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 12 CYS SG : rot -159:sc= 2.09 USER MOD Set 1.2: A 15 CYS SG : rot 145:sc= 1.5 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.65 K(o=4.6,f=-1.5) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.397 K(o=4.6,f=-0.78) USER MOD Set 2.1: A 19 SER OG : rot 100:sc= 0.453 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.482 K(o=0.93,f=-0.36) 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 X(o=0,f=-0.48) 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=-0.61) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.363 4.096 1.941 1.00 0.00 N ATOM 105 CA TYR A 10 -3.900 4.052 1.893 1.00 0.00 C ATOM 106 C TYR A 10 -3.423 3.336 0.623 1.00 0.00 C ATOM 107 O TYR A 10 -3.364 2.106 0.584 1.00 0.00 O ATOM 108 CB TYR A 10 -3.341 3.407 3.169 1.00 0.00 C ATOM 109 CG TYR A 10 -3.740 4.119 4.443 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.039 5.266 4.861 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.843 3.659 5.183 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.449 5.954 6.019 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.248 4.337 6.346 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.547 5.487 6.772 1.00 0.00 C ATOM 115 OH TYR A 10 -4.926 6.155 7.896 1.00 0.00 O ATOM 0 HA TYR A 10 -3.515 5.071 1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.682 2.373 3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.253 3.381 3.104 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.189 5.617 4.295 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.381 2.781 4.857 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.921 6.843 6.332 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.094 3.979 6.913 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.699 5.706 8.298 1.00 0.00 H new ATOM 125 N LYS A 11 -3.095 4.103 -0.422 1.00 0.00 N ATOM 126 CA LYS A 11 -2.731 3.596 -1.759 1.00 0.00 C ATOM 127 C LYS A 11 -1.248 3.780 -2.089 1.00 0.00 C ATOM 128 O LYS A 11 -0.645 4.792 -1.723 1.00 0.00 O ATOM 129 CB LYS A 11 -3.615 4.230 -2.846 1.00 0.00 C ATOM 130 CG LYS A 11 -5.116 4.018 -2.586 1.00 0.00 C ATOM 131 CD LYS A 11 -5.949 4.355 -3.825 1.00 0.00 C ATOM 132 CE LYS A 11 -7.442 4.186 -3.521 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.281 4.524 -4.701 1.00 0.00 N ATOM 0 H LYS A 11 -3.073 5.121 -0.365 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.912 2.521 -1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.407 5.299 -2.901 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.354 3.804 -3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.294 2.982 -2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.434 4.642 -1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.748 5.379 -4.140 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.663 3.705 -4.652 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.638 3.158 -3.217 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.718 4.825 -2.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.285 4.399 -4.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.112 5.513 -4.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.034 3.897 -5.493 1.00 0.00 H new ATOM 147 N CYS A 12 -0.682 2.823 -2.824 1.00 0.00 N ATOM 148 CA CYS A 12 0.684 2.883 -3.338 1.00 0.00 C ATOM 149 C CYS A 12 0.822 3.977 -4.427 1.00 0.00 C ATOM 150 O CYS A 12 -0.048 4.088 -5.299 1.00 0.00 O ATOM 151 CB CYS A 12 1.077 1.485 -3.830 1.00 0.00 C ATOM 152 SG CYS A 12 2.791 1.473 -4.440 1.00 0.00 S ATOM 0 H CYS A 12 -1.172 1.967 -3.084 1.00 0.00 H new ATOM 0 HA CYS A 12 1.377 3.173 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.970 0.765 -3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.401 1.171 -4.625 1.00 0.00 H new ATOM 0 HG CYS A 12 2.962 0.458 -5.234 1.00 0.00 H new ATOM 157 N PRO A 13 1.903 4.783 -4.415 1.00 0.00 N ATOM 158 CA PRO A 13 2.205 5.750 -5.470 1.00 0.00 C ATOM 159 C PRO A 13 2.714 5.090 -6.767 1.00 0.00 C ATOM 160 O PRO A 13 2.807 5.766 -7.794 1.00 0.00 O ATOM 161 CB PRO A 13 3.254 6.683 -4.850 1.00 0.00 C ATOM 162 CG PRO A 13 3.999 5.784 -3.866 1.00 0.00 C ATOM 163 CD PRO A 13 2.907 4.845 -3.366 1.00 0.00 C ATOM 0 HA PRO A 13 1.309 6.284 -5.785 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.924 7.091 -5.606 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.789 7.530 -4.346 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.809 5.239 -4.351 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.443 6.357 -3.052 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.312 3.855 -3.158 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.474 5.214 -2.436 1.00 0.00 H new ATOM 171 N GLN A 14 3.053 3.792 -6.737 1.00 0.00 N ATOM 172 CA GLN A 14 3.659 3.050 -7.854 1.00 0.00 C ATOM 173 C GLN A 14 2.803 1.869 -8.358 1.00 0.00 C ATOM 174 O GLN A 14 2.917 1.509 -9.534 1.00 0.00 O ATOM 175 CB GLN A 14 5.062 2.581 -7.429 1.00 0.00 C ATOM 176 CG GLN A 14 6.035 3.758 -7.242 1.00 0.00 C ATOM 177 CD GLN A 14 7.382 3.316 -6.676 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.722 3.585 -5.531 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.208 2.633 -7.443 1.00 0.00 N ATOM 0 H GLN A 14 2.909 3.212 -5.910 1.00 0.00 H new ATOM 0 HA GLN A 14 3.725 3.729 -8.704 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.989 2.020 -6.497 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.459 1.899 -8.181 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.192 4.252 -8.201 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.587 4.493 -6.574 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.941 2.400 -8.399 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.114 2.337 -7.080 1.00 0.00 H new ATOM 188 N CYS A 15 1.931 1.301 -7.514 1.00 0.00 N ATOM 189 CA CYS A 15 1.058 0.158 -7.839 1.00 0.00 C ATOM 190 C CYS A 15 -0.444 0.509 -7.765 1.00 0.00 C ATOM 191 O CYS A 15 -0.843 1.570 -7.281 1.00 0.00 O ATOM 192 CB CYS A 15 1.339 -1.024 -6.884 1.00 0.00 C ATOM 193 SG CYS A 15 3.107 -1.344 -6.593 1.00 0.00 S ATOM 0 H CYS A 15 1.808 1.632 -6.557 1.00 0.00 H new ATOM 0 HA CYS A 15 1.289 -0.118 -8.868 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.855 -0.827 -5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.881 -1.924 -7.294 1.00 0.00 H new ATOM 0 HG CYS A 15 3.280 -1.738 -5.366 1.00 0.00 H new ATOM 198 N SER A 16 -1.285 -0.454 -8.155 1.00 0.00 N ATOM 199 CA SER A 16 -2.743 -0.440 -7.919 1.00 0.00 C ATOM 200 C SER A 16 -3.112 -0.871 -6.481 1.00 0.00 C ATOM 201 O SER A 16 -4.293 -0.989 -6.147 1.00 0.00 O ATOM 202 CB SER A 16 -3.457 -1.336 -8.942 1.00 0.00 C ATOM 203 OG SER A 16 -3.141 -0.940 -10.271 1.00 0.00 O ATOM 0 H SER A 16 -0.970 -1.286 -8.655 1.00 0.00 H new ATOM 0 HA SER A 16 -3.078 0.590 -8.042 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.164 -2.375 -8.788 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.535 -1.282 -8.789 1.00 0.00 H new ATOM 0 HG SER A 16 -3.605 -1.525 -10.906 1.00 0.00 H new ATOM 209 N TYR A 17 -2.111 -1.129 -5.627 1.00 0.00 N ATOM 210 CA TYR A 17 -2.255 -1.573 -4.237 1.00 0.00 C ATOM 211 C TYR A 17 -2.973 -0.533 -3.361 1.00 0.00 C ATOM 212 O TYR A 17 -2.642 0.656 -3.398 1.00 0.00 O ATOM 213 CB TYR A 17 -0.862 -1.890 -3.666 1.00 0.00 C ATOM 214 CG TYR A 17 -0.845 -2.258 -2.193 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.700 -1.254 -1.213 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.985 -3.605 -1.802 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.703 -1.592 0.152 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.975 -3.948 -0.437 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.833 -2.942 0.544 1.00 0.00 C ATOM 220 OH TYR A 17 -0.826 -3.267 1.864 1.00 0.00 O ATOM 0 H TYR A 17 -1.134 -1.028 -5.902 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.877 -2.468 -4.229 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.430 -2.712 -4.236 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.217 -1.024 -3.817 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.586 -0.222 -1.512 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.100 -4.375 -2.551 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.606 -0.819 0.900 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.076 -4.981 -0.140 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.926 -4.237 1.963 1.00 0.00 H new ATOM 230 N ALA A 18 -3.916 -0.999 -2.538 1.00 0.00 N ATOM 231 CA ALA A 18 -4.610 -0.206 -1.527 1.00 0.00 C ATOM 232 C ALA A 18 -4.859 -1.011 -0.236 1.00 0.00 C ATOM 233 O ALA A 18 -5.146 -2.210 -0.293 1.00 0.00 O ATOM 234 CB ALA A 18 -5.918 0.320 -2.132 1.00 0.00 C ATOM 0 H ALA A 18 -4.226 -1.971 -2.560 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.982 0.636 -1.236 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.449 0.915 -1.389 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.694 0.940 -3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.542 -0.520 -2.437 1.00 0.00 H new ATOM 240 N SER A 19 -4.801 -0.349 0.925 1.00 0.00 N ATOM 241 CA SER A 19 -5.101 -0.929 2.243 1.00 0.00 C ATOM 242 C SER A 19 -5.906 0.021 3.142 1.00 0.00 C ATOM 243 O SER A 19 -5.978 1.228 2.901 1.00 0.00 O ATOM 244 CB SER A 19 -3.807 -1.368 2.940 1.00 0.00 C ATOM 245 OG SER A 19 -4.120 -2.300 3.967 1.00 0.00 O ATOM 0 H SER A 19 -4.536 0.635 0.977 1.00 0.00 H new ATOM 0 HA SER A 19 -5.730 -1.802 2.070 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.127 -1.820 2.218 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.296 -0.503 3.362 1.00 0.00 H new ATOM 0 HG SER A 19 -3.950 -3.210 3.646 1.00 0.00 H new ATOM 251 N ALA A 20 -6.512 -0.531 4.194 1.00 0.00 N ATOM 252 CA ALA A 20 -7.268 0.201 5.216 1.00 0.00 C ATOM 253 C ALA A 20 -6.401 0.685 6.402 1.00 0.00 C ATOM 254 O ALA A 20 -6.913 1.342 7.310 1.00 0.00 O ATOM 255 CB ALA A 20 -8.433 -0.692 5.666 1.00 0.00 C ATOM 0 H ALA A 20 -6.490 -1.536 4.366 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.649 1.124 4.779 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.015 -0.174 6.428 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.071 -0.916 4.811 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.041 -1.621 6.079 1.00 0.00 H new ATOM 261 N ILE A 21 -5.099 0.365 6.403 1.00 0.00 N ATOM 262 CA ILE A 21 -4.145 0.651 7.490 1.00 0.00 C ATOM 263 C ILE A 21 -2.859 1.273 6.914 1.00 0.00 C ATOM 264 O ILE A 21 -2.292 0.761 5.946 1.00 0.00 O ATOM 265 CB ILE A 21 -3.863 -0.647 8.290 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.156 -1.211 8.932 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.782 -0.429 9.365 1.00 0.00 C ATOM 268 CD1 ILE A 21 -4.979 -2.539 9.680 1.00 0.00 C ATOM 0 H ILE A 21 -4.663 -0.119 5.618 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.573 1.378 8.180 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.488 -1.382 7.577 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.553 -0.470 9.626 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.903 -1.348 8.150 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.612 -1.361 9.904 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.854 -0.111 8.889 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.113 0.339 10.064 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.937 -2.854 10.094 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.615 -3.300 8.990 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.260 -2.408 10.488 1.00 0.00 H new ATOM 280 N LYS A 22 -2.353 2.342 7.549 1.00 0.00 N ATOM 281 CA LYS A 22 -1.126 3.058 7.139 1.00 0.00 C ATOM 282 C LYS A 22 0.127 2.175 7.200 1.00 0.00 C ATOM 283 O LYS A 22 0.952 2.200 6.288 1.00 0.00 O ATOM 284 CB LYS A 22 -0.973 4.314 8.018 1.00 0.00 C ATOM 285 CG LYS A 22 0.104 5.276 7.488 1.00 0.00 C ATOM 286 CD LYS A 22 0.326 6.490 8.406 1.00 0.00 C ATOM 287 CE LYS A 22 -0.899 7.411 8.480 1.00 0.00 C ATOM 288 NZ LYS A 22 -0.650 8.582 9.361 1.00 0.00 N ATOM 0 H LYS A 22 -2.791 2.744 8.378 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.228 3.346 6.093 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.928 4.836 8.069 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.719 4.013 9.034 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.044 4.735 7.376 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.184 5.625 6.496 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.574 6.141 9.409 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.182 7.060 8.046 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.156 7.756 7.479 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.755 6.849 8.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.498 9.183 9.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.429 8.252 10.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.152 9.131 8.990 1.00 0.00 H new ATOM 302 N ALA A 23 0.248 1.351 8.243 1.00 0.00 N ATOM 303 CA ALA A 23 1.364 0.421 8.435 1.00 0.00 C ATOM 304 C ALA A 23 1.465 -0.647 7.329 1.00 0.00 C ATOM 305 O ALA A 23 2.570 -1.006 6.921 1.00 0.00 O ATOM 306 CB ALA A 23 1.205 -0.235 9.810 1.00 0.00 C ATOM 0 H ALA A 23 -0.441 1.310 8.994 1.00 0.00 H new ATOM 0 HA ALA A 23 2.294 0.987 8.378 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.025 -0.933 9.977 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.219 0.533 10.583 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.257 -0.772 9.849 1.00 0.00 H new ATOM 312 N ASN A 24 0.332 -1.113 6.789 1.00 0.00 N ATOM 313 CA ASN A 24 0.313 -2.060 5.670 1.00 0.00 C ATOM 314 C ASN A 24 0.925 -1.431 4.406 1.00 0.00 C ATOM 315 O ASN A 24 1.774 -2.043 3.755 1.00 0.00 O ATOM 316 CB ASN A 24 -1.133 -2.523 5.417 1.00 0.00 C ATOM 317 CG ASN A 24 -1.724 -3.427 6.487 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.077 -3.874 7.423 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.994 -3.731 6.360 1.00 0.00 N ATOM 0 H ASN A 24 -0.596 -0.844 7.116 1.00 0.00 H new ATOM 0 HA ASN A 24 0.921 -2.927 5.926 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.767 -1.642 5.319 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.167 -3.048 4.462 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.443 -4.341 7.043 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.532 -3.357 5.578 1.00 0.00 H new ATOM 326 N LEU A 25 0.576 -0.171 4.111 1.00 0.00 N ATOM 327 CA LEU A 25 1.194 0.594 3.030 1.00 0.00 C ATOM 328 C LEU A 25 2.679 0.880 3.305 1.00 0.00 C ATOM 329 O LEU A 25 3.489 0.776 2.389 1.00 0.00 O ATOM 330 CB LEU A 25 0.390 1.883 2.783 1.00 0.00 C ATOM 331 CG LEU A 25 1.001 2.775 1.685 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.066 2.057 0.337 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.182 4.049 1.514 1.00 0.00 C ATOM 0 H LEU A 25 -0.144 0.343 4.619 1.00 0.00 H new ATOM 0 HA LEU A 25 1.169 -0.006 2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.630 1.620 2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.330 2.450 3.712 1.00 0.00 H new ATOM 0 HG LEU A 25 2.015 3.017 2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.503 2.721 -0.408 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.681 1.162 0.431 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.060 1.775 0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.628 4.667 0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.839 3.790 1.232 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.170 4.602 2.453 1.00 0.00 H new ATOM 345 N ASN A 26 3.067 1.181 4.548 1.00 0.00 N ATOM 346 CA ASN A 26 4.473 1.382 4.911 1.00 0.00 C ATOM 347 C ASN A 26 5.316 0.124 4.613 1.00 0.00 C ATOM 348 O ASN A 26 6.342 0.218 3.945 1.00 0.00 O ATOM 349 CB ASN A 26 4.550 1.821 6.384 1.00 0.00 C ATOM 350 CG ASN A 26 5.943 2.252 6.831 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.839 2.525 6.046 1.00 0.00 O ATOM 352 ND2 ASN A 26 6.166 2.344 8.121 1.00 0.00 N ATOM 0 H ASN A 26 2.419 1.292 5.328 1.00 0.00 H new ATOM 0 HA ASN A 26 4.904 2.174 4.298 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.857 2.647 6.543 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.215 0.998 7.016 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.081 2.641 8.461 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.425 2.118 8.784 1.00 0.00 H new ATOM 359 N VAL A 27 4.852 -1.071 4.995 1.00 0.00 N ATOM 360 CA VAL A 27 5.519 -2.347 4.656 1.00 0.00 C ATOM 361 C VAL A 27 5.529 -2.605 3.146 1.00 0.00 C ATOM 362 O VAL A 27 6.530 -3.087 2.618 1.00 0.00 O ATOM 363 CB VAL A 27 4.848 -3.520 5.399 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.384 -4.896 4.983 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.080 -3.393 6.908 1.00 0.00 C ATOM 0 H VAL A 27 4.003 -1.188 5.549 1.00 0.00 H new ATOM 0 HA VAL A 27 6.557 -2.269 4.980 1.00 0.00 H new ATOM 0 HB VAL A 27 3.792 -3.460 5.137 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.867 -5.673 5.546 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.214 -5.046 3.917 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.453 -4.948 5.190 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.601 -4.227 7.421 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.150 -3.406 7.114 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.654 -2.455 7.264 1.00 0.00 H new ATOM 375 N HIS A 28 4.466 -2.240 2.423 1.00 0.00 N ATOM 376 CA HIS A 28 4.447 -2.342 0.963 1.00 0.00 C ATOM 377 C HIS A 28 5.485 -1.407 0.307 1.00 0.00 C ATOM 378 O HIS A 28 6.200 -1.808 -0.613 1.00 0.00 O ATOM 379 CB HIS A 28 3.022 -2.073 0.453 1.00 0.00 C ATOM 380 CG HIS A 28 2.913 -2.141 -1.048 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.655 -3.260 -1.804 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.125 -1.108 -1.916 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.717 -2.919 -3.100 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.028 -1.608 -3.233 1.00 0.00 N ATOM 0 H HIS A 28 3.606 -1.870 2.828 1.00 0.00 H new ATOM 0 HA HIS A 28 4.734 -3.354 0.677 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.340 -2.800 0.895 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.701 -1.088 0.791 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.451 -4.191 -1.441 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.331 -0.084 -1.642 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.543 -3.596 -3.923 1.00 0.00 H new ATOM 392 N LEU A 29 5.630 -0.176 0.806 1.00 0.00 N ATOM 393 CA LEU A 29 6.640 0.789 0.347 1.00 0.00 C ATOM 394 C LEU A 29 8.058 0.409 0.748 1.00 0.00 C ATOM 395 O LEU A 29 8.985 0.754 0.019 1.00 0.00 O ATOM 396 CB LEU A 29 6.384 2.167 0.943 1.00 0.00 C ATOM 397 CG LEU A 29 5.138 2.848 0.393 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.766 3.903 1.429 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.357 3.527 -0.960 1.00 0.00 C ATOM 0 H LEU A 29 5.039 0.187 1.554 1.00 0.00 H new ATOM 0 HA LEU A 29 6.554 0.790 -0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.289 2.074 2.025 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.249 2.802 0.753 1.00 0.00 H new ATOM 0 HG LEU A 29 4.361 2.102 0.224 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.874 4.437 1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.568 3.420 2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.590 4.608 1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.427 3.990 -1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.129 4.291 -0.863 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.672 2.784 -1.693 1.00 0.00 H new ATOM 411 N ARG A 30 8.245 -0.320 1.854 1.00 0.00 N ATOM 412 CA ARG A 30 9.574 -0.799 2.257 1.00 0.00 C ATOM 413 C ARG A 30 10.204 -1.718 1.194 1.00 0.00 C ATOM 414 O ARG A 30 11.424 -1.870 1.153 1.00 0.00 O ATOM 415 CB ARG A 30 9.522 -1.502 3.627 1.00 0.00 C ATOM 416 CG ARG A 30 9.497 -0.510 4.800 1.00 0.00 C ATOM 417 CD ARG A 30 9.277 -1.190 6.158 1.00 0.00 C ATOM 418 NE ARG A 30 10.353 -2.145 6.490 1.00 0.00 N ATOM 419 CZ ARG A 30 10.436 -2.918 7.553 1.00 0.00 C ATOM 420 NH1 ARG A 30 9.542 -2.920 8.503 1.00 0.00 N ATOM 421 NH2 ARG A 30 11.454 -3.716 7.660 1.00 0.00 N ATOM 0 H ARG A 30 7.493 -0.592 2.487 1.00 0.00 H new ATOM 0 HA ARG A 30 10.213 0.079 2.348 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.636 -2.135 3.673 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.387 -2.157 3.728 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.438 0.039 4.824 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.705 0.221 4.634 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.217 -0.430 6.937 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.321 -1.713 6.149 1.00 0.00 H new ATOM 0 HE ARG A 30 11.119 -2.214 5.820 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.732 -2.303 8.442 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.653 -3.539 9.306 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.167 -3.734 6.930 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.541 -4.325 8.474 1.00 0.00 H new ATOM 435 N LYS A 31 9.382 -2.295 0.301 1.00 0.00 N ATOM 436 CA LYS A 31 9.811 -3.055 -0.887 1.00 0.00 C ATOM 437 C LYS A 31 10.219 -2.142 -2.053 1.00 0.00 C ATOM 438 O LYS A 31 11.067 -2.536 -2.857 1.00 0.00 O ATOM 439 CB LYS A 31 8.701 -4.031 -1.323 1.00 0.00 C ATOM 440 CG LYS A 31 8.278 -5.003 -0.207 1.00 0.00 C ATOM 441 CD LYS A 31 7.142 -5.923 -0.677 1.00 0.00 C ATOM 442 CE LYS A 31 6.632 -6.841 0.445 1.00 0.00 C ATOM 443 NZ LYS A 31 7.627 -7.881 0.828 1.00 0.00 N ATOM 0 H LYS A 31 8.367 -2.244 0.389 1.00 0.00 H new ATOM 0 HA LYS A 31 10.698 -3.622 -0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.831 -3.460 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.047 -4.604 -2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.134 -5.604 0.100 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.955 -4.439 0.668 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.317 -5.316 -1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.492 -6.532 -1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.386 -6.238 1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.710 -7.326 0.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.235 -8.473 1.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.844 -8.475 0.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.498 -7.422 1.162 1.00 0.00 H new ATOM 457 N HIS A 32 9.659 -0.929 -2.145 1.00 0.00 N ATOM 458 CA HIS A 32 10.029 0.067 -3.159 1.00 0.00 C ATOM 459 C HIS A 32 11.243 0.936 -2.769 1.00 0.00 C ATOM 460 O HIS A 32 12.071 1.250 -3.627 1.00 0.00 O ATOM 461 CB HIS A 32 8.816 0.966 -3.434 1.00 0.00 C ATOM 462 CG HIS A 32 7.643 0.257 -4.062 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.679 -0.540 -5.181 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.339 0.331 -3.658 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.431 -0.947 -5.450 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.557 -0.434 -4.549 1.00 0.00 N ATOM 0 H HIS A 32 8.928 -0.608 -1.510 1.00 0.00 H new ATOM 0 HA HIS A 32 10.328 -0.483 -4.051 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.493 1.416 -2.495 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.125 1.781 -4.088 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.971 0.880 -2.804 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.159 -1.594 -6.271 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.547 -0.572 -4.521 1.00 0.00 H new