USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 204 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 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -177:sc= 0.68 (180deg=0.668) USER MOD Set 2.1: A 15 CYS SG : rot 172:sc= 0.74 USER MOD Set 2.2: A 18 CYS SG : rot -46:sc= -0.192 USER MOD Set 2.3: A 22 TYR OH : rot -171:sc= -1.03 USER MOD Set 2.4: A 31 HIS : no HE2:sc= -1.23 K(o=-2.3,f=-10!) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -0.57 K(o=-2.3,f=-4.7) USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= -0.913 (180deg=-0.944) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 140:sc= 0.351 (180deg=-0.563) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.19 K(o=0.19,f=-3.5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.138 K(o=-0.14,f=-3.7!) USER MOD Single : A 32 GLN : amide:sc= -0.0136 K(o=-0.014,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.511 -7.685 -1.354 1.00 0.00 N ATOM 103 CA LYS A 11 -6.859 -6.386 -0.790 1.00 0.00 C ATOM 104 C LYS A 11 -7.097 -5.360 -1.893 1.00 0.00 C ATOM 105 O LYS A 11 -6.444 -5.371 -2.936 1.00 0.00 O ATOM 106 CB LYS A 11 -5.748 -5.898 0.143 1.00 0.00 C ATOM 107 CG LYS A 11 -5.704 -6.633 1.472 1.00 0.00 C ATOM 108 CD LYS A 11 -4.889 -7.912 1.375 1.00 0.00 C ATOM 109 CE LYS A 11 -3.396 -7.621 1.359 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.914 -7.123 2.677 1.00 0.00 N ATOM 0 HA LYS A 11 -7.781 -6.501 -0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.787 -6.013 -0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.884 -4.833 0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.274 -5.983 2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.719 -6.870 1.791 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.125 -8.560 2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.165 -8.453 0.470 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.852 -8.527 1.092 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.179 -6.880 0.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.896 -6.920 2.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.427 -6.254 2.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.083 -7.847 3.404 1.00 0.00 H new ATOM 124 N PRO A 12 -8.054 -4.450 -1.659 1.00 0.00 N ATOM 125 CA PRO A 12 -8.399 -3.398 -2.620 1.00 0.00 C ATOM 126 C PRO A 12 -7.299 -2.351 -2.753 1.00 0.00 C ATOM 127 O PRO A 12 -7.000 -1.887 -3.854 1.00 0.00 O ATOM 128 CB PRO A 12 -9.663 -2.773 -2.024 1.00 0.00 C ATOM 129 CG PRO A 12 -9.570 -3.050 -0.564 1.00 0.00 C ATOM 130 CD PRO A 12 -8.873 -4.377 -0.437 1.00 0.00 C ATOM 0 HA PRO A 12 -8.537 -3.795 -3.626 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.706 -1.702 -2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.563 -3.213 -2.454 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.012 -2.266 -0.053 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.560 -3.084 -0.110 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.259 -4.424 0.462 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.584 -5.201 -0.380 1.00 0.00 H new ATOM 138 N TYR A 13 -6.700 -1.982 -1.626 1.00 0.00 N ATOM 139 CA TYR A 13 -5.634 -0.988 -1.617 1.00 0.00 C ATOM 140 C TYR A 13 -4.311 -1.611 -1.181 1.00 0.00 C ATOM 141 O TYR A 13 -4.055 -1.783 0.011 1.00 0.00 O ATOM 142 CB TYR A 13 -5.997 0.171 -0.686 1.00 0.00 C ATOM 143 CG TYR A 13 -7.458 0.553 -0.737 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.049 0.963 -1.926 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.249 0.504 0.405 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.384 1.314 -1.976 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.586 0.852 0.363 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.148 1.257 -0.829 1.00 0.00 C ATOM 149 OH TYR A 13 -11.479 1.605 -0.875 1.00 0.00 O ATOM 0 H TYR A 13 -6.935 -2.357 -0.707 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.518 -0.608 -2.632 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.737 -0.100 0.337 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.393 1.040 -0.949 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.454 1.008 -2.826 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.812 0.189 1.341 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.827 1.631 -2.908 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.187 0.807 1.259 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.873 1.509 0.017 1.00 0.00 H new ATOM 159 N LYS A 14 -3.473 -1.946 -2.156 1.00 0.00 N ATOM 160 CA LYS A 14 -2.175 -2.549 -1.876 1.00 0.00 C ATOM 161 C LYS A 14 -1.057 -1.522 -2.020 1.00 0.00 C ATOM 162 O LYS A 14 -1.121 -0.634 -2.870 1.00 0.00 O ATOM 163 CB LYS A 14 -1.923 -3.728 -2.818 1.00 0.00 C ATOM 164 CG LYS A 14 -1.895 -3.339 -4.286 1.00 0.00 C ATOM 165 CD LYS A 14 -0.494 -2.960 -4.736 1.00 0.00 C ATOM 166 CE LYS A 14 -0.519 -2.192 -6.049 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.223 -0.887 -5.915 1.00 0.00 N ATOM 0 H LYS A 14 -3.669 -1.810 -3.148 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.184 -2.910 -0.847 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.973 -4.195 -2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.699 -4.477 -2.664 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.260 -4.169 -4.890 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.571 -2.501 -4.454 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.015 -2.353 -3.967 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.108 -3.861 -4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.502 -2.020 -6.389 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.012 -2.794 -6.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.713 -0.160 -6.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.192 -0.976 -6.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.256 -0.612 -4.913 1.00 0.00 H new ATOM 181 N CYS A 15 -0.032 -1.649 -1.184 1.00 0.00 N ATOM 182 CA CYS A 15 1.102 -0.734 -1.218 1.00 0.00 C ATOM 183 C CYS A 15 2.139 -1.189 -2.240 1.00 0.00 C ATOM 184 O CYS A 15 2.298 -2.384 -2.487 1.00 0.00 O ATOM 185 CB CYS A 15 1.745 -0.633 0.167 1.00 0.00 C ATOM 186 SG CYS A 15 2.778 0.849 0.402 1.00 0.00 S ATOM 0 H CYS A 15 0.036 -2.378 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 15 0.734 0.249 -1.513 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.959 -0.638 0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.356 -1.519 0.337 1.00 0.00 H new ATOM 0 HG CYS A 15 3.145 0.929 1.647 1.00 0.00 H new ATOM 191 N GLU A 16 2.841 -0.227 -2.832 1.00 0.00 N ATOM 192 CA GLU A 16 3.861 -0.530 -3.828 1.00 0.00 C ATOM 193 C GLU A 16 5.260 -0.316 -3.257 1.00 0.00 C ATOM 194 O GLU A 16 6.175 -1.100 -3.512 1.00 0.00 O ATOM 195 CB GLU A 16 3.667 0.341 -5.071 1.00 0.00 C ATOM 196 CG GLU A 16 3.695 1.832 -4.779 1.00 0.00 C ATOM 197 CD GLU A 16 3.905 2.667 -6.027 1.00 0.00 C ATOM 198 OE1 GLU A 16 4.961 2.509 -6.675 1.00 0.00 O ATOM 199 OE2 GLU A 16 3.014 3.478 -6.357 1.00 0.00 O ATOM 0 H GLU A 16 2.722 0.767 -2.639 1.00 0.00 H new ATOM 0 HA GLU A 16 3.758 -1.578 -4.108 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.448 0.106 -5.794 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.714 0.088 -5.537 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.758 2.123 -4.305 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.492 2.044 -4.066 1.00 0.00 H new ATOM 206 N LYS A 17 5.419 0.752 -2.483 1.00 0.00 N ATOM 207 CA LYS A 17 6.705 1.072 -1.873 1.00 0.00 C ATOM 208 C LYS A 17 7.300 -0.153 -1.186 1.00 0.00 C ATOM 209 O LYS A 17 8.470 -0.481 -1.385 1.00 0.00 O ATOM 210 CB LYS A 17 6.544 2.209 -0.862 1.00 0.00 C ATOM 211 CG LYS A 17 6.369 3.574 -1.505 1.00 0.00 C ATOM 212 CD LYS A 17 6.866 4.687 -0.597 1.00 0.00 C ATOM 213 CE LYS A 17 6.197 6.013 -0.923 1.00 0.00 C ATOM 214 NZ LYS A 17 6.828 6.679 -2.096 1.00 0.00 N ATOM 0 H LYS A 17 4.673 1.412 -2.263 1.00 0.00 H new ATOM 0 HA LYS A 17 7.385 1.390 -2.663 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.681 2.002 -0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.418 2.232 -0.212 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.912 3.604 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.316 3.735 -1.737 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.669 4.425 0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.946 4.788 -0.701 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.139 5.846 -1.126 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.255 6.672 -0.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.344 7.579 -2.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.832 6.862 -1.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.750 6.062 -2.929 1.00 0.00 H new ATOM 228 N CYS A 18 6.488 -0.826 -0.378 1.00 0.00 N ATOM 229 CA CYS A 18 6.934 -2.015 0.338 1.00 0.00 C ATOM 230 C CYS A 18 6.177 -3.252 -0.138 1.00 0.00 C ATOM 231 O CYS A 18 6.775 -4.295 -0.401 1.00 0.00 O ATOM 232 CB CYS A 18 6.738 -1.832 1.844 1.00 0.00 C ATOM 233 SG CYS A 18 5.002 -1.596 2.345 1.00 0.00 S ATOM 0 H CYS A 18 5.517 -0.568 -0.203 1.00 0.00 H new ATOM 0 HA CYS A 18 7.995 -2.157 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.139 -2.704 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.320 -0.971 2.173 1.00 0.00 H new ATOM 0 HG CYS A 18 4.437 -0.730 1.558 1.00 0.00 H new ATOM 238 N GLY A 19 4.858 -3.127 -0.247 1.00 0.00 N ATOM 239 CA GLY A 19 4.041 -4.241 -0.691 1.00 0.00 C ATOM 240 C GLY A 19 2.835 -4.467 0.199 1.00 0.00 C ATOM 241 O GLY A 19 1.768 -4.855 -0.275 1.00 0.00 O ATOM 0 H GLY A 19 4.341 -2.274 -0.036 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.706 -4.058 -1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.648 -5.146 -0.712 1.00 0.00 H new ATOM 245 N LYS A 20 3.005 -4.226 1.495 1.00 0.00 N ATOM 246 CA LYS A 20 1.923 -4.406 2.455 1.00 0.00 C ATOM 247 C LYS A 20 0.590 -3.959 1.862 1.00 0.00 C ATOM 248 O LYS A 20 0.535 -3.017 1.073 1.00 0.00 O ATOM 249 CB LYS A 20 2.213 -3.619 3.735 1.00 0.00 C ATOM 250 CG LYS A 20 1.475 -4.146 4.953 1.00 0.00 C ATOM 251 CD LYS A 20 2.262 -5.243 5.651 1.00 0.00 C ATOM 252 CE LYS A 20 1.419 -5.954 6.699 1.00 0.00 C ATOM 253 NZ LYS A 20 1.492 -5.276 8.023 1.00 0.00 N ATOM 0 H LYS A 20 3.883 -3.905 1.904 1.00 0.00 H new ATOM 0 HA LYS A 20 1.857 -5.467 2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.285 -3.643 3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.941 -2.575 3.579 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.292 -3.329 5.650 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.501 -4.532 4.651 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.613 -5.965 4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.146 -4.814 6.123 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.382 -5.991 6.367 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.758 -6.985 6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.904 -5.791 8.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.478 -5.263 8.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.144 -4.300 7.933 1.00 0.00 H new ATOM 267 N GLY A 21 -0.484 -4.642 2.250 1.00 0.00 N ATOM 268 CA GLY A 21 -1.801 -4.299 1.748 1.00 0.00 C ATOM 269 C GLY A 21 -2.708 -3.747 2.830 1.00 0.00 C ATOM 270 O GLY A 21 -2.363 -3.772 4.012 1.00 0.00 O ATOM 0 H GLY A 21 -0.464 -5.426 2.902 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.702 -3.563 0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.261 -5.184 1.309 1.00 0.00 H new ATOM 274 N TYR A 22 -3.871 -3.247 2.427 1.00 0.00 N ATOM 275 CA TYR A 22 -4.828 -2.682 3.371 1.00 0.00 C ATOM 276 C TYR A 22 -6.230 -2.648 2.769 1.00 0.00 C ATOM 277 O TYR A 22 -6.418 -2.232 1.627 1.00 0.00 O ATOM 278 CB TYR A 22 -4.403 -1.271 3.779 1.00 0.00 C ATOM 279 CG TYR A 22 -3.058 -1.220 4.468 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.955 -1.368 5.846 1.00 0.00 C ATOM 281 CD2 TYR A 22 -1.890 -1.024 3.742 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.728 -1.322 6.480 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.659 -0.978 4.367 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.583 -1.127 5.736 1.00 0.00 C ATOM 285 OH TYR A 22 0.641 -1.080 6.363 1.00 0.00 O ATOM 0 H TYR A 22 -4.174 -3.221 1.453 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.846 -3.318 4.256 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.372 -0.639 2.891 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.158 -0.851 4.443 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.849 -1.522 6.432 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.945 -0.905 2.670 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.666 -1.438 7.552 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.239 -0.826 3.787 1.00 0.00 H new ATOM 0 HH TYR A 22 1.326 -0.796 5.722 1.00 0.00 H new ATOM 295 N ASN A 23 -7.212 -3.090 3.549 1.00 0.00 N ATOM 296 CA ASN A 23 -8.598 -3.111 3.095 1.00 0.00 C ATOM 297 C ASN A 23 -9.332 -1.846 3.530 1.00 0.00 C ATOM 298 O ASN A 23 -10.482 -1.902 3.964 1.00 0.00 O ATOM 299 CB ASN A 23 -9.317 -4.345 3.642 1.00 0.00 C ATOM 300 CG ASN A 23 -9.431 -4.326 5.154 1.00 0.00 C ATOM 301 OD1 ASN A 23 -8.431 -4.197 5.861 1.00 0.00 O ATOM 302 ND2 ASN A 23 -10.653 -4.454 5.657 1.00 0.00 N ATOM 0 H ASN A 23 -7.074 -3.438 4.498 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.597 -3.153 2.006 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.314 -4.404 3.206 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.780 -5.242 3.332 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.792 -4.448 6.667 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.453 -4.558 5.033 1.00 0.00 H new ATOM 309 N SER A 24 -8.658 -0.707 3.410 1.00 0.00 N ATOM 310 CA SER A 24 -9.245 0.572 3.794 1.00 0.00 C ATOM 311 C SER A 24 -8.348 1.731 3.368 1.00 0.00 C ATOM 312 O SER A 24 -7.154 1.750 3.667 1.00 0.00 O ATOM 313 CB SER A 24 -9.474 0.618 5.306 1.00 0.00 C ATOM 314 OG SER A 24 -10.489 1.550 5.639 1.00 0.00 O ATOM 0 H SER A 24 -7.706 -0.643 3.050 1.00 0.00 H new ATOM 0 HA SER A 24 -10.204 0.672 3.285 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.753 -0.373 5.665 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.546 0.890 5.810 1.00 0.00 H new ATOM 0 HG SER A 24 -10.618 1.560 6.610 1.00 0.00 H new ATOM 320 N LYS A 25 -8.933 2.697 2.668 1.00 0.00 N ATOM 321 CA LYS A 25 -8.190 3.861 2.201 1.00 0.00 C ATOM 322 C LYS A 25 -7.493 4.563 3.362 1.00 0.00 C ATOM 323 O LYS A 25 -6.285 4.796 3.324 1.00 0.00 O ATOM 324 CB LYS A 25 -9.128 4.838 1.489 1.00 0.00 C ATOM 325 CG LYS A 25 -9.871 4.223 0.315 1.00 0.00 C ATOM 326 CD LYS A 25 -10.742 5.248 -0.392 1.00 0.00 C ATOM 327 CE LYS A 25 -9.935 6.079 -1.378 1.00 0.00 C ATOM 328 NZ LYS A 25 -10.767 6.546 -2.521 1.00 0.00 N ATOM 0 H LYS A 25 -9.920 2.697 2.412 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.431 3.519 1.498 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.853 5.220 2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.549 5.691 1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.154 3.804 -0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.491 3.398 0.667 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.550 4.740 -0.918 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.205 5.904 0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.509 6.940 -0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.101 5.487 -1.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.181 7.109 -3.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.154 5.724 -3.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.549 7.132 -2.165 1.00 0.00 H new ATOM 342 N PHE A 26 -8.262 4.897 4.393 1.00 0.00 N ATOM 343 CA PHE A 26 -7.718 5.572 5.565 1.00 0.00 C ATOM 344 C PHE A 26 -6.475 4.852 6.080 1.00 0.00 C ATOM 345 O PHE A 26 -5.419 5.460 6.252 1.00 0.00 O ATOM 346 CB PHE A 26 -8.772 5.647 6.672 1.00 0.00 C ATOM 347 CG PHE A 26 -8.210 6.038 8.009 1.00 0.00 C ATOM 348 CD1 PHE A 26 -8.075 7.372 8.356 1.00 0.00 C ATOM 349 CD2 PHE A 26 -7.818 5.070 8.920 1.00 0.00 C ATOM 350 CE1 PHE A 26 -7.558 7.734 9.585 1.00 0.00 C ATOM 351 CE2 PHE A 26 -7.300 5.426 10.151 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.171 6.760 10.485 1.00 0.00 C ATOM 0 H PHE A 26 -9.264 4.711 4.440 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.436 6.583 5.272 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.539 6.366 6.385 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.262 4.678 6.762 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.377 8.138 7.658 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.918 4.025 8.665 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.456 8.778 9.842 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.996 4.662 10.851 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.769 7.041 11.447 1.00 0.00 H new ATOM 362 N ASN A 27 -6.609 3.553 6.323 1.00 0.00 N ATOM 363 CA ASN A 27 -5.498 2.749 6.819 1.00 0.00 C ATOM 364 C ASN A 27 -4.250 2.962 5.967 1.00 0.00 C ATOM 365 O ASN A 27 -3.195 3.343 6.477 1.00 0.00 O ATOM 366 CB ASN A 27 -5.877 1.266 6.825 1.00 0.00 C ATOM 367 CG ASN A 27 -6.575 0.854 8.107 1.00 0.00 C ATOM 368 OD1 ASN A 27 -7.774 0.575 8.111 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.826 0.815 9.203 1.00 0.00 N ATOM 0 H ASN A 27 -7.476 3.034 6.185 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.280 3.066 7.839 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.528 1.057 5.976 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.978 0.663 6.694 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.241 0.546 10.095 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.836 1.054 9.153 1.00 0.00 H new ATOM 376 N LEU A 28 -4.377 2.715 4.668 1.00 0.00 N ATOM 377 CA LEU A 28 -3.260 2.881 3.745 1.00 0.00 C ATOM 378 C LEU A 28 -2.660 4.279 3.861 1.00 0.00 C ATOM 379 O LEU A 28 -1.463 4.433 4.101 1.00 0.00 O ATOM 380 CB LEU A 28 -3.719 2.629 2.308 1.00 0.00 C ATOM 381 CG LEU A 28 -2.641 2.741 1.229 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.713 1.537 1.275 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.276 2.875 -0.147 1.00 0.00 C ATOM 0 H LEU A 28 -5.242 2.399 4.230 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.492 2.153 4.008 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.154 1.631 2.257 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.515 3.336 2.073 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.051 3.636 1.423 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.952 1.634 0.500 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.232 1.486 2.252 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.289 0.627 1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.494 2.954 -0.902 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.891 1.998 -0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.899 3.769 -0.175 1.00 0.00 H new ATOM 395 N ASP A 29 -3.500 5.293 3.691 1.00 0.00 N ATOM 396 CA ASP A 29 -3.054 6.679 3.781 1.00 0.00 C ATOM 397 C ASP A 29 -2.005 6.842 4.876 1.00 0.00 C ATOM 398 O ASP A 29 -0.921 7.374 4.636 1.00 0.00 O ATOM 399 CB ASP A 29 -4.242 7.603 4.053 1.00 0.00 C ATOM 400 CG ASP A 29 -4.035 8.994 3.485 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.093 9.683 3.930 1.00 0.00 O ATOM 402 OD2 ASP A 29 -4.815 9.392 2.595 1.00 0.00 O ATOM 0 H ASP A 29 -4.494 5.182 3.490 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.603 6.952 2.827 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.143 7.168 3.621 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.405 7.673 5.128 1.00 0.00 H new ATOM 407 N MET A 30 -2.335 6.381 6.078 1.00 0.00 N ATOM 408 CA MET A 30 -1.420 6.476 7.210 1.00 0.00 C ATOM 409 C MET A 30 -0.155 5.663 6.956 1.00 0.00 C ATOM 410 O MET A 30 0.948 6.210 6.912 1.00 0.00 O ATOM 411 CB MET A 30 -2.105 5.990 8.489 1.00 0.00 C ATOM 412 CG MET A 30 -2.855 7.085 9.230 1.00 0.00 C ATOM 413 SD MET A 30 -1.780 8.439 9.742 1.00 0.00 S ATOM 414 CE MET A 30 -2.210 8.576 11.475 1.00 0.00 C ATOM 0 H MET A 30 -3.228 5.938 6.293 1.00 0.00 H new ATOM 0 HA MET A 30 -1.140 7.522 7.332 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.802 5.190 8.237 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.354 5.561 9.153 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.645 7.476 8.589 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.339 6.658 10.109 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.626 9.374 11.933 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.272 8.803 11.570 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.994 7.634 11.979 1.00 0.00 H new ATOM 424 N HIS A 31 -0.320 4.355 6.792 1.00 0.00 N ATOM 425 CA HIS A 31 0.809 3.467 6.542 1.00 0.00 C ATOM 426 C HIS A 31 1.871 4.163 5.696 1.00 0.00 C ATOM 427 O HIS A 31 3.064 4.076 5.987 1.00 0.00 O ATOM 428 CB HIS A 31 0.338 2.192 5.842 1.00 0.00 C ATOM 429 CG HIS A 31 1.438 1.447 5.149 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.439 0.784 5.825 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.688 1.263 3.832 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.260 0.224 4.954 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.826 0.500 3.737 1.00 0.00 N ATOM 0 H HIS A 31 -1.225 3.886 6.828 1.00 0.00 H new ATOM 0 HA HIS A 31 1.251 3.203 7.503 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.128 1.535 6.577 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.430 2.450 5.113 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.532 0.733 6.840 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.102 1.645 3.009 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.136 -0.360 5.196 1.00 0.00 H new ATOM 441 N GLN A 32 1.429 4.852 4.649 1.00 0.00 N ATOM 442 CA GLN A 32 2.342 5.561 3.761 1.00 0.00 C ATOM 443 C GLN A 32 3.422 6.286 4.557 1.00 0.00 C ATOM 444 O GLN A 32 4.616 6.062 4.351 1.00 0.00 O ATOM 445 CB GLN A 32 1.572 6.560 2.895 1.00 0.00 C ATOM 446 CG GLN A 32 0.540 5.911 1.988 1.00 0.00 C ATOM 447 CD GLN A 32 -0.053 6.883 0.988 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.520 7.939 0.717 1.00 0.00 O ATOM 449 NE2 GLN A 32 -1.207 6.533 0.433 1.00 0.00 N ATOM 0 H GLN A 32 0.445 4.934 4.395 1.00 0.00 H new ATOM 0 HA GLN A 32 2.824 4.827 3.115 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.072 7.280 3.543 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.280 7.119 2.284 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.003 5.082 1.452 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.260 5.490 2.597 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.647 5.649 0.686 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.653 7.149 -0.247 1.00 0.00 H new ATOM 458 N LYS A 33 2.997 7.156 5.466 1.00 0.00 N ATOM 459 CA LYS A 33 3.927 7.915 6.294 1.00 0.00 C ATOM 460 C LYS A 33 5.064 7.026 6.788 1.00 0.00 C ATOM 461 O LYS A 33 6.215 7.457 6.860 1.00 0.00 O ATOM 462 CB LYS A 33 3.193 8.532 7.487 1.00 0.00 C ATOM 463 CG LYS A 33 3.045 7.586 8.666 1.00 0.00 C ATOM 464 CD LYS A 33 2.183 8.191 9.761 1.00 0.00 C ATOM 465 CE LYS A 33 1.797 7.153 10.804 1.00 0.00 C ATOM 466 NZ LYS A 33 0.613 6.355 10.381 1.00 0.00 N ATOM 0 H LYS A 33 2.013 7.354 5.648 1.00 0.00 H new ATOM 0 HA LYS A 33 4.351 8.713 5.684 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.730 9.423 7.812 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.203 8.856 7.166 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.602 6.649 8.329 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.030 7.346 9.067 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.723 9.007 10.241 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.282 8.619 9.322 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.640 6.485 10.981 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.580 7.651 11.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.351 5.694 11.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.185 6.994 10.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.845 5.819 9.520 1.00 0.00 H new ATOM 480 N VAL A 34 4.735 5.784 7.125 1.00 0.00 N ATOM 481 CA VAL A 34 5.729 4.834 7.610 1.00 0.00 C ATOM 482 C VAL A 34 7.025 4.940 6.813 1.00 0.00 C ATOM 483 O VAL A 34 8.119 4.896 7.376 1.00 0.00 O ATOM 484 CB VAL A 34 5.208 3.386 7.531 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.259 2.412 8.040 1.00 0.00 C ATOM 486 CG2 VAL A 34 3.912 3.244 8.315 1.00 0.00 C ATOM 0 H VAL A 34 3.787 5.411 7.071 1.00 0.00 H new ATOM 0 HA VAL A 34 5.925 5.085 8.652 1.00 0.00 H new ATOM 0 HB VAL A 34 5.003 3.148 6.487 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.873 1.395 7.977 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.159 2.497 7.431 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.499 2.645 9.077 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.558 2.215 8.249 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.089 3.500 9.360 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.160 3.914 7.899 1.00 0.00 H new ATOM 496 N HIS A 35 6.894 5.081 5.497 1.00 0.00 N ATOM 497 CA HIS A 35 8.055 5.195 4.621 1.00 0.00 C ATOM 498 C HIS A 35 8.615 6.614 4.644 1.00 0.00 C ATOM 499 O HIS A 35 8.111 7.503 3.958 1.00 0.00 O ATOM 500 CB HIS A 35 7.681 4.804 3.191 1.00 0.00 C ATOM 501 CG HIS A 35 6.870 3.548 3.106 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.334 2.322 3.532 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.617 3.334 2.641 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.402 1.407 3.332 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.350 1.995 2.792 1.00 0.00 N ATOM 0 H HIS A 35 5.996 5.119 5.014 1.00 0.00 H new ATOM 0 HA HIS A 35 8.824 4.514 4.986 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.121 5.620 2.735 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.593 4.678 2.607 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.253 2.148 3.938 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.951 4.077 2.228 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.486 0.357 3.570 1.00 0.00 H new