USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 195 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 -164:sc= -1.67 USER MOD Set 1.2: A 14 THR OG1 : rot 93:sc= 0.137 USER MOD Set 1.3: A 17 CYS SG : rot 70:sc= 0.165 USER MOD Set 1.4: A 30 HIS : no HD1:sc= 0.31 K(o=-1.8,f=-6.9!) USER MOD Set 1.5: A 34 HIS : no HE2:sc= -0.723 K(o=-1.8,f=-2.4) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0647) USER MOD Single : A 19 TYR OH : rot -47:sc= 0.258 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 95:sc= -0.81 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.0328 K(o=-0.033,f=-0.9) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -4.005 -7.295 -3.403 1.00 0.00 N ATOM 105 CA LEU A 10 -3.014 -6.460 -4.074 1.00 0.00 C ATOM 106 C LEU A 10 -1.712 -6.418 -3.281 1.00 0.00 C ATOM 107 O LEU A 10 -1.649 -5.835 -2.198 1.00 0.00 O ATOM 108 CB LEU A 10 -3.556 -5.042 -4.262 1.00 0.00 C ATOM 109 CG LEU A 10 -4.862 -4.922 -5.048 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.439 -3.521 -4.912 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.637 -5.268 -6.513 1.00 0.00 C ATOM 0 HA LEU A 10 -2.809 -6.896 -5.052 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.705 -4.598 -3.278 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.795 -4.448 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.579 -5.631 -4.634 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.368 -3.454 -5.478 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.638 -3.310 -3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.725 -2.794 -5.299 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.577 -5.177 -7.057 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.903 -4.584 -6.940 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.269 -6.291 -6.593 1.00 0.00 H new ATOM 123 N LYS A 11 -0.672 -7.039 -3.828 1.00 0.00 N ATOM 124 CA LYS A 11 0.631 -7.070 -3.175 1.00 0.00 C ATOM 125 C LYS A 11 1.416 -5.794 -3.463 1.00 0.00 C ATOM 126 O LYS A 11 1.512 -5.358 -4.611 1.00 0.00 O ATOM 127 CB LYS A 11 1.430 -8.289 -3.643 1.00 0.00 C ATOM 128 CG LYS A 11 0.842 -9.613 -3.187 1.00 0.00 C ATOM 129 CD LYS A 11 1.887 -10.717 -3.189 1.00 0.00 C ATOM 130 CE LYS A 11 2.201 -11.183 -4.602 1.00 0.00 C ATOM 131 NZ LYS A 11 1.105 -12.018 -5.167 1.00 0.00 N ATOM 0 H LYS A 11 -0.707 -7.528 -4.723 1.00 0.00 H new ATOM 0 HA LYS A 11 0.468 -7.140 -2.100 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.485 -8.281 -4.732 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.452 -8.208 -3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.429 -9.503 -2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.017 -9.891 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.799 -10.358 -2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.529 -11.560 -2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.364 -10.316 -5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.129 -11.755 -4.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.424 -12.454 -6.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.851 -12.763 -4.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.274 -11.421 -5.353 1.00 0.00 H new ATOM 145 N CYS A 12 1.975 -5.199 -2.415 1.00 0.00 N ATOM 146 CA CYS A 12 2.752 -3.973 -2.556 1.00 0.00 C ATOM 147 C CYS A 12 3.944 -4.188 -3.484 1.00 0.00 C ATOM 148 O CYS A 12 4.635 -5.204 -3.423 1.00 0.00 O ATOM 149 CB CYS A 12 3.238 -3.493 -1.187 1.00 0.00 C ATOM 150 SG CYS A 12 4.379 -2.074 -1.258 1.00 0.00 S ATOM 0 H CYS A 12 1.905 -5.546 -1.458 1.00 0.00 H new ATOM 0 HA CYS A 12 2.106 -3.211 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.374 -3.220 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.735 -4.320 -0.679 1.00 0.00 H new ATOM 0 HG CYS A 12 5.000 -1.959 -0.122 1.00 0.00 H new ATOM 155 N PRO A 13 4.191 -3.207 -4.365 1.00 0.00 N ATOM 156 CA PRO A 13 5.299 -3.265 -5.323 1.00 0.00 C ATOM 157 C PRO A 13 6.659 -3.132 -4.645 1.00 0.00 C ATOM 158 O PRO A 13 7.649 -3.709 -5.095 1.00 0.00 O ATOM 159 CB PRO A 13 5.039 -2.066 -6.239 1.00 0.00 C ATOM 160 CG PRO A 13 4.250 -1.117 -5.406 1.00 0.00 C ATOM 161 CD PRO A 13 3.408 -1.967 -4.494 1.00 0.00 C ATOM 0 HA PRO A 13 5.335 -4.220 -5.847 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.973 -1.615 -6.576 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.488 -2.362 -7.132 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.906 -0.462 -4.833 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.626 -0.477 -6.029 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.253 -1.487 -3.528 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.422 -2.157 -4.918 1.00 0.00 H new ATOM 169 N THR A 14 6.701 -2.367 -3.558 1.00 0.00 N ATOM 170 CA THR A 14 7.939 -2.157 -2.819 1.00 0.00 C ATOM 171 C THR A 14 8.633 -3.482 -2.523 1.00 0.00 C ATOM 172 O THR A 14 8.084 -4.342 -1.834 1.00 0.00 O ATOM 173 CB THR A 14 7.682 -1.418 -1.492 1.00 0.00 C ATOM 174 OG1 THR A 14 7.086 -0.142 -1.750 1.00 0.00 O ATOM 175 CG2 THR A 14 8.978 -1.230 -0.718 1.00 0.00 C ATOM 0 H THR A 14 5.891 -1.883 -3.170 1.00 0.00 H new ATOM 0 HA THR A 14 8.584 -1.544 -3.449 1.00 0.00 H new ATOM 0 HB THR A 14 7.002 -2.022 -0.891 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.110 -0.222 -1.707 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.772 -0.706 0.215 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.415 -2.204 -0.498 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.677 -0.645 -1.316 1.00 0.00 H new ATOM 183 N ASP A 15 9.844 -3.639 -3.047 1.00 0.00 N ATOM 184 CA ASP A 15 10.615 -4.859 -2.837 1.00 0.00 C ATOM 185 C ASP A 15 10.614 -5.257 -1.364 1.00 0.00 C ATOM 186 O ASP A 15 10.065 -6.292 -0.990 1.00 0.00 O ATOM 187 CB ASP A 15 12.052 -4.670 -3.326 1.00 0.00 C ATOM 188 CG ASP A 15 12.907 -5.901 -3.098 1.00 0.00 C ATOM 189 OD1 ASP A 15 12.723 -6.895 -3.831 1.00 0.00 O ATOM 190 OD2 ASP A 15 13.761 -5.871 -2.187 1.00 0.00 O ATOM 0 H ASP A 15 10.313 -2.937 -3.620 1.00 0.00 H new ATOM 0 HA ASP A 15 10.146 -5.658 -3.411 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.042 -4.430 -4.389 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.499 -3.820 -2.811 1.00 0.00 H new ATOM 195 N GLY A 16 11.233 -4.425 -0.531 1.00 0.00 N ATOM 196 CA GLY A 16 11.293 -4.708 0.891 1.00 0.00 C ATOM 197 C GLY A 16 9.979 -4.427 1.593 1.00 0.00 C ATOM 198 O GLY A 16 9.944 -3.720 2.601 1.00 0.00 O ATOM 0 H GLY A 16 11.694 -3.561 -0.816 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.565 -5.753 1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.080 -4.106 1.345 1.00 0.00 H new ATOM 202 N CYS A 17 8.895 -4.981 1.060 1.00 0.00 N ATOM 203 CA CYS A 17 7.572 -4.786 1.641 1.00 0.00 C ATOM 204 C CYS A 17 6.656 -5.963 1.317 1.00 0.00 C ATOM 205 O CYS A 17 6.641 -6.459 0.190 1.00 0.00 O ATOM 206 CB CYS A 17 6.952 -3.486 1.124 1.00 0.00 C ATOM 207 SG CYS A 17 5.731 -2.743 2.253 1.00 0.00 S ATOM 0 H CYS A 17 8.907 -5.569 0.226 1.00 0.00 H new ATOM 0 HA CYS A 17 7.684 -4.723 2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.748 -2.764 0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.472 -3.681 0.165 1.00 0.00 H new ATOM 0 HG CYS A 17 6.338 -2.278 3.304 1.00 0.00 H new ATOM 212 N ASP A 18 5.895 -6.404 2.312 1.00 0.00 N ATOM 213 CA ASP A 18 4.975 -7.521 2.133 1.00 0.00 C ATOM 214 C ASP A 18 3.552 -7.119 2.504 1.00 0.00 C ATOM 215 O ASP A 18 2.781 -7.928 3.021 1.00 0.00 O ATOM 216 CB ASP A 18 5.418 -8.715 2.981 1.00 0.00 C ATOM 217 CG ASP A 18 4.952 -10.038 2.407 1.00 0.00 C ATOM 218 OD1 ASP A 18 5.583 -10.522 1.445 1.00 0.00 O ATOM 219 OD2 ASP A 18 3.954 -10.589 2.919 1.00 0.00 O ATOM 0 H ASP A 18 5.897 -6.005 3.251 1.00 0.00 H new ATOM 0 HA ASP A 18 4.990 -7.806 1.081 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.505 -8.719 3.058 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.027 -8.603 3.992 1.00 0.00 H new ATOM 224 N TYR A 19 3.209 -5.863 2.237 1.00 0.00 N ATOM 225 CA TYR A 19 1.879 -5.351 2.546 1.00 0.00 C ATOM 226 C TYR A 19 0.895 -5.681 1.428 1.00 0.00 C ATOM 227 O TYR A 19 1.208 -5.531 0.247 1.00 0.00 O ATOM 228 CB TYR A 19 1.930 -3.839 2.767 1.00 0.00 C ATOM 229 CG TYR A 19 0.570 -3.179 2.755 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.012 -2.762 1.564 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.134 -2.973 3.935 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.254 -2.158 1.549 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.377 -2.371 3.929 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.933 -1.965 2.734 1.00 0.00 C ATOM 235 OH TYR A 19 -3.171 -1.365 2.722 1.00 0.00 O ATOM 0 H TYR A 19 3.834 -5.181 1.807 1.00 0.00 H new ATOM 0 HA TYR A 19 1.535 -5.833 3.461 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.415 -3.636 3.722 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.550 -3.388 1.993 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.516 -2.913 0.634 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.298 -3.289 4.873 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.691 -1.839 0.615 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.911 -2.219 4.855 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.138 -0.557 2.169 1.00 0.00 H new ATOM 245 N SER A 20 -0.296 -6.130 1.810 1.00 0.00 N ATOM 246 CA SER A 20 -1.326 -6.484 0.841 1.00 0.00 C ATOM 247 C SER A 20 -2.714 -6.137 1.372 1.00 0.00 C ATOM 248 O SER A 20 -2.963 -6.191 2.577 1.00 0.00 O ATOM 249 CB SER A 20 -1.253 -7.976 0.509 1.00 0.00 C ATOM 250 OG SER A 20 -1.480 -8.767 1.663 1.00 0.00 O ATOM 0 H SER A 20 -0.571 -6.257 2.784 1.00 0.00 H new ATOM 0 HA SER A 20 -1.149 -5.908 -0.067 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.993 -8.219 -0.253 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.275 -8.211 0.090 1.00 0.00 H new ATOM 0 HG SER A 20 -1.430 -9.716 1.424 1.00 0.00 H new ATOM 256 N THR A 21 -3.616 -5.780 0.463 1.00 0.00 N ATOM 257 CA THR A 21 -4.978 -5.422 0.837 1.00 0.00 C ATOM 258 C THR A 21 -5.949 -5.678 -0.310 1.00 0.00 C ATOM 259 O THR A 21 -5.631 -5.474 -1.481 1.00 0.00 O ATOM 260 CB THR A 21 -5.076 -3.944 1.258 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.441 -3.596 1.513 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.510 -3.036 0.176 1.00 0.00 C ATOM 0 H THR A 21 -3.427 -5.731 -0.538 1.00 0.00 H new ATOM 0 HA THR A 21 -5.248 -6.052 1.685 1.00 0.00 H new ATOM 0 HB THR A 21 -4.491 -3.809 2.168 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.628 -3.687 2.471 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.590 -1.997 0.495 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.462 -3.284 0.004 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.072 -3.176 -0.747 1.00 0.00 H new ATOM 270 N PRO A 22 -7.163 -6.135 0.032 1.00 0.00 N ATOM 271 CA PRO A 22 -8.206 -6.427 -0.956 1.00 0.00 C ATOM 272 C PRO A 22 -8.757 -5.163 -1.608 1.00 0.00 C ATOM 273 O PRO A 22 -9.548 -5.233 -2.549 1.00 0.00 O ATOM 274 CB PRO A 22 -9.293 -7.120 -0.130 1.00 0.00 C ATOM 275 CG PRO A 22 -9.092 -6.618 1.258 1.00 0.00 C ATOM 276 CD PRO A 22 -7.611 -6.400 1.409 1.00 0.00 C ATOM 0 HA PRO A 22 -7.828 -7.031 -1.781 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.288 -6.874 -0.500 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.195 -8.205 -0.177 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.642 -5.691 1.421 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.457 -7.338 1.990 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.394 -5.561 2.071 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.117 -7.275 1.831 1.00 0.00 H new ATOM 284 N ASP A 23 -8.334 -4.010 -1.103 1.00 0.00 N ATOM 285 CA ASP A 23 -8.784 -2.730 -1.637 1.00 0.00 C ATOM 286 C ASP A 23 -7.653 -2.021 -2.376 1.00 0.00 C ATOM 287 O ASP A 23 -6.502 -2.042 -1.938 1.00 0.00 O ATOM 288 CB ASP A 23 -9.311 -1.839 -0.511 1.00 0.00 C ATOM 289 CG ASP A 23 -10.397 -0.892 -0.982 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.524 -1.363 -1.240 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.119 0.321 -1.094 1.00 0.00 O ATOM 0 H ASP A 23 -7.680 -3.935 -0.324 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.591 -2.924 -2.344 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.702 -2.465 0.291 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.487 -1.262 -0.092 1.00 0.00 H new ATOM 296 N LYS A 24 -7.987 -1.396 -3.499 1.00 0.00 N ATOM 297 CA LYS A 24 -7.001 -0.680 -4.300 1.00 0.00 C ATOM 298 C LYS A 24 -6.653 0.662 -3.663 1.00 0.00 C ATOM 299 O LYS A 24 -5.490 1.065 -3.638 1.00 0.00 O ATOM 300 CB LYS A 24 -7.528 -0.462 -5.720 1.00 0.00 C ATOM 301 CG LYS A 24 -8.844 0.295 -5.771 1.00 0.00 C ATOM 302 CD LYS A 24 -9.669 -0.102 -6.983 1.00 0.00 C ATOM 303 CE LYS A 24 -11.110 0.366 -6.854 1.00 0.00 C ATOM 304 NZ LYS A 24 -12.045 -0.497 -7.628 1.00 0.00 N ATOM 0 H LYS A 24 -8.934 -1.371 -3.876 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.096 -1.286 -4.344 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.781 0.085 -6.296 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.657 -1.430 -6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.413 0.099 -4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.647 1.367 -5.799 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.226 0.326 -7.882 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.646 -1.185 -7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.400 0.364 -5.803 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.191 1.395 -7.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.017 -0.145 -7.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.785 -0.476 -8.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.987 -1.474 -7.276 1.00 0.00 H new ATOM 318 N TYR A 25 -7.668 1.348 -3.149 1.00 0.00 N ATOM 319 CA TYR A 25 -7.469 2.645 -2.513 1.00 0.00 C ATOM 320 C TYR A 25 -6.591 2.514 -1.272 1.00 0.00 C ATOM 321 O TYR A 25 -5.816 3.414 -0.947 1.00 0.00 O ATOM 322 CB TYR A 25 -8.816 3.263 -2.135 1.00 0.00 C ATOM 323 CG TYR A 25 -9.560 3.857 -3.310 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.227 5.112 -3.805 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.595 3.164 -3.925 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.905 5.660 -4.877 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.277 3.703 -4.998 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.929 4.951 -5.470 1.00 0.00 C ATOM 329 OH TYR A 25 -11.605 5.492 -6.539 1.00 0.00 O ATOM 0 H TYR A 25 -8.636 1.028 -3.160 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.965 3.297 -3.226 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.439 2.499 -1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.653 4.040 -1.388 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.425 5.669 -3.344 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.871 2.187 -3.558 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.635 6.637 -5.248 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.079 3.150 -5.465 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.295 4.865 -6.841 1.00 0.00 H new ATOM 339 N LYS A 26 -6.716 1.385 -0.583 1.00 0.00 N ATOM 340 CA LYS A 26 -5.934 1.133 0.621 1.00 0.00 C ATOM 341 C LYS A 26 -4.457 0.955 0.284 1.00 0.00 C ATOM 342 O LYS A 26 -3.584 1.224 1.110 1.00 0.00 O ATOM 343 CB LYS A 26 -6.457 -0.113 1.342 1.00 0.00 C ATOM 344 CG LYS A 26 -7.731 0.131 2.132 1.00 0.00 C ATOM 345 CD LYS A 26 -7.831 -0.799 3.329 1.00 0.00 C ATOM 346 CE LYS A 26 -6.899 -0.366 4.451 1.00 0.00 C ATOM 347 NZ LYS A 26 -6.448 -1.522 5.274 1.00 0.00 N ATOM 0 H LYS A 26 -7.352 0.630 -0.838 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.037 1.997 1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.640 -0.898 0.608 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.686 -0.482 2.018 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.757 1.166 2.471 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.595 -0.014 1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.858 -0.815 3.694 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.585 -1.816 3.023 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.031 0.139 4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.409 0.357 5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.815 -1.186 6.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.274 -1.989 5.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.939 -2.200 4.671 1.00 0.00 H new ATOM 361 N LEU A 27 -4.184 0.503 -0.935 1.00 0.00 N ATOM 362 CA LEU A 27 -2.812 0.292 -1.383 1.00 0.00 C ATOM 363 C LEU A 27 -2.158 1.613 -1.776 1.00 0.00 C ATOM 364 O LEU A 27 -1.127 1.995 -1.221 1.00 0.00 O ATOM 365 CB LEU A 27 -2.784 -0.676 -2.566 1.00 0.00 C ATOM 366 CG LEU A 27 -1.399 -1.053 -3.093 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.655 -1.905 -2.076 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.514 -1.785 -4.422 1.00 0.00 C ATOM 0 H LEU A 27 -4.894 0.276 -1.631 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.248 -0.139 -0.556 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.301 -1.590 -2.274 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.354 -0.235 -3.384 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.831 -0.137 -3.254 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.329 -2.164 -2.468 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.540 -1.346 -1.148 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.220 -2.817 -1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.518 -2.045 -4.781 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.100 -2.694 -4.287 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.006 -1.141 -5.151 1.00 0.00 H new ATOM 380 N GLN A 28 -2.765 2.306 -2.734 1.00 0.00 N ATOM 381 CA GLN A 28 -2.241 3.585 -3.199 1.00 0.00 C ATOM 382 C GLN A 28 -1.801 4.453 -2.025 1.00 0.00 C ATOM 383 O GLN A 28 -0.774 5.127 -2.090 1.00 0.00 O ATOM 384 CB GLN A 28 -3.297 4.321 -4.026 1.00 0.00 C ATOM 385 CG GLN A 28 -4.212 5.205 -3.195 1.00 0.00 C ATOM 386 CD GLN A 28 -5.243 5.932 -4.036 1.00 0.00 C ATOM 387 OE1 GLN A 28 -5.232 5.846 -5.264 1.00 0.00 O ATOM 388 NE2 GLN A 28 -6.142 6.655 -3.377 1.00 0.00 N ATOM 0 H GLN A 28 -3.619 2.004 -3.203 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.371 3.387 -3.826 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.797 4.933 -4.776 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.901 3.589 -4.563 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.722 4.595 -2.450 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.611 5.935 -2.652 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -6.114 6.698 -2.358 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.860 7.167 -3.890 1.00 0.00 H new ATOM 397 N ALA A 29 -2.586 4.431 -0.953 1.00 0.00 N ATOM 398 CA ALA A 29 -2.276 5.215 0.236 1.00 0.00 C ATOM 399 C ALA A 29 -1.048 4.664 0.952 1.00 0.00 C ATOM 400 O ALA A 29 -0.206 5.422 1.435 1.00 0.00 O ATOM 401 CB ALA A 29 -3.471 5.240 1.178 1.00 0.00 C ATOM 0 H ALA A 29 -3.441 3.879 -0.884 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.054 6.235 -0.079 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.225 5.829 2.062 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.325 5.687 0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.719 4.222 1.478 1.00 0.00 H new ATOM 407 N HIS A 30 -0.951 3.340 1.018 1.00 0.00 N ATOM 408 CA HIS A 30 0.176 2.688 1.676 1.00 0.00 C ATOM 409 C HIS A 30 1.486 3.024 0.970 1.00 0.00 C ATOM 410 O HIS A 30 2.467 3.409 1.608 1.00 0.00 O ATOM 411 CB HIS A 30 -0.029 1.173 1.701 1.00 0.00 C ATOM 412 CG HIS A 30 1.221 0.404 2.003 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.692 0.204 3.283 1.00 0.00 N ATOM 414 CD2 HIS A 30 2.099 -0.216 1.180 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.805 -0.504 3.235 1.00 0.00 C ATOM 416 NE2 HIS A 30 3.074 -0.773 1.970 1.00 0.00 N ATOM 0 H HIS A 30 -1.639 2.698 0.624 1.00 0.00 H new ATOM 0 HA HIS A 30 0.231 3.057 2.700 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.785 0.929 2.447 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.419 0.851 0.735 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.043 -0.264 0.103 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.395 -0.811 4.086 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.875 -1.307 1.635 1.00 0.00 H new ATOM 424 N LEU A 31 1.496 2.875 -0.350 1.00 0.00 N ATOM 425 CA LEU A 31 2.686 3.162 -1.144 1.00 0.00 C ATOM 426 C LEU A 31 3.314 4.487 -0.723 1.00 0.00 C ATOM 427 O LEU A 31 4.496 4.731 -0.966 1.00 0.00 O ATOM 428 CB LEU A 31 2.334 3.202 -2.632 1.00 0.00 C ATOM 429 CG LEU A 31 1.510 2.025 -3.158 1.00 0.00 C ATOM 430 CD1 LEU A 31 1.171 2.226 -4.626 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.260 0.717 -2.956 1.00 0.00 C ATOM 0 H LEU A 31 0.693 2.557 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 31 3.409 2.366 -0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.784 4.122 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.261 3.255 -3.203 1.00 0.00 H new ATOM 0 HG LEU A 31 0.578 1.977 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.585 1.379 -4.983 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.593 3.143 -4.744 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.091 2.300 -5.205 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.659 -0.109 -3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.207 0.754 -3.494 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.452 0.568 -1.893 1.00 0.00 H new ATOM 443 N LYS A 32 2.516 5.339 -0.089 1.00 0.00 N ATOM 444 CA LYS A 32 2.993 6.639 0.370 1.00 0.00 C ATOM 445 C LYS A 32 3.889 6.488 1.595 1.00 0.00 C ATOM 446 O LYS A 32 4.903 7.174 1.724 1.00 0.00 O ATOM 447 CB LYS A 32 1.811 7.552 0.699 1.00 0.00 C ATOM 448 CG LYS A 32 0.775 7.630 -0.410 1.00 0.00 C ATOM 449 CD LYS A 32 1.085 8.754 -1.384 1.00 0.00 C ATOM 450 CE LYS A 32 0.587 8.431 -2.784 1.00 0.00 C ATOM 451 NZ LYS A 32 1.338 9.182 -3.827 1.00 0.00 N ATOM 0 H LYS A 32 1.535 5.153 0.119 1.00 0.00 H new ATOM 0 HA LYS A 32 3.578 7.088 -0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.330 7.195 1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.184 8.555 0.907 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.742 6.681 -0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.213 7.785 0.024 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.621 9.677 -1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.161 8.928 -1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.685 7.361 -2.966 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.474 8.671 -2.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.969 8.934 -4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.224 10.204 -3.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.347 8.934 -3.775 1.00 0.00 H new ATOM 465 N VAL A 33 3.509 5.584 2.493 1.00 0.00 N ATOM 466 CA VAL A 33 4.279 5.341 3.707 1.00 0.00 C ATOM 467 C VAL A 33 5.766 5.209 3.397 1.00 0.00 C ATOM 468 O VAL A 33 6.613 5.409 4.268 1.00 0.00 O ATOM 469 CB VAL A 33 3.802 4.067 4.429 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.284 3.980 4.411 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.423 2.831 3.795 1.00 0.00 C ATOM 0 H VAL A 33 2.672 5.008 2.402 1.00 0.00 H new ATOM 0 HA VAL A 33 4.121 6.200 4.359 1.00 0.00 H new ATOM 0 HB VAL A 33 4.127 4.116 5.468 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.965 3.074 4.926 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.864 4.850 4.915 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.933 3.954 3.379 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.075 1.940 4.318 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.131 2.774 2.747 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.509 2.892 3.866 1.00 0.00 H new ATOM 481 N HIS A 34 6.078 4.872 2.149 1.00 0.00 N ATOM 482 CA HIS A 34 7.464 4.715 1.723 1.00 0.00 C ATOM 483 C HIS A 34 8.046 6.049 1.264 1.00 0.00 C ATOM 484 O HIS A 34 9.060 6.510 1.788 1.00 0.00 O ATOM 485 CB HIS A 34 7.559 3.688 0.595 1.00 0.00 C ATOM 486 CG HIS A 34 6.911 2.377 0.922 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.303 1.587 1.981 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.891 1.721 0.322 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.554 0.500 2.018 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.688 0.557 1.022 1.00 0.00 N ATOM 0 H HIS A 34 5.390 4.703 1.416 1.00 0.00 H new ATOM 0 HA HIS A 34 8.043 4.361 2.576 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.094 4.100 -0.301 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.609 3.516 0.359 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.055 1.808 2.634 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.339 2.051 -0.546 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.636 -0.299 2.740 1.00 0.00 H new