USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 125:sc= -0.542 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -0.319 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= 0.121 F(o=-8.3,f=-6.3) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -5.53! X(o=-6.7,f=-6.3!) 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 16 SER OG : rot -38:sc= 0.453 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.14 F(o=-2.5!,f=-1.1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.335 X(o=-0.33,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.396 -5.903 -1.903 1.00 0.00 N ATOM 120 CA LYS A 11 10.973 -6.130 -1.681 1.00 0.00 C ATOM 121 C LYS A 11 10.222 -6.214 -3.007 1.00 0.00 C ATOM 122 O LYS A 11 10.363 -5.361 -3.883 1.00 0.00 O ATOM 123 CB LYS A 11 10.385 -5.010 -0.821 1.00 0.00 C ATOM 124 CG LYS A 11 10.411 -5.309 0.668 1.00 0.00 C ATOM 125 CD LYS A 11 11.810 -5.157 1.243 1.00 0.00 C ATOM 126 CE LYS A 11 12.248 -3.701 1.266 1.00 0.00 C ATOM 127 NZ LYS A 11 13.283 -3.449 2.307 1.00 0.00 N ATOM 0 HA LYS A 11 10.860 -7.080 -1.158 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.939 -4.090 -1.008 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.355 -4.829 -1.129 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.728 -4.636 1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.053 -6.324 0.843 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.834 -5.561 2.255 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.514 -5.740 0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.642 -3.425 0.288 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.383 -3.065 1.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.555 -2.445 2.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.899 -3.688 3.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.119 -4.037 2.115 1.00 0.00 H new ATOM 141 N PRO A 12 9.405 -7.267 -3.159 1.00 0.00 N ATOM 142 CA PRO A 12 8.614 -7.486 -4.374 1.00 0.00 C ATOM 143 C PRO A 12 7.491 -6.467 -4.526 1.00 0.00 C ATOM 144 O PRO A 12 7.329 -5.860 -5.585 1.00 0.00 O ATOM 145 CB PRO A 12 8.039 -8.890 -4.174 1.00 0.00 C ATOM 146 CG PRO A 12 8.007 -9.080 -2.696 1.00 0.00 C ATOM 147 CD PRO A 12 9.189 -8.323 -2.156 1.00 0.00 C ATOM 0 HA PRO A 12 9.216 -7.382 -5.277 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.042 -8.974 -4.606 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.660 -9.645 -4.657 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.076 -8.702 -2.274 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.069 -10.137 -2.437 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.982 -7.905 -1.171 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.064 -8.965 -2.053 1.00 0.00 H new ATOM 155 N TYR A 13 6.717 -6.283 -3.462 1.00 0.00 N ATOM 156 CA TYR A 13 5.607 -5.338 -3.478 1.00 0.00 C ATOM 157 C TYR A 13 6.111 -3.903 -3.365 1.00 0.00 C ATOM 158 O TYR A 13 6.852 -3.566 -2.442 1.00 0.00 O ATOM 159 CB TYR A 13 4.635 -5.641 -2.337 1.00 0.00 C ATOM 160 CG TYR A 13 4.072 -7.044 -2.377 1.00 0.00 C ATOM 161 CD1 TYR A 13 3.017 -7.366 -3.222 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.596 -8.046 -1.570 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.500 -8.647 -3.261 1.00 0.00 C ATOM 164 CE2 TYR A 13 4.085 -9.330 -1.604 1.00 0.00 C ATOM 165 CZ TYR A 13 3.037 -9.625 -2.450 1.00 0.00 C ATOM 166 OH TYR A 13 2.525 -10.901 -2.487 1.00 0.00 O ATOM 0 H TYR A 13 6.838 -6.776 -2.577 1.00 0.00 H new ATOM 0 HA TYR A 13 5.085 -5.446 -4.429 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.146 -5.491 -1.386 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.812 -4.927 -2.373 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.594 -6.603 -3.859 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.416 -7.818 -0.905 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.680 -8.881 -3.923 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.504 -10.098 -0.971 1.00 0.00 H new ATOM 0 HH TYR A 13 3.015 -11.469 -1.856 1.00 0.00 H new ATOM 176 N GLU A 14 5.702 -3.062 -4.310 1.00 0.00 N ATOM 177 CA GLU A 14 6.113 -1.663 -4.316 1.00 0.00 C ATOM 178 C GLU A 14 4.904 -0.742 -4.451 1.00 0.00 C ATOM 179 O GLU A 14 3.937 -1.064 -5.143 1.00 0.00 O ATOM 180 CB GLU A 14 7.097 -1.402 -5.458 1.00 0.00 C ATOM 181 CG GLU A 14 8.554 -1.525 -5.047 1.00 0.00 C ATOM 182 CD GLU A 14 9.440 -2.014 -6.176 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.209 -3.139 -6.668 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.364 -1.271 -6.569 1.00 0.00 O ATOM 0 H GLU A 14 5.087 -3.325 -5.080 1.00 0.00 H new ATOM 0 HA GLU A 14 6.605 -1.451 -3.367 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.896 -2.104 -6.267 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.923 -0.401 -5.854 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.913 -0.555 -4.702 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.633 -2.212 -4.205 1.00 0.00 H new ATOM 191 N CYS A 15 4.964 0.406 -3.785 1.00 0.00 N ATOM 192 CA CYS A 15 3.876 1.375 -3.828 1.00 0.00 C ATOM 193 C CYS A 15 3.848 2.102 -5.169 1.00 0.00 C ATOM 194 O CYS A 15 4.818 2.755 -5.554 1.00 0.00 O ATOM 195 CB CYS A 15 4.019 2.387 -2.690 1.00 0.00 C ATOM 196 SG CYS A 15 2.553 3.438 -2.440 1.00 0.00 S ATOM 0 H CYS A 15 5.756 0.688 -3.208 1.00 0.00 H new ATOM 0 HA CYS A 15 2.937 0.834 -3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.230 1.850 -1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.880 3.025 -2.891 1.00 0.00 H new ATOM 0 HG CYS A 15 2.152 3.338 -1.207 1.00 0.00 H new ATOM 201 N SER A 16 2.729 1.985 -5.877 1.00 0.00 N ATOM 202 CA SER A 16 2.575 2.628 -7.177 1.00 0.00 C ATOM 203 C SER A 16 2.370 4.132 -7.018 1.00 0.00 C ATOM 204 O SER A 16 2.206 4.853 -8.001 1.00 0.00 O ATOM 205 CB SER A 16 1.395 2.018 -7.935 1.00 0.00 C ATOM 206 OG SER A 16 1.355 2.481 -9.274 1.00 0.00 O ATOM 0 H SER A 16 1.915 1.451 -5.572 1.00 0.00 H new ATOM 0 HA SER A 16 3.489 2.462 -7.748 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.475 0.931 -7.925 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.463 2.274 -7.430 1.00 0.00 H new ATOM 0 HG SER A 16 1.607 3.428 -9.300 1.00 0.00 H new ATOM 212 N GLU A 17 2.380 4.596 -5.772 1.00 0.00 N ATOM 213 CA GLU A 17 2.194 6.013 -5.485 1.00 0.00 C ATOM 214 C GLU A 17 3.538 6.723 -5.356 1.00 0.00 C ATOM 215 O GLU A 17 3.803 7.706 -6.050 1.00 0.00 O ATOM 216 CB GLU A 17 1.385 6.193 -4.198 1.00 0.00 C ATOM 217 CG GLU A 17 0.029 5.507 -4.230 1.00 0.00 C ATOM 218 CD GLU A 17 -0.976 6.242 -5.096 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.986 6.006 -6.322 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.752 7.051 -4.547 1.00 0.00 O ATOM 0 H GLU A 17 2.515 4.012 -4.947 1.00 0.00 H new ATOM 0 HA GLU A 17 1.646 6.457 -6.316 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.961 5.802 -3.359 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.240 7.258 -4.016 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.149 4.490 -4.603 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.359 5.430 -3.214 1.00 0.00 H new ATOM 227 N CYS A 18 4.384 6.220 -4.464 1.00 0.00 N ATOM 228 CA CYS A 18 5.701 6.805 -4.242 1.00 0.00 C ATOM 229 C CYS A 18 6.802 5.868 -4.731 1.00 0.00 C ATOM 230 O CYS A 18 7.778 6.304 -5.339 1.00 0.00 O ATOM 231 CB CYS A 18 5.901 7.114 -2.758 1.00 0.00 C ATOM 232 SG CYS A 18 5.717 5.668 -1.665 1.00 0.00 S ATOM 0 H CYS A 18 4.181 5.407 -3.882 1.00 0.00 H new ATOM 0 HA CYS A 18 5.759 7.733 -4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.895 7.538 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.183 7.877 -2.457 1.00 0.00 H new ATOM 0 HG CYS A 18 4.639 5.016 -1.986 1.00 0.00 H new ATOM 237 N GLY A 19 6.636 4.576 -4.461 1.00 0.00 N ATOM 238 CA GLY A 19 7.622 3.598 -4.880 1.00 0.00 C ATOM 239 C GLY A 19 8.139 2.764 -3.724 1.00 0.00 C ATOM 240 O GLY A 19 9.084 1.991 -3.880 1.00 0.00 O ATOM 0 H GLY A 19 5.836 4.190 -3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.182 2.941 -5.630 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.458 4.110 -5.357 1.00 0.00 H new ATOM 244 N LYS A 20 7.520 2.922 -2.559 1.00 0.00 N ATOM 245 CA LYS A 20 7.922 2.179 -1.371 1.00 0.00 C ATOM 246 C LYS A 20 8.066 0.692 -1.682 1.00 0.00 C ATOM 247 O LYS A 20 7.832 0.259 -2.810 1.00 0.00 O ATOM 248 CB LYS A 20 6.901 2.379 -0.249 1.00 0.00 C ATOM 249 CG LYS A 20 7.487 2.213 1.143 1.00 0.00 C ATOM 250 CD LYS A 20 6.717 3.025 2.172 1.00 0.00 C ATOM 251 CE LYS A 20 7.485 3.139 3.479 1.00 0.00 C ATOM 252 NZ LYS A 20 8.384 4.327 3.493 1.00 0.00 N ATOM 0 H LYS A 20 6.737 3.559 -2.412 1.00 0.00 H new ATOM 0 HA LYS A 20 8.890 2.560 -1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.469 3.376 -0.336 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.087 1.666 -0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.470 1.160 1.423 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.531 2.525 1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.519 4.021 1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.750 2.557 2.357 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.781 3.206 4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.075 2.235 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.890 4.369 4.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.072 4.251 2.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.819 5.191 3.371 1.00 0.00 H new ATOM 266 N ALA A 21 8.452 -0.084 -0.675 1.00 0.00 N ATOM 267 CA ALA A 21 8.623 -1.522 -0.841 1.00 0.00 C ATOM 268 C ALA A 21 8.086 -2.282 0.367 1.00 0.00 C ATOM 269 O ALA A 21 8.035 -1.749 1.476 1.00 0.00 O ATOM 270 CB ALA A 21 10.091 -1.856 -1.066 1.00 0.00 C ATOM 0 H ALA A 21 8.652 0.259 0.265 1.00 0.00 H new ATOM 0 HA ALA A 21 8.052 -1.832 -1.716 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.204 -2.933 -1.188 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.446 -1.349 -1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.675 -1.525 -0.207 1.00 0.00 H new ATOM 276 N PHE A 22 7.684 -3.529 0.145 1.00 0.00 N ATOM 277 CA PHE A 22 7.147 -4.362 1.215 1.00 0.00 C ATOM 278 C PHE A 22 7.451 -5.835 0.961 1.00 0.00 C ATOM 279 O PHE A 22 7.963 -6.201 -0.097 1.00 0.00 O ATOM 280 CB PHE A 22 5.637 -4.155 1.343 1.00 0.00 C ATOM 281 CG PHE A 22 5.241 -2.716 1.518 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.141 -1.874 0.423 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.971 -2.207 2.778 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.777 -0.549 0.580 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.606 -0.884 2.941 1.00 0.00 C ATOM 286 CZ PHE A 22 4.510 -0.054 1.842 1.00 0.00 C ATOM 0 H PHE A 22 7.720 -3.985 -0.767 1.00 0.00 H new ATOM 0 HA PHE A 22 7.627 -4.066 2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.147 -4.553 0.454 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.270 -4.730 2.193 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.350 -2.257 -0.565 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.047 -2.851 3.642 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.702 0.097 -0.282 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.396 -0.499 3.928 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.227 0.980 1.969 1.00 0.00 H new ATOM 296 N ILE A 23 7.131 -6.676 1.939 1.00 0.00 N ATOM 297 CA ILE A 23 7.369 -8.109 1.822 1.00 0.00 C ATOM 298 C ILE A 23 6.096 -8.846 1.420 1.00 0.00 C ATOM 299 O ILE A 23 6.129 -9.756 0.591 1.00 0.00 O ATOM 300 CB ILE A 23 7.897 -8.702 3.142 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.146 -7.948 3.602 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.198 -10.184 2.974 1.00 0.00 C ATOM 303 CD1 ILE A 23 10.353 -8.185 2.722 1.00 0.00 C ATOM 0 H ILE A 23 6.706 -6.389 2.821 1.00 0.00 H new ATOM 0 HA ILE A 23 8.123 -8.241 1.047 1.00 0.00 H new ATOM 0 HB ILE A 23 7.127 -8.592 3.906 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.928 -6.880 3.626 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.386 -8.247 4.622 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.570 -10.589 3.915 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.287 -10.710 2.688 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.952 -10.316 2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.201 -7.619 3.108 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.597 -9.247 2.718 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.132 -7.859 1.706 1.00 0.00 H new ATOM 315 N ARG A 24 4.975 -8.446 2.012 1.00 0.00 N ATOM 316 CA ARG A 24 3.690 -9.068 1.715 1.00 0.00 C ATOM 317 C ARG A 24 2.696 -8.037 1.189 1.00 0.00 C ATOM 318 O ARG A 24 2.527 -6.969 1.774 1.00 0.00 O ATOM 319 CB ARG A 24 3.126 -9.745 2.965 1.00 0.00 C ATOM 320 CG ARG A 24 4.114 -10.671 3.655 1.00 0.00 C ATOM 321 CD ARG A 24 3.532 -11.256 4.932 1.00 0.00 C ATOM 322 NE ARG A 24 2.362 -12.089 4.669 1.00 0.00 N ATOM 323 CZ ARG A 24 1.959 -13.066 5.473 1.00 0.00 C ATOM 324 NH1 ARG A 24 2.628 -13.331 6.587 1.00 0.00 N ATOM 325 NH2 ARG A 24 0.884 -13.781 5.165 1.00 0.00 N ATOM 0 H ARG A 24 4.931 -7.694 2.700 1.00 0.00 H new ATOM 0 HA ARG A 24 3.849 -9.821 0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.807 -8.978 3.670 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.238 -10.315 2.690 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.392 -11.478 2.977 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.027 -10.122 3.888 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.293 -11.850 5.438 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.256 -10.447 5.608 1.00 0.00 H new ATOM 0 HE ARG A 24 1.824 -11.911 3.821 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.454 -12.784 6.828 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.316 -14.082 7.203 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.366 -13.580 4.310 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.576 -14.531 5.784 1.00 0.00 H new ATOM 339 N ASN A 25 2.041 -8.367 0.080 1.00 0.00 N ATOM 340 CA ASN A 25 1.064 -7.469 -0.526 1.00 0.00 C ATOM 341 C ASN A 25 0.264 -6.733 0.545 1.00 0.00 C ATOM 342 O ASN A 25 0.188 -5.505 0.543 1.00 0.00 O ATOM 343 CB ASN A 25 0.117 -8.252 -1.438 1.00 0.00 C ATOM 344 CG ASN A 25 -0.430 -7.403 -2.569 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.870 -6.194 -2.241 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -0.456 -7.830 -3.723 1.00 0.00 N flip ATOM 0 H ASN A 25 2.169 -9.249 -0.417 1.00 0.00 H new ATOM 0 HA ASN A 25 1.604 -6.733 -1.121 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.645 -9.110 -1.854 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.711 -8.643 -0.847 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.107 -8.766 -3.928 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.827 -7.248 -4.474 1.00 0.00 H new ATOM 353 N SER A 26 -0.330 -7.494 1.459 1.00 0.00 N ATOM 354 CA SER A 26 -1.127 -6.915 2.534 1.00 0.00 C ATOM 355 C SER A 26 -0.463 -5.657 3.086 1.00 0.00 C ATOM 356 O SER A 26 -1.121 -4.640 3.303 1.00 0.00 O ATOM 357 CB SER A 26 -1.326 -7.935 3.657 1.00 0.00 C ATOM 358 OG SER A 26 -1.873 -7.323 4.811 1.00 0.00 O ATOM 0 H SER A 26 -0.274 -8.512 1.476 1.00 0.00 H new ATOM 0 HA SER A 26 -2.100 -6.642 2.125 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.987 -8.731 3.316 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.371 -8.398 3.905 1.00 0.00 H new ATOM 0 HG SER A 26 -1.992 -7.996 5.513 1.00 0.00 H new ATOM 364 N GLN A 27 0.844 -5.736 3.310 1.00 0.00 N ATOM 365 CA GLN A 27 1.598 -4.604 3.837 1.00 0.00 C ATOM 366 C GLN A 27 1.484 -3.396 2.913 1.00 0.00 C ATOM 367 O GLN A 27 1.314 -2.265 3.371 1.00 0.00 O ATOM 368 CB GLN A 27 3.068 -4.984 4.020 1.00 0.00 C ATOM 369 CG GLN A 27 3.271 -6.270 4.805 1.00 0.00 C ATOM 370 CD GLN A 27 4.556 -6.265 5.611 1.00 0.00 C ATOM 371 OE1 GLN A 27 4.586 -6.714 6.757 1.00 0.00 O ATOM 372 NE2 GLN A 27 5.627 -5.756 5.013 1.00 0.00 N ATOM 0 H GLN A 27 1.403 -6.571 3.135 1.00 0.00 H new ATOM 0 HA GLN A 27 1.175 -4.338 4.806 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.532 -5.090 3.039 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.584 -4.171 4.531 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.426 -6.418 5.477 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.282 -7.114 4.116 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.557 -5.395 4.062 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.520 -5.726 5.505 1.00 0.00 H new ATOM 381 N LEU A 28 1.578 -3.642 1.612 1.00 0.00 N ATOM 382 CA LEU A 28 1.485 -2.574 0.622 1.00 0.00 C ATOM 383 C LEU A 28 0.095 -1.947 0.627 1.00 0.00 C ATOM 384 O LEU A 28 -0.046 -0.727 0.719 1.00 0.00 O ATOM 385 CB LEU A 28 1.809 -3.114 -0.772 1.00 0.00 C ATOM 386 CG LEU A 28 1.426 -2.213 -1.946 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.157 -0.882 -1.857 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.730 -2.902 -3.269 1.00 0.00 C ATOM 0 H LEU A 28 1.719 -4.572 1.217 1.00 0.00 H new ATOM 0 HA LEU A 28 2.211 -1.805 0.884 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.880 -3.309 -0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.304 -4.072 -0.895 1.00 0.00 H new ATOM 0 HG LEU A 28 0.354 -2.021 -1.897 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.872 -0.253 -2.701 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.890 -0.382 -0.926 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.233 -1.055 -1.881 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.451 -2.246 -4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.795 -3.124 -3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.162 -3.830 -3.335 1.00 0.00 H new ATOM 400 N ILE A 29 -0.929 -2.788 0.529 1.00 0.00 N ATOM 401 CA ILE A 29 -2.308 -2.316 0.525 1.00 0.00 C ATOM 402 C ILE A 29 -2.562 -1.353 1.679 1.00 0.00 C ATOM 403 O ILE A 29 -3.029 -0.232 1.476 1.00 0.00 O ATOM 404 CB ILE A 29 -3.304 -3.487 0.619 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.135 -4.426 -0.577 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.731 -2.963 0.691 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.806 -5.769 -0.390 1.00 0.00 C ATOM 0 H ILE A 29 -0.830 -3.800 0.451 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.461 -1.795 -0.420 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.097 -4.049 1.530 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.543 -3.946 -1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.072 -4.582 -0.759 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.424 -3.802 0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.842 -2.330 1.572 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.950 -2.381 -0.204 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.645 -6.383 -1.276 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.381 -6.270 0.480 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.876 -5.623 -0.239 1.00 0.00 H new ATOM 419 N VAL A 30 -2.250 -1.796 2.893 1.00 0.00 N ATOM 420 CA VAL A 30 -2.441 -0.973 4.081 1.00 0.00 C ATOM 421 C VAL A 30 -1.783 0.392 3.915 1.00 0.00 C ATOM 422 O VAL A 30 -2.326 1.411 4.343 1.00 0.00 O ATOM 423 CB VAL A 30 -1.869 -1.658 5.336 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.943 -0.723 6.534 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.608 -2.957 5.617 1.00 0.00 C ATOM 0 H VAL A 30 -1.863 -2.721 3.079 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.516 -0.842 4.206 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.821 -1.895 5.154 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.535 -1.224 7.412 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.365 0.178 6.328 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.982 -0.453 6.721 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.191 -3.428 6.507 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.665 -2.746 5.779 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.499 -3.629 4.766 1.00 0.00 H new ATOM 435 N HIS A 31 -0.610 0.405 3.291 1.00 0.00 N ATOM 436 CA HIS A 31 0.123 1.646 3.067 1.00 0.00 C ATOM 437 C HIS A 31 -0.614 2.542 2.076 1.00 0.00 C ATOM 438 O HIS A 31 -0.729 3.749 2.284 1.00 0.00 O ATOM 439 CB HIS A 31 1.531 1.346 2.552 1.00 0.00 C ATOM 440 CG HIS A 31 2.270 2.562 2.084 1.00 0.00 C ATOM 441 ND1 HIS A 31 2.701 2.917 0.851 1.00 0.00 N flip ATOM 442 CD2 HIS A 31 2.650 3.583 2.930 1.00 0.00 C flip ATOM 443 CE1 HIS A 31 3.325 4.134 0.972 1.00 0.00 C flip ATOM 444 NE2 HIS A 31 3.280 4.514 2.236 1.00 0.00 N flip ATOM 0 H HIS A 31 -0.147 -0.429 2.931 1.00 0.00 H new ATOM 0 HA HIS A 31 0.197 2.172 4.019 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.104 0.866 3.345 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.464 0.633 1.730 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.462 3.616 3.993 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.779 4.690 0.165 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.666 5.380 2.613 1.00 0.00 H new ATOM 452 N GLN A 32 -1.109 1.941 0.999 1.00 0.00 N ATOM 453 CA GLN A 32 -1.834 2.685 -0.025 1.00 0.00 C ATOM 454 C GLN A 32 -2.988 3.471 0.588 1.00 0.00 C ATOM 455 O GLN A 32 -3.485 4.428 -0.007 1.00 0.00 O ATOM 456 CB GLN A 32 -2.363 1.733 -1.099 1.00 0.00 C ATOM 457 CG GLN A 32 -1.267 1.024 -1.877 1.00 0.00 C ATOM 458 CD GLN A 32 -1.758 0.459 -3.195 1.00 0.00 C ATOM 459 OE1 GLN A 32 -2.710 -0.321 -3.233 1.00 0.00 O ATOM 460 NE2 GLN A 32 -1.110 0.851 -4.286 1.00 0.00 N ATOM 0 H GLN A 32 -1.022 0.942 0.813 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.142 3.390 -0.484 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.003 0.987 -0.628 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.986 2.294 -1.795 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.452 1.722 -2.067 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.860 0.216 -1.269 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.326 1.499 -4.208 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.396 0.504 -5.201 1.00 0.00 H new ATOM 469 N ARG A 33 -3.410 3.061 1.779 1.00 0.00 N ATOM 470 CA ARG A 33 -4.507 3.726 2.472 1.00 0.00 C ATOM 471 C ARG A 33 -4.140 5.167 2.814 1.00 0.00 C ATOM 472 O ARG A 33 -5.007 6.037 2.903 1.00 0.00 O ATOM 473 CB ARG A 33 -4.870 2.964 3.748 1.00 0.00 C ATOM 474 CG ARG A 33 -5.343 1.542 3.494 1.00 0.00 C ATOM 475 CD ARG A 33 -6.031 0.958 4.718 1.00 0.00 C ATOM 476 NE ARG A 33 -7.265 1.668 5.044 1.00 0.00 N ATOM 477 CZ ARG A 33 -8.233 1.154 5.794 1.00 0.00 C ATOM 478 NH1 ARG A 33 -8.110 -0.068 6.294 1.00 0.00 N ATOM 479 NH2 ARG A 33 -9.326 1.862 6.046 1.00 0.00 N ATOM 0 H ARG A 33 -3.009 2.271 2.285 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.370 3.737 1.806 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.000 2.937 4.405 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.652 3.509 4.277 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.031 1.532 2.649 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.492 0.918 3.220 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.254 -0.094 4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.352 1.001 5.570 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.390 2.611 4.675 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.271 -0.615 6.103 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.855 -0.461 6.870 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.424 2.803 5.664 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.069 1.466 6.622 1.00 0.00 H new ATOM 493 N THR A 34 -2.847 5.413 3.007 1.00 0.00 N ATOM 494 CA THR A 34 -2.365 6.747 3.341 1.00 0.00 C ATOM 495 C THR A 34 -2.424 7.673 2.131 1.00 0.00 C ATOM 496 O THR A 34 -2.636 8.878 2.268 1.00 0.00 O ATOM 497 CB THR A 34 -0.919 6.706 3.871 1.00 0.00 C ATOM 498 OG1 THR A 34 -0.562 7.979 4.419 1.00 0.00 O ATOM 499 CG2 THR A 34 0.053 6.334 2.761 1.00 0.00 C ATOM 0 H THR A 34 -2.116 4.705 2.938 1.00 0.00 H new ATOM 0 HA THR A 34 -3.020 7.132 4.122 1.00 0.00 H new ATOM 0 HB THR A 34 -0.862 5.947 4.651 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.358 7.944 4.755 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.068 6.311 3.158 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.204 5.351 2.366 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.007 7.073 1.962 1.00 0.00 H new ATOM 507 N HIS A 35 -2.237 7.101 0.945 1.00 0.00 N ATOM 508 CA HIS A 35 -2.270 7.876 -0.290 1.00 0.00 C ATOM 509 C HIS A 35 -3.705 8.222 -0.676 1.00 0.00 C ATOM 510 O HIS A 35 -3.987 9.333 -1.125 1.00 0.00 O ATOM 511 CB HIS A 35 -1.599 7.099 -1.423 1.00 0.00 C ATOM 512 CG HIS A 35 -0.112 7.270 -1.468 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.888 6.426 -1.122 1.00 0.00 N flip ATOM 514 CD2 HIS A 35 0.499 8.425 -1.910 1.00 0.00 C flip ATOM 515 CE1 HIS A 35 2.072 7.079 -1.360 1.00 0.00 C flip ATOM 516 NE2 HIS A 35 1.810 8.283 -1.835 1.00 0.00 N flip ATOM 0 H HIS A 35 -2.061 6.105 0.814 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.723 8.804 -0.122 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.831 6.040 -1.313 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.022 7.422 -2.374 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.014 9.307 -2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.058 6.674 -1.187 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.502 8.984 -2.099 1.00 0.00 H new