USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 163:sc= -0.232 USER MOD Set 1.2: A 18 CYS SG : rot -93:sc= 0.148 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 155:sc= -1.33 (180deg=-2.29!) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.948 K(o=-5.6,f=-9.6) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -3.24! K(o=-5.6!,f=-8.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.2 (180deg=-0.933) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 74:sc= 0.394 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -5:sc= 0.597 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.446 -6.702 -0.491 1.00 0.00 N ATOM 103 CA LYS A 11 -6.065 -5.381 -0.514 1.00 0.00 C ATOM 104 C LYS A 11 -6.487 -5.003 -1.930 1.00 0.00 C ATOM 105 O LYS A 11 -5.866 -5.402 -2.916 1.00 0.00 O ATOM 106 CB LYS A 11 -5.098 -4.333 0.039 1.00 0.00 C ATOM 107 CG LYS A 11 -4.481 -4.718 1.373 1.00 0.00 C ATOM 108 CD LYS A 11 -5.351 -4.280 2.538 1.00 0.00 C ATOM 109 CE LYS A 11 -6.353 -5.358 2.922 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.802 -6.287 3.948 1.00 0.00 N ATOM 0 HA LYS A 11 -6.955 -5.413 0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.301 -4.168 -0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.627 -3.387 0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.338 -5.798 1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.495 -4.263 1.463 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.721 -4.045 3.396 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.882 -3.366 2.273 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.260 -4.891 3.305 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.636 -5.924 2.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.515 -7.007 4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.950 -6.752 3.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.556 -5.751 4.805 1.00 0.00 H new ATOM 124 N PRO A 12 -7.565 -4.212 -2.036 1.00 0.00 N ATOM 125 CA PRO A 12 -8.092 -3.761 -3.327 1.00 0.00 C ATOM 126 C PRO A 12 -7.169 -2.758 -4.011 1.00 0.00 C ATOM 127 O PRO A 12 -7.099 -2.701 -5.239 1.00 0.00 O ATOM 128 CB PRO A 12 -9.421 -3.098 -2.956 1.00 0.00 C ATOM 129 CG PRO A 12 -9.248 -2.671 -1.539 1.00 0.00 C ATOM 130 CD PRO A 12 -8.354 -3.699 -0.903 1.00 0.00 C ATOM 0 HA PRO A 12 -8.193 -4.583 -4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.633 -2.247 -3.603 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.254 -3.794 -3.061 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.803 -1.678 -1.482 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.209 -2.619 -1.027 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.717 -3.258 -0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.930 -4.490 -0.423 1.00 0.00 H new ATOM 138 N TYR A 13 -6.462 -1.970 -3.209 1.00 0.00 N ATOM 139 CA TYR A 13 -5.544 -0.967 -3.738 1.00 0.00 C ATOM 140 C TYR A 13 -4.150 -1.137 -3.141 1.00 0.00 C ATOM 141 O TYR A 13 -3.972 -1.087 -1.924 1.00 0.00 O ATOM 142 CB TYR A 13 -6.068 0.439 -3.445 1.00 0.00 C ATOM 143 CG TYR A 13 -7.551 0.597 -3.695 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.057 0.649 -4.988 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.447 0.692 -2.637 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.411 0.793 -5.221 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.803 0.836 -2.860 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.280 0.886 -4.154 1.00 0.00 C ATOM 149 OH TYR A 13 -11.629 1.029 -4.381 1.00 0.00 O ATOM 0 H TYR A 13 -6.506 -2.006 -2.191 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.477 -1.105 -4.817 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.855 0.688 -2.405 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.526 1.156 -4.062 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.380 0.576 -5.826 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.077 0.653 -1.623 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.787 0.833 -6.233 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.486 0.909 -2.026 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.102 1.079 -3.524 1.00 0.00 H new ATOM 159 N LYS A 14 -3.163 -1.337 -4.008 1.00 0.00 N ATOM 160 CA LYS A 14 -1.783 -1.512 -3.570 1.00 0.00 C ATOM 161 C LYS A 14 -0.880 -0.442 -4.176 1.00 0.00 C ATOM 162 O LYS A 14 -1.108 0.015 -5.297 1.00 0.00 O ATOM 163 CB LYS A 14 -1.276 -2.902 -3.958 1.00 0.00 C ATOM 164 CG LYS A 14 0.071 -3.251 -3.349 1.00 0.00 C ATOM 165 CD LYS A 14 -0.087 -3.930 -1.998 1.00 0.00 C ATOM 166 CE LYS A 14 -0.191 -5.440 -2.143 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.585 -5.875 -2.435 1.00 0.00 N ATOM 0 H LYS A 14 -3.293 -1.382 -5.019 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.757 -1.412 -2.485 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.009 -3.646 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.201 -2.962 -5.044 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.618 -3.908 -4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.665 -2.345 -3.234 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.764 -3.682 -1.363 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.978 -3.549 -1.500 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.469 -5.774 -2.944 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.154 -5.917 -1.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.706 -6.868 -2.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.253 -5.278 -1.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.771 -5.783 -3.454 1.00 0.00 H new ATOM 181 N CYS A 15 0.146 -0.049 -3.430 1.00 0.00 N ATOM 182 CA CYS A 15 1.085 0.966 -3.894 1.00 0.00 C ATOM 183 C CYS A 15 2.012 0.400 -4.966 1.00 0.00 C ATOM 184 O CYS A 15 2.251 -0.805 -5.020 1.00 0.00 O ATOM 185 CB CYS A 15 1.910 1.501 -2.722 1.00 0.00 C ATOM 186 SG CYS A 15 3.232 2.656 -3.209 1.00 0.00 S ATOM 0 H CYS A 15 0.349 -0.418 -2.501 1.00 0.00 H new ATOM 0 HA CYS A 15 0.511 1.784 -4.330 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.243 2.004 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.355 0.660 -2.191 1.00 0.00 H new ATOM 0 HG CYS A 15 3.629 3.326 -2.168 1.00 0.00 H new ATOM 191 N GLU A 16 2.530 1.281 -5.817 1.00 0.00 N ATOM 192 CA GLU A 16 3.430 0.868 -6.888 1.00 0.00 C ATOM 193 C GLU A 16 4.885 1.114 -6.500 1.00 0.00 C ATOM 194 O GLU A 16 5.776 0.359 -6.887 1.00 0.00 O ATOM 195 CB GLU A 16 3.100 1.621 -8.179 1.00 0.00 C ATOM 196 CG GLU A 16 1.924 1.035 -8.941 1.00 0.00 C ATOM 197 CD GLU A 16 0.588 1.413 -8.332 1.00 0.00 C ATOM 198 OE1 GLU A 16 0.452 2.565 -7.870 1.00 0.00 O ATOM 199 OE2 GLU A 16 -0.322 0.558 -8.318 1.00 0.00 O ATOM 0 H GLU A 16 2.342 2.283 -5.786 1.00 0.00 H new ATOM 0 HA GLU A 16 3.292 -0.200 -7.054 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.884 2.662 -7.938 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.978 1.620 -8.825 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.958 1.379 -9.975 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.015 -0.051 -8.963 1.00 0.00 H new ATOM 206 N GLU A 17 5.116 2.175 -5.734 1.00 0.00 N ATOM 207 CA GLU A 17 6.463 2.521 -5.295 1.00 0.00 C ATOM 208 C GLU A 17 7.048 1.421 -4.414 1.00 0.00 C ATOM 209 O GLU A 17 8.177 0.977 -4.622 1.00 0.00 O ATOM 210 CB GLU A 17 6.450 3.848 -4.533 1.00 0.00 C ATOM 211 CG GLU A 17 6.409 5.069 -5.437 1.00 0.00 C ATOM 212 CD GLU A 17 7.612 5.156 -6.355 1.00 0.00 C ATOM 213 OE1 GLU A 17 8.674 5.629 -5.900 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.491 4.750 -7.530 1.00 0.00 O ATOM 0 H GLU A 17 4.389 2.810 -5.405 1.00 0.00 H new ATOM 0 HA GLU A 17 7.090 2.625 -6.180 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.585 3.868 -3.870 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.337 3.903 -3.902 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.500 5.041 -6.038 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.359 5.969 -4.824 1.00 0.00 H new ATOM 221 N CYS A 18 6.270 0.987 -3.427 1.00 0.00 N ATOM 222 CA CYS A 18 6.709 -0.060 -2.512 1.00 0.00 C ATOM 223 C CYS A 18 5.664 -1.168 -2.412 1.00 0.00 C ATOM 224 O CYS A 18 6.002 -2.346 -2.302 1.00 0.00 O ATOM 225 CB CYS A 18 6.981 0.527 -1.126 1.00 0.00 C ATOM 226 SG CYS A 18 5.509 1.226 -0.312 1.00 0.00 S ATOM 0 H CYS A 18 5.333 1.344 -3.241 1.00 0.00 H new ATOM 0 HA CYS A 18 7.631 -0.489 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.399 -0.252 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.738 1.306 -1.215 1.00 0.00 H new ATOM 0 HG CYS A 18 5.426 2.495 -0.581 1.00 0.00 H new ATOM 231 N GLY A 19 4.393 -0.780 -2.450 1.00 0.00 N ATOM 232 CA GLY A 19 3.318 -1.751 -2.362 1.00 0.00 C ATOM 233 C GLY A 19 3.043 -2.185 -0.936 1.00 0.00 C ATOM 234 O GLY A 19 3.335 -3.319 -0.557 1.00 0.00 O ATOM 0 H GLY A 19 4.089 0.189 -2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.411 -1.324 -2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.572 -2.625 -2.962 1.00 0.00 H new ATOM 238 N LYS A 20 2.483 -1.279 -0.142 1.00 0.00 N ATOM 239 CA LYS A 20 2.168 -1.573 1.251 1.00 0.00 C ATOM 240 C LYS A 20 0.784 -2.202 1.376 1.00 0.00 C ATOM 241 O LYS A 20 0.594 -3.164 2.119 1.00 0.00 O ATOM 242 CB LYS A 20 2.237 -0.295 2.091 1.00 0.00 C ATOM 243 CG LYS A 20 2.129 -0.543 3.586 1.00 0.00 C ATOM 244 CD LYS A 20 2.722 0.604 4.386 1.00 0.00 C ATOM 245 CE LYS A 20 4.222 0.437 4.574 1.00 0.00 C ATOM 246 NZ LYS A 20 4.970 0.677 3.308 1.00 0.00 N ATOM 0 H LYS A 20 2.238 -0.335 -0.439 1.00 0.00 H new ATOM 0 HA LYS A 20 2.905 -2.285 1.621 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.177 0.216 1.883 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.435 0.376 1.784 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.082 -0.675 3.859 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.644 -1.469 3.840 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.521 1.546 3.876 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.236 0.659 5.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.571 1.130 5.339 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.433 -0.570 4.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.942 0.972 3.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.993 -0.199 2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.497 1.425 2.762 1.00 0.00 H new ATOM 260 N GLY A 21 -0.179 -1.652 0.643 1.00 0.00 N ATOM 261 CA GLY A 21 -1.533 -2.173 0.685 1.00 0.00 C ATOM 262 C GLY A 21 -2.463 -1.306 1.511 1.00 0.00 C ATOM 263 O GLY A 21 -2.178 -1.008 2.671 1.00 0.00 O ATOM 0 H GLY A 21 -0.046 -0.855 0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.921 -2.251 -0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.518 -3.181 1.099 1.00 0.00 H new ATOM 267 N PHE A 22 -3.576 -0.898 0.911 1.00 0.00 N ATOM 268 CA PHE A 22 -4.550 -0.057 1.598 1.00 0.00 C ATOM 269 C PHE A 22 -5.974 -0.468 1.235 1.00 0.00 C ATOM 270 O PHE A 22 -6.202 -1.131 0.223 1.00 0.00 O ATOM 271 CB PHE A 22 -4.325 1.414 1.243 1.00 0.00 C ATOM 272 CG PHE A 22 -2.910 1.871 1.451 1.00 0.00 C ATOM 273 CD1 PHE A 22 -1.933 1.596 0.508 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.556 2.576 2.591 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.629 2.016 0.697 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.255 2.998 2.785 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.290 2.717 1.837 1.00 0.00 C ATOM 0 H PHE A 22 -3.826 -1.136 -0.049 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.415 -0.189 2.672 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.601 1.574 0.201 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.990 2.031 1.847 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.193 1.047 -0.385 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.306 2.798 3.336 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.123 1.796 -0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.992 3.547 3.677 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.728 3.045 1.988 1.00 0.00 H new ATOM 287 N ILE A 23 -6.929 -0.069 2.070 1.00 0.00 N ATOM 288 CA ILE A 23 -8.330 -0.394 1.837 1.00 0.00 C ATOM 289 C ILE A 23 -9.027 0.709 1.048 1.00 0.00 C ATOM 290 O ILE A 23 -9.692 0.444 0.046 1.00 0.00 O ATOM 291 CB ILE A 23 -9.084 -0.617 3.162 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.427 -1.742 3.965 1.00 0.00 C ATOM 293 CG2 ILE A 23 -10.547 -0.935 2.893 1.00 0.00 C ATOM 294 CD1 ILE A 23 -8.613 -1.606 5.460 1.00 0.00 C ATOM 0 H ILE A 23 -6.757 0.479 2.913 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.347 -1.317 1.258 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.035 0.300 3.749 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.840 -2.697 3.641 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.361 -1.763 3.740 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.066 -1.090 3.839 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.008 -0.104 2.358 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.618 -1.839 2.288 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.121 -2.438 5.965 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.175 -0.667 5.797 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.677 -1.616 5.697 1.00 0.00 H new ATOM 306 N CYS A 24 -8.870 1.946 1.506 1.00 0.00 N ATOM 307 CA CYS A 24 -9.483 3.090 0.842 1.00 0.00 C ATOM 308 C CYS A 24 -8.498 3.759 -0.111 1.00 0.00 C ATOM 309 O CYS A 24 -7.319 3.916 0.209 1.00 0.00 O ATOM 310 CB CYS A 24 -9.977 4.102 1.877 1.00 0.00 C ATOM 311 SG CYS A 24 -11.585 3.698 2.597 1.00 0.00 S ATOM 0 H CYS A 24 -8.324 2.182 2.334 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.333 2.729 0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.241 4.175 2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -10.037 5.084 1.409 1.00 0.00 H new ATOM 0 HG CYS A 24 -11.915 4.611 3.461 1.00 0.00 H new ATOM 317 N ARG A 25 -8.988 4.148 -1.283 1.00 0.00 N ATOM 318 CA ARG A 25 -8.150 4.797 -2.284 1.00 0.00 C ATOM 319 C ARG A 25 -7.474 6.037 -1.707 1.00 0.00 C ATOM 320 O ARG A 25 -6.247 6.135 -1.686 1.00 0.00 O ATOM 321 CB ARG A 25 -8.984 5.180 -3.508 1.00 0.00 C ATOM 322 CG ARG A 25 -9.085 4.075 -4.546 1.00 0.00 C ATOM 323 CD ARG A 25 -9.647 4.595 -5.860 1.00 0.00 C ATOM 324 NE ARG A 25 -9.785 3.534 -6.855 1.00 0.00 N ATOM 325 CZ ARG A 25 -8.780 3.096 -7.606 1.00 0.00 C ATOM 326 NH1 ARG A 25 -7.571 3.624 -7.475 1.00 0.00 N ATOM 327 NH2 ARG A 25 -8.984 2.127 -8.489 1.00 0.00 N ATOM 0 H ARG A 25 -9.961 4.025 -1.563 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.377 4.091 -2.586 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.988 5.454 -3.182 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.547 6.064 -3.972 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.099 3.643 -4.716 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.722 3.276 -4.167 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.620 5.054 -5.682 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.993 5.375 -6.250 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.703 3.106 -6.980 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.410 4.368 -6.796 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.801 3.286 -8.053 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.913 1.718 -8.592 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.212 1.791 -9.065 1.00 0.00 H new ATOM 341 N ARG A 26 -8.284 6.982 -1.240 1.00 0.00 N ATOM 342 CA ARG A 26 -7.765 8.217 -0.664 1.00 0.00 C ATOM 343 C ARG A 26 -6.464 7.960 0.092 1.00 0.00 C ATOM 344 O ARG A 26 -5.476 8.670 -0.094 1.00 0.00 O ATOM 345 CB ARG A 26 -8.798 8.840 0.276 1.00 0.00 C ATOM 346 CG ARG A 26 -8.535 10.305 0.584 1.00 0.00 C ATOM 347 CD ARG A 26 -9.421 10.804 1.715 1.00 0.00 C ATOM 348 NE ARG A 26 -8.839 10.530 3.027 1.00 0.00 N ATOM 349 CZ ARG A 26 -7.927 11.305 3.603 1.00 0.00 C ATOM 350 NH1 ARG A 26 -7.495 12.396 2.987 1.00 0.00 N ATOM 351 NH2 ARG A 26 -7.446 10.988 4.799 1.00 0.00 N ATOM 0 H ARG A 26 -9.302 6.916 -1.249 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.561 8.911 -1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.788 8.743 -0.170 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.813 8.278 1.210 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.488 10.439 0.855 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.712 10.903 -0.310 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.579 11.877 1.605 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.399 10.329 1.646 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.150 9.698 3.528 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.863 12.642 2.068 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.795 12.989 3.432 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.777 10.149 5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.746 11.583 5.241 1.00 0.00 H new ATOM 365 N ASP A 27 -6.473 6.940 0.943 1.00 0.00 N ATOM 366 CA ASP A 27 -5.294 6.589 1.727 1.00 0.00 C ATOM 367 C ASP A 27 -4.083 6.380 0.823 1.00 0.00 C ATOM 368 O ASP A 27 -3.024 6.971 1.040 1.00 0.00 O ATOM 369 CB ASP A 27 -5.559 5.324 2.546 1.00 0.00 C ATOM 370 CG ASP A 27 -4.525 5.113 3.635 1.00 0.00 C ATOM 371 OD1 ASP A 27 -3.325 5.329 3.364 1.00 0.00 O ATOM 372 OD2 ASP A 27 -4.916 4.732 4.758 1.00 0.00 O ATOM 0 H ASP A 27 -7.283 6.342 1.108 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.080 7.414 2.406 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.549 5.387 2.997 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.565 4.459 1.882 1.00 0.00 H new ATOM 377 N LEU A 28 -4.246 5.537 -0.190 1.00 0.00 N ATOM 378 CA LEU A 28 -3.165 5.249 -1.127 1.00 0.00 C ATOM 379 C LEU A 28 -2.478 6.534 -1.577 1.00 0.00 C ATOM 380 O LEU A 28 -1.301 6.754 -1.290 1.00 0.00 O ATOM 381 CB LEU A 28 -3.706 4.494 -2.343 1.00 0.00 C ATOM 382 CG LEU A 28 -2.742 4.339 -3.519 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.487 3.596 -3.087 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.421 3.616 -4.673 1.00 0.00 C ATOM 0 H LEU A 28 -5.116 5.041 -0.384 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.431 4.626 -0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.017 3.500 -2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.600 5.008 -2.697 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.452 5.333 -3.859 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.813 3.495 -3.938 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.989 4.153 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.758 2.606 -2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.720 3.514 -5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.741 2.627 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.289 4.188 -5.000 1.00 0.00 H new ATOM 396 N TYR A 29 -3.221 7.381 -2.281 1.00 0.00 N ATOM 397 CA TYR A 29 -2.683 8.645 -2.770 1.00 0.00 C ATOM 398 C TYR A 29 -1.894 9.360 -1.678 1.00 0.00 C ATOM 399 O TYR A 29 -0.799 9.871 -1.919 1.00 0.00 O ATOM 400 CB TYR A 29 -3.814 9.545 -3.271 1.00 0.00 C ATOM 401 CG TYR A 29 -4.650 8.916 -4.363 1.00 0.00 C ATOM 402 CD1 TYR A 29 -4.057 8.396 -5.506 1.00 0.00 C ATOM 403 CD2 TYR A 29 -6.033 8.842 -4.250 1.00 0.00 C ATOM 404 CE1 TYR A 29 -4.817 7.821 -6.507 1.00 0.00 C ATOM 405 CE2 TYR A 29 -6.801 8.268 -5.245 1.00 0.00 C ATOM 406 CZ TYR A 29 -6.188 7.760 -6.372 1.00 0.00 C ATOM 407 OH TYR A 29 -6.949 7.187 -7.365 1.00 0.00 O ATOM 0 H TYR A 29 -4.197 7.215 -2.526 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.008 8.428 -3.597 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.461 9.802 -2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.388 10.477 -3.642 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.983 8.442 -5.615 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.516 9.240 -3.370 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.340 7.422 -7.390 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.875 8.217 -5.141 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.896 7.223 -7.114 1.00 0.00 H new ATOM 417 N THR A 30 -2.457 9.393 -0.475 1.00 0.00 N ATOM 418 CA THR A 30 -1.809 10.046 0.655 1.00 0.00 C ATOM 419 C THR A 30 -0.486 9.369 0.997 1.00 0.00 C ATOM 420 O THR A 30 0.517 10.036 1.251 1.00 0.00 O ATOM 421 CB THR A 30 -2.713 10.039 1.902 1.00 0.00 C ATOM 422 OG1 THR A 30 -3.962 10.672 1.605 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.039 10.756 3.063 1.00 0.00 C ATOM 0 H THR A 30 -3.362 8.975 -0.258 1.00 0.00 H new ATOM 0 HA THR A 30 -1.620 11.078 0.358 1.00 0.00 H new ATOM 0 HB THR A 30 -2.891 9.003 2.189 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.508 10.075 1.051 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.696 10.738 3.932 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.102 10.254 3.306 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.835 11.790 2.783 1.00 0.00 H new ATOM 431 N HIS A 31 -0.491 8.039 1.000 1.00 0.00 N ATOM 432 CA HIS A 31 0.709 7.271 1.309 1.00 0.00 C ATOM 433 C HIS A 31 1.867 7.685 0.405 1.00 0.00 C ATOM 434 O HIS A 31 3.021 7.721 0.834 1.00 0.00 O ATOM 435 CB HIS A 31 0.437 5.775 1.154 1.00 0.00 C ATOM 436 CG HIS A 31 1.661 4.973 0.833 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.633 4.677 1.765 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.066 4.402 -0.326 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.585 3.961 1.193 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.264 3.780 -0.076 1.00 0.00 N ATOM 0 H HIS A 31 -1.313 7.472 0.792 1.00 0.00 H new ATOM 0 HA HIS A 31 0.986 7.477 2.343 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.003 5.397 2.077 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.301 5.628 0.365 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.619 4.966 2.743 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.544 4.431 -1.271 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.474 3.587 1.680 1.00 0.00 H new ATOM 448 N HIS A 32 1.551 7.997 -0.848 1.00 0.00 N ATOM 449 CA HIS A 32 2.565 8.409 -1.812 1.00 0.00 C ATOM 450 C HIS A 32 3.427 9.533 -1.247 1.00 0.00 C ATOM 451 O HIS A 32 4.594 9.676 -1.612 1.00 0.00 O ATOM 452 CB HIS A 32 1.906 8.861 -3.116 1.00 0.00 C ATOM 453 CG HIS A 32 2.881 9.110 -4.225 1.00 0.00 C ATOM 454 ND1 HIS A 32 2.920 10.287 -4.942 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.857 8.326 -4.738 1.00 0.00 C ATOM 456 CE1 HIS A 32 3.878 10.215 -5.850 1.00 0.00 C ATOM 457 NE2 HIS A 32 4.462 9.035 -5.746 1.00 0.00 N ATOM 0 H HIS A 32 0.601 7.972 -1.219 1.00 0.00 H new ATOM 0 HA HIS A 32 3.206 7.552 -2.016 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.192 8.102 -3.435 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.339 9.773 -2.930 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.113 7.328 -4.415 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.139 10.989 -6.556 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.237 8.704 -6.321 1.00 0.00 H new ATOM 465 N MET A 33 2.845 10.328 -0.356 1.00 0.00 N ATOM 466 CA MET A 33 3.561 11.440 0.259 1.00 0.00 C ATOM 467 C MET A 33 4.911 10.983 0.802 1.00 0.00 C ATOM 468 O MET A 33 5.938 11.615 0.553 1.00 0.00 O ATOM 469 CB MET A 33 2.726 12.051 1.386 1.00 0.00 C ATOM 470 CG MET A 33 1.654 13.012 0.896 1.00 0.00 C ATOM 471 SD MET A 33 0.664 12.322 -0.444 1.00 0.00 S ATOM 472 CE MET A 33 -0.199 13.785 -1.014 1.00 0.00 C ATOM 0 H MET A 33 1.880 10.223 -0.043 1.00 0.00 H new ATOM 0 HA MET A 33 3.734 12.196 -0.507 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.252 11.249 1.952 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.388 12.578 2.073 1.00 0.00 H new ATOM 0 HG2 MET A 33 1.000 13.276 1.727 1.00 0.00 H new ATOM 0 HG3 MET A 33 2.126 13.934 0.557 1.00 0.00 H new ATOM 0 HE1 MET A 33 -0.854 13.521 -1.844 1.00 0.00 H new ATOM 0 HE2 MET A 33 -0.795 14.197 -0.199 1.00 0.00 H new ATOM 0 HE3 MET A 33 0.526 14.529 -1.346 1.00 0.00 H new ATOM 482 N VAL A 34 4.903 9.881 1.545 1.00 0.00 N ATOM 483 CA VAL A 34 6.127 9.339 2.122 1.00 0.00 C ATOM 484 C VAL A 34 7.218 9.199 1.066 1.00 0.00 C ATOM 485 O VAL A 34 8.389 9.476 1.326 1.00 0.00 O ATOM 486 CB VAL A 34 5.881 7.965 2.774 1.00 0.00 C ATOM 487 CG1 VAL A 34 4.563 7.964 3.535 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.899 6.866 1.723 1.00 0.00 C ATOM 0 H VAL A 34 4.062 9.346 1.761 1.00 0.00 H new ATOM 0 HA VAL A 34 6.454 10.043 2.887 1.00 0.00 H new ATOM 0 HB VAL A 34 6.684 7.770 3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.406 6.986 3.989 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.592 8.725 4.315 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.746 8.180 2.847 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.724 5.902 2.201 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.117 7.054 0.987 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.869 6.853 1.226 1.00 0.00 H new ATOM 498 N HIS A 35 6.825 8.768 -0.129 1.00 0.00 N ATOM 499 CA HIS A 35 7.770 8.592 -1.227 1.00 0.00 C ATOM 500 C HIS A 35 8.253 9.942 -1.749 1.00 0.00 C ATOM 501 O HIS A 35 9.380 10.067 -2.228 1.00 0.00 O ATOM 502 CB HIS A 35 7.124 7.795 -2.360 1.00 0.00 C ATOM 503 CG HIS A 35 6.846 6.367 -2.005 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.832 5.407 -1.918 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.684 5.737 -1.713 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.289 4.249 -1.589 1.00 0.00 C ATOM 507 NE2 HIS A 35 5.986 4.422 -1.458 1.00 0.00 N ATOM 0 H HIS A 35 5.860 8.534 -0.362 1.00 0.00 H new ATOM 0 HA HIS A 35 8.630 8.040 -0.849 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.190 8.278 -2.646 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.778 7.823 -3.232 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.826 5.566 -2.082 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.702 6.185 -1.686 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.820 3.319 -1.451 1.00 0.00 H new ATOM 515 N THR A 36 7.392 10.950 -1.654 1.00 0.00 N ATOM 516 CA THR A 36 7.729 12.290 -2.119 1.00 0.00 C ATOM 517 C THR A 36 8.377 13.110 -1.009 1.00 0.00 C ATOM 518 O THR A 36 8.340 14.339 -1.029 1.00 0.00 O ATOM 519 CB THR A 36 6.484 13.036 -2.634 1.00 0.00 C ATOM 520 OG1 THR A 36 5.525 13.174 -1.580 1.00 0.00 O ATOM 521 CG2 THR A 36 5.856 12.297 -3.805 1.00 0.00 C ATOM 0 H THR A 36 6.456 10.864 -1.259 1.00 0.00 H new ATOM 0 HA THR A 36 8.437 12.171 -2.940 1.00 0.00 H new ATOM 0 HB THR A 36 6.794 14.024 -2.974 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.839 12.691 -0.787 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.979 12.843 -4.151 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.579 12.220 -4.617 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.559 11.297 -3.487 1.00 0.00 H new