USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 -14:sc= -5.1! USER MOD Set 1.2: A 18 CYS SG : rot -66:sc= -3.62! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.88 K(o=-21,f=-24) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.023 K(o=-21,f=-22) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -10.8! C(o=-21!,f=-23!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.248 X(o=-0.25,f=-0.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -91:sc= 0.066 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -59:sc= 0.973 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.918 0.763 -3.966 1.00 0.00 N ATOM 103 CA LYS A 11 5.966 0.333 -2.573 1.00 0.00 C ATOM 104 C LYS A 11 5.047 -0.861 -2.340 1.00 0.00 C ATOM 105 O LYS A 11 3.822 -0.741 -2.340 1.00 0.00 O ATOM 106 CB LYS A 11 5.567 1.486 -1.649 1.00 0.00 C ATOM 107 CG LYS A 11 6.735 2.364 -1.232 1.00 0.00 C ATOM 108 CD LYS A 11 6.951 3.505 -2.211 1.00 0.00 C ATOM 109 CE LYS A 11 8.372 4.042 -2.136 1.00 0.00 C ATOM 110 NZ LYS A 11 8.575 4.908 -0.941 1.00 0.00 N ATOM 0 HA LYS A 11 6.988 0.031 -2.347 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.822 2.102 -2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.093 1.078 -0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.551 2.767 -0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.641 1.761 -1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.744 3.161 -3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.246 4.308 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.074 3.209 -2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.593 4.611 -3.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.556 5.254 -0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.923 5.717 -0.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.389 4.358 -0.078 1.00 0.00 H new ATOM 124 N PRO A 12 5.650 -2.042 -2.135 1.00 0.00 N ATOM 125 CA PRO A 12 4.904 -3.280 -1.895 1.00 0.00 C ATOM 126 C PRO A 12 4.213 -3.286 -0.535 1.00 0.00 C ATOM 127 O PRO A 12 3.538 -4.251 -0.175 1.00 0.00 O ATOM 128 CB PRO A 12 5.985 -4.362 -1.949 1.00 0.00 C ATOM 129 CG PRO A 12 7.246 -3.657 -1.586 1.00 0.00 C ATOM 130 CD PRO A 12 7.106 -2.258 -2.121 1.00 0.00 C ATOM 0 HA PRO A 12 4.104 -3.421 -2.622 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.770 -5.172 -1.252 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.052 -4.806 -2.942 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.392 -3.649 -0.506 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.112 -4.157 -2.021 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.614 -1.532 -1.486 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.536 -2.164 -3.118 1.00 0.00 H new ATOM 138 N TYR A 13 4.384 -2.204 0.215 1.00 0.00 N ATOM 139 CA TYR A 13 3.778 -2.085 1.536 1.00 0.00 C ATOM 140 C TYR A 13 3.141 -0.712 1.722 1.00 0.00 C ATOM 141 O TYR A 13 3.820 0.262 2.049 1.00 0.00 O ATOM 142 CB TYR A 13 4.826 -2.325 2.624 1.00 0.00 C ATOM 143 CG TYR A 13 5.656 -3.569 2.402 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.190 -4.819 2.792 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.907 -3.495 1.801 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.946 -5.958 2.591 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.669 -4.629 1.595 1.00 0.00 C ATOM 148 CZ TYR A 13 7.184 -5.858 1.992 1.00 0.00 C ATOM 149 OH TYR A 13 7.939 -6.990 1.789 1.00 0.00 O ATOM 0 H TYR A 13 4.938 -1.396 -0.069 1.00 0.00 H new ATOM 0 HA TYR A 13 2.997 -2.841 1.619 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.488 -1.461 2.675 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.325 -2.400 3.589 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.220 -4.901 3.260 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.290 -2.534 1.490 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.569 -6.921 2.901 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.639 -4.554 1.126 1.00 0.00 H new ATOM 0 HH TYR A 13 8.783 -6.747 1.355 1.00 0.00 H new ATOM 159 N LYS A 14 1.831 -0.641 1.511 1.00 0.00 N ATOM 160 CA LYS A 14 1.099 0.611 1.657 1.00 0.00 C ATOM 161 C LYS A 14 -0.037 0.464 2.664 1.00 0.00 C ATOM 162 O LYS A 14 -0.840 -0.465 2.578 1.00 0.00 O ATOM 163 CB LYS A 14 0.539 1.059 0.304 1.00 0.00 C ATOM 164 CG LYS A 14 -0.454 2.203 0.406 1.00 0.00 C ATOM 165 CD LYS A 14 -0.846 2.724 -0.967 1.00 0.00 C ATOM 166 CE LYS A 14 -1.861 1.813 -1.641 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.633 2.527 -2.695 1.00 0.00 N ATOM 0 H LYS A 14 1.254 -1.437 1.238 1.00 0.00 H new ATOM 0 HA LYS A 14 1.793 1.367 2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.365 1.362 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.054 0.210 -0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.345 1.867 0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.020 3.012 0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.263 3.727 -0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.042 2.807 -1.593 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.346 0.960 -2.083 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.548 1.418 -0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.314 1.872 -3.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.145 3.326 -2.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.980 2.882 -3.423 1.00 0.00 H new ATOM 181 N CYS A 15 -0.098 1.386 3.619 1.00 0.00 N ATOM 182 CA CYS A 15 -1.135 1.360 4.643 1.00 0.00 C ATOM 183 C CYS A 15 -2.506 1.110 4.022 1.00 0.00 C ATOM 184 O CYS A 15 -2.747 1.453 2.864 1.00 0.00 O ATOM 185 CB CYS A 15 -1.148 2.677 5.420 1.00 0.00 C ATOM 186 SG CYS A 15 -1.634 2.506 7.167 1.00 0.00 S ATOM 0 H CYS A 15 0.559 2.161 3.705 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.912 0.543 5.330 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.155 3.124 5.373 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.833 3.369 4.930 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.166 1.335 7.357 1.00 0.00 H new ATOM 191 N ASP A 16 -3.401 0.511 4.800 1.00 0.00 N ATOM 192 CA ASP A 16 -4.749 0.216 4.327 1.00 0.00 C ATOM 193 C ASP A 16 -5.776 1.101 5.027 1.00 0.00 C ATOM 194 O ASP A 16 -6.975 0.821 4.998 1.00 0.00 O ATOM 195 CB ASP A 16 -5.084 -1.258 4.562 1.00 0.00 C ATOM 196 CG ASP A 16 -4.530 -2.158 3.475 1.00 0.00 C ATOM 197 OD1 ASP A 16 -3.356 -1.971 3.092 1.00 0.00 O ATOM 198 OD2 ASP A 16 -5.270 -3.049 3.007 1.00 0.00 O ATOM 0 H ASP A 16 -3.218 0.220 5.760 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.786 0.423 3.257 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.683 -1.569 5.527 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.166 -1.378 4.613 1.00 0.00 H new ATOM 203 N VAL A 17 -5.298 2.170 5.656 1.00 0.00 N ATOM 204 CA VAL A 17 -6.174 3.097 6.363 1.00 0.00 C ATOM 205 C VAL A 17 -5.934 4.533 5.910 1.00 0.00 C ATOM 206 O VAL A 17 -6.872 5.321 5.788 1.00 0.00 O ATOM 207 CB VAL A 17 -5.970 3.009 7.887 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.514 2.714 8.215 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.426 4.295 8.560 1.00 0.00 C ATOM 0 H VAL A 17 -4.309 2.416 5.690 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.198 2.811 6.124 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.577 2.189 8.271 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.389 2.656 9.296 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.225 1.765 7.764 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.883 3.510 7.820 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.275 4.216 9.637 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.847 5.133 8.173 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.484 4.459 8.353 1.00 0.00 H new ATOM 219 N CYS A 18 -4.672 4.866 5.663 1.00 0.00 N ATOM 220 CA CYS A 18 -4.308 6.208 5.224 1.00 0.00 C ATOM 221 C CYS A 18 -3.682 6.173 3.832 1.00 0.00 C ATOM 222 O CYS A 18 -3.508 7.211 3.192 1.00 0.00 O ATOM 223 CB CYS A 18 -3.334 6.845 6.217 1.00 0.00 C ATOM 224 SG CYS A 18 -1.643 6.171 6.136 1.00 0.00 S ATOM 0 H CYS A 18 -3.884 4.225 5.759 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.217 6.809 5.180 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.295 7.919 6.033 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.720 6.708 7.227 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.653 4.927 6.512 1.00 0.00 H new ATOM 229 N HIS A 19 -3.347 4.973 3.370 1.00 0.00 N ATOM 230 CA HIS A 19 -2.742 4.803 2.053 1.00 0.00 C ATOM 231 C HIS A 19 -1.318 5.352 2.035 1.00 0.00 C ATOM 232 O HIS A 19 -0.972 6.183 1.194 1.00 0.00 O ATOM 233 CB HIS A 19 -3.584 5.503 0.987 1.00 0.00 C ATOM 234 CG HIS A 19 -5.046 5.189 1.077 1.00 0.00 C ATOM 235 ND1 HIS A 19 -6.029 6.039 0.616 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.690 4.108 1.577 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.214 5.497 0.831 1.00 0.00 C ATOM 238 NE2 HIS A 19 -7.036 4.324 1.412 1.00 0.00 N ATOM 0 H HIS A 19 -3.484 4.104 3.887 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.705 3.736 1.832 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.446 6.581 1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.219 5.216 0.001 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.231 3.238 2.023 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.166 5.938 0.575 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.778 3.683 1.693 1.00 0.00 H new ATOM 246 N LYS A 20 -0.496 4.882 2.967 1.00 0.00 N ATOM 247 CA LYS A 20 0.890 5.324 3.058 1.00 0.00 C ATOM 248 C LYS A 20 1.840 4.248 2.542 1.00 0.00 C ATOM 249 O LYS A 20 2.022 3.210 3.179 1.00 0.00 O ATOM 250 CB LYS A 20 1.240 5.677 4.506 1.00 0.00 C ATOM 251 CG LYS A 20 0.909 7.111 4.880 1.00 0.00 C ATOM 252 CD LYS A 20 2.030 8.061 4.495 1.00 0.00 C ATOM 253 CE LYS A 20 3.220 7.929 5.434 1.00 0.00 C ATOM 254 NZ LYS A 20 4.143 9.092 5.326 1.00 0.00 N ATOM 0 H LYS A 20 -0.766 4.195 3.670 1.00 0.00 H new ATOM 0 HA LYS A 20 1.003 6.212 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.705 5.003 5.175 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.304 5.505 4.666 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.013 7.414 4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.729 7.176 5.953 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.347 7.856 3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.662 9.087 4.514 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.865 7.842 6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.763 7.012 5.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.940 8.964 5.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.502 9.161 4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.632 9.965 5.569 1.00 0.00 H new ATOM 268 N SER A 21 2.444 4.502 1.386 1.00 0.00 N ATOM 269 CA SER A 21 3.373 3.554 0.783 1.00 0.00 C ATOM 270 C SER A 21 4.630 3.410 1.635 1.00 0.00 C ATOM 271 O SER A 21 5.059 4.357 2.295 1.00 0.00 O ATOM 272 CB SER A 21 3.749 4.004 -0.630 1.00 0.00 C ATOM 273 OG SER A 21 3.763 5.417 -0.728 1.00 0.00 O ATOM 0 H SER A 21 2.306 5.357 0.848 1.00 0.00 H new ATOM 0 HA SER A 21 2.879 2.584 0.728 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.730 3.608 -0.892 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.038 3.594 -1.347 1.00 0.00 H new ATOM 0 HG SER A 21 2.879 5.734 -1.008 1.00 0.00 H new ATOM 279 N PHE A 22 5.217 2.218 1.615 1.00 0.00 N ATOM 280 CA PHE A 22 6.425 1.948 2.386 1.00 0.00 C ATOM 281 C PHE A 22 7.320 0.945 1.662 1.00 0.00 C ATOM 282 O PHE A 22 7.019 -0.247 1.611 1.00 0.00 O ATOM 283 CB PHE A 22 6.062 1.414 3.774 1.00 0.00 C ATOM 284 CG PHE A 22 5.340 2.415 4.630 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.046 3.325 5.400 1.00 0.00 C ATOM 286 CD2 PHE A 22 3.955 2.445 4.666 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.385 4.248 6.189 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.289 3.366 5.452 1.00 0.00 C ATOM 289 CZ PHE A 22 4.005 4.267 6.216 1.00 0.00 C ATOM 0 H PHE A 22 4.876 1.424 1.073 1.00 0.00 H new ATOM 0 HA PHE A 22 6.972 2.884 2.496 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.439 0.527 3.662 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.973 1.101 4.284 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.126 3.313 5.384 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.390 1.741 4.073 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.947 4.953 6.783 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.209 3.381 5.469 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.486 4.985 6.833 1.00 0.00 H new ATOM 299 N ARG A 23 8.420 1.439 1.103 1.00 0.00 N ATOM 300 CA ARG A 23 9.358 0.588 0.381 1.00 0.00 C ATOM 301 C ARG A 23 9.583 -0.725 1.123 1.00 0.00 C ATOM 302 O ARG A 23 9.803 -1.769 0.507 1.00 0.00 O ATOM 303 CB ARG A 23 10.691 1.312 0.187 1.00 0.00 C ATOM 304 CG ARG A 23 11.778 0.436 -0.413 1.00 0.00 C ATOM 305 CD ARG A 23 11.660 0.359 -1.927 1.00 0.00 C ATOM 306 NE ARG A 23 12.851 -0.221 -2.541 1.00 0.00 N ATOM 307 CZ ARG A 23 13.187 -1.501 -2.427 1.00 0.00 C ATOM 308 NH1 ARG A 23 12.425 -2.330 -1.727 1.00 0.00 N ATOM 309 NH2 ARG A 23 14.287 -1.955 -3.015 1.00 0.00 N ATOM 0 H ARG A 23 8.683 2.424 1.136 1.00 0.00 H new ATOM 0 HA ARG A 23 8.929 0.364 -0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.535 2.176 -0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.032 1.691 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.757 0.833 -0.143 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.713 -0.567 0.009 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.788 -0.239 -2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.496 1.359 -2.329 1.00 0.00 H new ATOM 0 HE ARG A 23 13.458 0.390 -3.087 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.578 -1.985 -1.274 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.685 -3.312 -1.641 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.875 -1.321 -3.555 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.544 -2.938 -2.927 1.00 0.00 H new ATOM 323 N TYR A 24 9.528 -0.667 2.449 1.00 0.00 N ATOM 324 CA TYR A 24 9.729 -1.851 3.276 1.00 0.00 C ATOM 325 C TYR A 24 8.483 -2.157 4.101 1.00 0.00 C ATOM 326 O TYR A 24 7.724 -1.257 4.458 1.00 0.00 O ATOM 327 CB TYR A 24 10.932 -1.654 4.201 1.00 0.00 C ATOM 328 CG TYR A 24 12.263 -1.735 3.488 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.513 -0.974 2.353 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.271 -2.571 3.952 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.728 -1.045 1.699 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.489 -2.648 3.305 1.00 0.00 C ATOM 333 CZ TYR A 24 14.713 -1.883 2.179 1.00 0.00 C ATOM 334 OH TYR A 24 15.924 -1.956 1.531 1.00 0.00 O ATOM 0 H TYR A 24 9.346 0.188 2.974 1.00 0.00 H new ATOM 0 HA TYR A 24 9.922 -2.696 2.616 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.849 -0.683 4.689 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.903 -2.409 4.986 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.745 -0.316 1.975 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.099 -3.171 4.834 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.906 -0.448 0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.262 -3.304 3.679 1.00 0.00 H new ATOM 0 HH TYR A 24 16.507 -2.591 1.997 1.00 0.00 H new ATOM 344 N GLY A 25 8.280 -3.436 4.401 1.00 0.00 N ATOM 345 CA GLY A 25 7.125 -3.841 5.182 1.00 0.00 C ATOM 346 C GLY A 25 7.228 -3.412 6.633 1.00 0.00 C ATOM 347 O GLY A 25 6.226 -3.060 7.256 1.00 0.00 O ATOM 0 H GLY A 25 8.894 -4.199 4.117 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.224 -3.412 4.742 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.019 -4.925 5.133 1.00 0.00 H new ATOM 351 N SER A 26 8.442 -3.443 7.172 1.00 0.00 N ATOM 352 CA SER A 26 8.672 -3.060 8.561 1.00 0.00 C ATOM 353 C SER A 26 8.214 -1.626 8.811 1.00 0.00 C ATOM 354 O SER A 26 7.496 -1.351 9.773 1.00 0.00 O ATOM 355 CB SER A 26 10.153 -3.203 8.914 1.00 0.00 C ATOM 356 OG SER A 26 10.492 -4.558 9.153 1.00 0.00 O ATOM 0 H SER A 26 9.282 -3.729 6.669 1.00 0.00 H new ATOM 0 HA SER A 26 8.089 -3.726 9.197 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.763 -2.810 8.101 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.378 -2.607 9.798 1.00 0.00 H new ATOM 0 HG SER A 26 11.444 -4.623 9.375 1.00 0.00 H new ATOM 362 N SER A 27 8.635 -0.716 7.939 1.00 0.00 N ATOM 363 CA SER A 27 8.273 0.690 8.066 1.00 0.00 C ATOM 364 C SER A 27 6.758 0.856 8.152 1.00 0.00 C ATOM 365 O SER A 27 6.248 1.574 9.012 1.00 0.00 O ATOM 366 CB SER A 27 8.818 1.489 6.881 1.00 0.00 C ATOM 367 OG SER A 27 10.226 1.359 6.784 1.00 0.00 O ATOM 0 H SER A 27 9.228 -0.928 7.136 1.00 0.00 H new ATOM 0 HA SER A 27 8.716 1.071 8.986 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.353 1.141 5.959 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.553 2.540 6.994 1.00 0.00 H new ATOM 0 HG SER A 27 10.550 1.877 6.018 1.00 0.00 H new ATOM 373 N LEU A 28 6.045 0.185 7.253 1.00 0.00 N ATOM 374 CA LEU A 28 4.588 0.257 7.225 1.00 0.00 C ATOM 375 C LEU A 28 4.003 -0.020 8.606 1.00 0.00 C ATOM 376 O LEU A 28 3.389 0.854 9.220 1.00 0.00 O ATOM 377 CB LEU A 28 4.029 -0.743 6.212 1.00 0.00 C ATOM 378 CG LEU A 28 2.520 -0.987 6.272 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.760 0.303 6.005 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.114 -2.064 5.276 1.00 0.00 C ATOM 0 H LEU A 28 6.452 -0.414 6.535 1.00 0.00 H new ATOM 0 HA LEU A 28 4.304 1.266 6.926 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.281 -0.394 5.210 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.537 -1.697 6.355 1.00 0.00 H new ATOM 0 HG LEU A 28 2.266 -1.333 7.274 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.688 0.110 6.052 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.028 1.046 6.757 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.018 0.679 5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.037 -2.225 5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.381 -1.747 4.268 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.632 -2.993 5.513 1.00 0.00 H new ATOM 392 N THR A 29 4.198 -1.243 9.092 1.00 0.00 N ATOM 393 CA THR A 29 3.691 -1.635 10.401 1.00 0.00 C ATOM 394 C THR A 29 4.065 -0.610 11.465 1.00 0.00 C ATOM 395 O THR A 29 3.201 -0.091 12.173 1.00 0.00 O ATOM 396 CB THR A 29 4.230 -3.015 10.821 1.00 0.00 C ATOM 397 OG1 THR A 29 3.801 -4.013 9.888 1.00 0.00 O ATOM 398 CG2 THR A 29 3.750 -3.381 12.218 1.00 0.00 C ATOM 0 H THR A 29 4.704 -1.978 8.598 1.00 0.00 H new ATOM 0 HA THR A 29 2.605 -1.687 10.317 1.00 0.00 H new ATOM 0 HB THR A 29 5.319 -2.968 10.828 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.149 -4.887 10.161 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.143 -4.360 12.493 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.102 -2.635 12.931 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.660 -3.411 12.232 1.00 0.00 H new ATOM 406 N VAL A 30 5.358 -0.322 11.574 1.00 0.00 N ATOM 407 CA VAL A 30 5.847 0.643 12.552 1.00 0.00 C ATOM 408 C VAL A 30 5.095 1.965 12.442 1.00 0.00 C ATOM 409 O VAL A 30 5.064 2.755 13.387 1.00 0.00 O ATOM 410 CB VAL A 30 7.354 0.906 12.376 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.831 1.961 13.363 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.142 -0.384 12.539 1.00 0.00 C ATOM 0 H VAL A 30 6.086 -0.743 10.997 1.00 0.00 H new ATOM 0 HA VAL A 30 5.674 0.211 13.538 1.00 0.00 H new ATOM 0 HB VAL A 30 7.524 1.284 11.368 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.898 2.134 13.224 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.288 2.891 13.193 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.649 1.616 14.381 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.205 -0.180 12.411 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.968 -0.793 13.534 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.819 -1.105 11.788 1.00 0.00 H new ATOM 422 N HIS A 31 4.489 2.201 11.283 1.00 0.00 N ATOM 423 CA HIS A 31 3.735 3.428 11.049 1.00 0.00 C ATOM 424 C HIS A 31 2.271 3.249 11.440 1.00 0.00 C ATOM 425 O HIS A 31 1.686 4.109 12.098 1.00 0.00 O ATOM 426 CB HIS A 31 3.836 3.841 9.581 1.00 0.00 C ATOM 427 CG HIS A 31 2.627 4.569 9.079 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.566 5.943 8.972 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.429 4.106 8.653 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.382 6.293 8.503 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.673 5.197 8.301 1.00 0.00 N ATOM 0 H HIS A 31 4.505 1.559 10.491 1.00 0.00 H new ATOM 0 HA HIS A 31 4.165 4.214 11.670 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.712 4.476 9.450 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.993 2.951 8.972 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.124 3.071 8.600 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.050 7.304 8.316 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.281 5.166 7.942 1.00 0.00 H new ATOM 439 N GLN A 32 1.687 2.127 11.031 1.00 0.00 N ATOM 440 CA GLN A 32 0.292 1.838 11.338 1.00 0.00 C ATOM 441 C GLN A 32 0.029 1.948 12.836 1.00 0.00 C ATOM 442 O GLN A 32 -1.121 1.993 13.273 1.00 0.00 O ATOM 443 CB GLN A 32 -0.081 0.438 10.845 1.00 0.00 C ATOM 444 CG GLN A 32 0.245 0.203 9.378 1.00 0.00 C ATOM 445 CD GLN A 32 -0.390 -1.062 8.835 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.269 -2.093 8.701 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.678 -0.989 8.519 1.00 0.00 N ATOM 0 H GLN A 32 2.158 1.404 10.487 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.326 2.574 10.824 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.444 -0.303 11.448 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.148 0.279 11.002 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.096 1.057 8.793 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.326 0.144 9.255 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.186 -0.113 8.646 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.160 -1.808 8.149 1.00 0.00 H new ATOM 456 N ARG A 33 1.103 1.991 13.618 1.00 0.00 N ATOM 457 CA ARG A 33 0.989 2.094 15.068 1.00 0.00 C ATOM 458 C ARG A 33 0.045 3.228 15.459 1.00 0.00 C ATOM 459 O ARG A 33 -0.709 3.115 16.426 1.00 0.00 O ATOM 460 CB ARG A 33 2.366 2.323 15.694 1.00 0.00 C ATOM 461 CG ARG A 33 3.352 1.200 15.423 1.00 0.00 C ATOM 462 CD ARG A 33 4.491 1.203 16.431 1.00 0.00 C ATOM 463 NE ARG A 33 5.018 -0.138 16.666 1.00 0.00 N ATOM 464 CZ ARG A 33 6.249 -0.378 17.104 1.00 0.00 C ATOM 465 NH1 ARG A 33 7.075 0.629 17.354 1.00 0.00 N ATOM 466 NH2 ARG A 33 6.656 -1.626 17.293 1.00 0.00 N ATOM 0 H ARG A 33 2.062 1.956 13.272 1.00 0.00 H new ATOM 0 HA ARG A 33 0.579 1.157 15.443 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.778 3.257 15.313 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.251 2.442 16.771 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.833 0.242 15.461 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.756 1.304 14.416 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.292 1.849 16.071 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.140 1.625 17.373 1.00 0.00 H new ATOM 0 HE ARG A 33 4.407 -0.935 16.484 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.766 1.590 17.210 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.020 0.442 17.690 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.024 -2.403 17.102 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.601 -1.809 17.629 1.00 0.00 H new ATOM 480 N ILE A 34 0.093 4.319 14.702 1.00 0.00 N ATOM 481 CA ILE A 34 -0.757 5.472 14.970 1.00 0.00 C ATOM 482 C ILE A 34 -2.220 5.155 14.679 1.00 0.00 C ATOM 483 O ILE A 34 -3.124 5.801 15.211 1.00 0.00 O ATOM 484 CB ILE A 34 -0.332 6.692 14.132 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.004 6.654 12.758 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.182 6.732 13.986 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.507 5.532 11.873 1.00 0.00 C ATOM 0 H ILE A 34 0.712 4.428 13.898 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.642 5.710 16.027 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.652 7.598 14.647 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.081 6.550 12.892 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.836 7.606 12.254 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.467 7.600 13.391 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.641 6.801 14.972 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.524 5.824 13.490 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.027 5.566 10.916 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.564 5.646 11.708 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.700 4.574 12.357 1.00 0.00 H new ATOM 499 N HIS A 35 -2.447 4.155 13.832 1.00 0.00 N ATOM 500 CA HIS A 35 -3.801 3.750 13.472 1.00 0.00 C ATOM 501 C HIS A 35 -4.386 2.813 14.525 1.00 0.00 C ATOM 502 O HIS A 35 -5.597 2.600 14.578 1.00 0.00 O ATOM 503 CB HIS A 35 -3.805 3.067 12.105 1.00 0.00 C ATOM 504 CG HIS A 35 -3.439 3.981 10.977 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.991 5.235 10.815 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.571 3.819 9.952 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.478 5.803 9.739 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.613 4.965 9.196 1.00 0.00 N ATOM 0 H HIS A 35 -1.711 3.611 13.383 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.421 4.645 13.424 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.107 2.230 12.124 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.795 2.652 11.918 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.959 2.950 9.763 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.724 6.786 9.366 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.066 5.140 8.353 1.00 0.00 H new ATOM 516 N THR A 36 -3.516 2.255 15.362 1.00 0.00 N ATOM 517 CA THR A 36 -3.946 1.339 16.411 1.00 0.00 C ATOM 518 C THR A 36 -3.676 1.922 17.793 1.00 0.00 C ATOM 519 O THR A 36 -3.265 1.209 18.708 1.00 0.00 O ATOM 520 CB THR A 36 -3.236 -0.023 16.293 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.727 -0.920 17.295 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.731 0.136 16.441 1.00 0.00 C ATOM 0 H THR A 36 -2.510 2.422 15.333 1.00 0.00 H new ATOM 0 HA THR A 36 -5.019 1.193 16.284 1.00 0.00 H new ATOM 0 HB THR A 36 -3.446 -0.433 15.305 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.571 -0.536 18.183 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.252 -0.839 16.354 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.356 0.796 15.658 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.505 0.566 17.417 1.00 0.00 H new