.00 N ATOM 376 CA HIS A 28 4.429 -2.292 1.037 1.00 0.00 C ATOM 377 C HIS A 28 5.464 -1.353 0.379 1.00 0.00 C ATOM 378 O HIS A 28 6.192 -1.755 -0.529 1.00 0.00 O ATOM 379 CB HIS A 28 3.007 -2.036 0.516 1.00 0.00 C ATOM 380 CG HIS A 28 2.905 -2.118 -0.985 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.671 -3.248 -1.730 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.087 -1.087 -1.863 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.718 -2.917 -3.029 1.00 0.00 C ATOM 384 NE2 HIS A 28 2.998 -1.600 -3.176 1.00 0.00 N ATOM 0 H HIS A 28 3.570 -1.810 2.890 1.00 0.00 H new ATOM 0 HA HIS A 28 4.728 -3.303 0.761 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.327 -2.763 0.961 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.678 -1.050 0.843 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.492 -4.181 -1.358 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.268 -0.056 -1.598 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.555 -3.606 -3.845 1.00 0.00 H new ATOM 392 N LEU A 29 5.591 -0.114 0.866 1.00 0.00 N ATOM 393 CA LEU A 29 6.584 0.863 0.393 1.00 0.00 C ATOM 394 C LEU A 29 8.011 0.497 0.755 1.00 0.00 C ATOM 395 O LEU A 29 8.919 0.854 0.005 1.00 0.00 O ATOM 396 CB LEU A 29 6.334 2.233 1.007 1.00 0.00 C ATOM 397 CG LEU A 29 5.092 2.919 0.457 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.727 3.983 1.482 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.325 3.586 -0.898 1.00 0.00 C ATOM 0 H LEU A 29 4.997 0.247 1.613 1.00 0.00 H new ATOM 0 HA LEU A 29 6.470 0.869 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.234 2.127 2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.201 2.868 0.828 1.00 0.00 H new ATOM 0 HG LEU A 29 4.306 2.181 0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.838 4.519 1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.527 3.509 2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.554 4.684 1.589 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.402 4.057 -1.235 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.104 4.342 -0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.636 2.835 -1.624 1.00 0.00 H new ATOM 411 N ARG A 30 8.231 -0.238 1.851 1.00 0.00 N ATOM 412 CA ARG A 30 9.578 -0.702 2.198 1.00 0.00 C ATOM 413 C ARG A 30 10.188 -1.545 1.066 1.00 0.00 C ATOM 414 O ARG A 30 11.404 -1.559 0.906 1.00 0.00 O ATOM 415 CB ARG A 30 9.596 -1.497 3.513 1.00 0.00 C ATOM 416 CG ARG A 30 9.481 -0.614 4.763 1.00 0.00 C ATOM 417 CD ARG A 30 9.404 -1.463 6.037 1.00 0.00 C ATOM 418 NE ARG A 30 10.669 -2.182 6.301 1.00 0.00 N ATOM 419 CZ ARG A 30 11.608 -1.888 7.180 1.00 0.00 C ATOM 420 NH1 ARG A 30 11.534 -0.875 7.998 1.00 0.00 N ATOM 421 NH2 ARG A 30 12.663 -2.643 7.233 1.00 0.00 N ATOM 0 H ARG A 30 7.502 -0.522 2.506 1.00 0.00 H new ATOM 0 HA ARG A 30 10.186 0.191 2.338 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.774 -2.213 3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.520 -2.072 3.568 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.340 0.054 4.820 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.593 0.014 4.687 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.167 -0.822 6.886 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.591 -2.183 5.945 1.00 0.00 H new ATOM 0 HE ARG A 30 10.837 -3.011 5.731 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.719 -0.262 7.978 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.291 -0.696 8.657 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.751 -3.441 6.604 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.404 -2.438 7.903 1.00 0.00 H new ATOM 435 N LYS A 31 9.349 -2.184 0.235 1.00 0.00 N ATOM 436 CA LYS A 31 9.745 -2.948 -0.962 1.00 0.00 C ATOM 437 C LYS A 31 10.049 -2.052 -2.171 1.00 0.00 C ATOM 438 O LYS A 31 10.759 -2.482 -3.080 1.00 0.00 O ATOM 439 CB LYS A 31 8.666 -3.990 -1.311 1.00 0.00 C ATOM 440 CG LYS A 31 8.345 -4.944 -0.149 1.00 0.00 C ATOM 441 CD LYS A 31 7.281 -5.971 -0.554 1.00 0.00 C ATOM 442 CE LYS A 31 6.980 -6.899 0.629 1.00 0.00 C ATOM 443 NZ LYS A 31 5.985 -7.945 0.269 1.00 0.00 N ATOM 0 H LYS A 31 8.340 -2.184 0.382 1.00 0.00 H new ATOM 0 HA LYS A 31 10.675 -3.461 -0.718 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.754 -3.473 -1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.998 -4.573 -2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.253 -5.460 0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.994 -4.371 0.709 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.371 -5.461 -0.869 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.631 -6.554 -1.406 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.903 -7.374 0.963 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.603 -6.311 1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.807 -8.553 1.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.096 -7.492 -0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.355 -8.522 -0.513 1.00 0.00 H new ATOM 457 N HIS A 32 9.552 -0.810 -2.184 1.00 0.00 N ATOM 458 CA HIS A 32 9.935 0.209 -3.169 1.00 0.00 C ATOM 459 C HIS A 32 11.199 0.995 -2.766 1.00 0.00 C ATOM 460 O HIS A 32 11.972 1.388 -3.643 1.00 0.00 O ATOM 461 CB HIS A 32 8.734 1.135 -3.409 1.00 0.00 C ATOM 462 CG HIS A 32 7.569 0.424 -4.051 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.620 -0.342 -5.193 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.277 0.396 -3.604 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.399 -0.834 -5.431 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.522 -0.401 -4.491 1.00 0.00 N ATOM 0 H HIS A 32 8.866 -0.480 -1.505 1.00 0.00 H new ATOM 0 HA HIS A 32 10.203 -0.293 -4.099 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.414 1.562 -2.459 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.042 1.965 -4.044 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.900 0.897 -2.725 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.147 -1.484 -6.256 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.525 -0.608 -4.437 1.00 0.00 H new