USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 1:sc= 0.081 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.191 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.45! C(o=-5.9!,f=-10!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= 0.263 K(o=-5.9,f=-10) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= -0.131 (180deg=-0.629) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.18 K(o=-2.2,f=-5.3!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -6:sc= 0.544 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.926 -1.373 -5.440 1.00 0.00 N ATOM 125 CA PRO A 12 -10.258 -0.458 -6.537 1.00 0.00 C ATOM 126 C PRO A 12 -9.049 0.338 -7.015 1.00 0.00 C ATOM 127 O PRO A 12 -9.013 0.809 -8.152 1.00 0.00 O ATOM 128 CB PRO A 12 -11.301 0.475 -5.916 1.00 0.00 C ATOM 129 CG PRO A 12 -11.017 0.442 -4.454 1.00 0.00 C ATOM 130 CD PRO A 12 -10.517 -0.946 -4.161 1.00 0.00 C ATOM 0 HA PRO A 12 -10.613 -0.991 -7.419 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.214 1.486 -6.313 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.314 0.135 -6.130 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.272 1.190 -4.184 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.915 0.663 -3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.780 -0.946 -3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.326 -1.608 -3.852 1.00 0.00 H new ATOM 138 N TYR A 13 -8.060 0.484 -6.140 1.00 0.00 N ATOM 139 CA TYR A 13 -6.849 1.225 -6.473 1.00 0.00 C ATOM 140 C TYR A 13 -5.604 0.457 -6.039 1.00 0.00 C ATOM 141 O TYR A 13 -5.557 -0.103 -4.943 1.00 0.00 O ATOM 142 CB TYR A 13 -6.870 2.603 -5.808 1.00 0.00 C ATOM 143 CG TYR A 13 -7.937 3.523 -6.356 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.768 4.166 -7.576 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.114 3.749 -5.653 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.741 5.009 -8.079 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.093 4.588 -6.150 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.901 5.216 -7.363 1.00 0.00 C ATOM 149 OH TYR A 13 -10.872 6.053 -7.862 1.00 0.00 O ATOM 0 H TYR A 13 -8.073 0.099 -5.195 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.817 1.352 -7.555 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.025 2.478 -4.736 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.895 3.074 -5.936 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.862 4.004 -8.141 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.266 3.261 -4.702 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.593 5.503 -9.028 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.003 4.751 -5.592 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.626 6.089 -7.237 1.00 0.00 H new ATOM 159 N ILE A 14 -4.597 0.437 -6.905 1.00 0.00 N ATOM 160 CA ILE A 14 -3.351 -0.260 -6.612 1.00 0.00 C ATOM 161 C ILE A 14 -2.155 0.483 -7.198 1.00 0.00 C ATOM 162 O ILE A 14 -2.047 0.648 -8.413 1.00 0.00 O ATOM 163 CB ILE A 14 -3.367 -1.698 -7.162 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.538 -2.482 -6.566 1.00 0.00 C ATOM 165 CG2 ILE A 14 -2.049 -2.395 -6.861 1.00 0.00 C ATOM 166 CD1 ILE A 14 -5.811 -2.376 -7.377 1.00 0.00 C ATOM 0 H ILE A 14 -4.620 0.896 -7.816 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.258 -0.296 -5.527 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.495 -1.656 -8.244 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.257 -3.532 -6.482 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.729 -2.121 -5.555 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.076 -3.411 -7.256 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.232 -1.845 -7.328 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.893 -2.429 -5.783 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.598 -2.956 -6.896 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.116 -1.332 -7.440 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.636 -2.764 -8.381 1.00 0.00 H new ATOM 178 N CYS A 15 -1.257 0.928 -6.325 1.00 0.00 N ATOM 179 CA CYS A 15 -0.066 1.652 -6.754 1.00 0.00 C ATOM 180 C CYS A 15 0.695 0.865 -7.817 1.00 0.00 C ATOM 181 O CYS A 15 1.158 -0.248 -7.568 1.00 0.00 O ATOM 182 CB CYS A 15 0.846 1.930 -5.558 1.00 0.00 C ATOM 183 SG CYS A 15 2.219 3.072 -5.920 1.00 0.00 S ATOM 0 H CYS A 15 -1.332 0.800 -5.316 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.384 2.600 -7.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.247 2.344 -4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.257 0.986 -5.201 1.00 0.00 H new ATOM 0 HG CYS A 15 2.146 3.460 -7.159 1.00 0.00 H new ATOM 188 N ALA A 16 0.822 1.453 -9.003 1.00 0.00 N ATOM 189 CA ALA A 16 1.529 0.808 -10.103 1.00 0.00 C ATOM 190 C ALA A 16 3.021 1.116 -10.051 1.00 0.00 C ATOM 191 O ALA A 16 3.668 1.271 -11.086 1.00 0.00 O ATOM 192 CB ALA A 16 0.943 1.249 -11.436 1.00 0.00 C ATOM 0 H ALA A 16 0.445 2.374 -9.226 1.00 0.00 H new ATOM 0 HA ALA A 16 1.404 -0.270 -10.002 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.480 0.760 -12.249 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.111 0.973 -11.479 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.039 2.330 -11.536 1.00 0.00 H new ATOM 198 N GLU A 17 3.561 1.202 -8.839 1.00 0.00 N ATOM 199 CA GLU A 17 4.978 1.492 -8.654 1.00 0.00 C ATOM 200 C GLU A 17 5.635 0.448 -7.755 1.00 0.00 C ATOM 201 O GLU A 17 6.719 -0.053 -8.055 1.00 0.00 O ATOM 202 CB GLU A 17 5.161 2.887 -8.051 1.00 0.00 C ATOM 203 CG GLU A 17 4.935 4.013 -9.045 1.00 0.00 C ATOM 204 CD GLU A 17 3.496 4.096 -9.516 1.00 0.00 C ATOM 205 OE1 GLU A 17 2.591 4.096 -8.656 1.00 0.00 O ATOM 206 OE2 GLU A 17 3.276 4.161 -10.744 1.00 0.00 O ATOM 0 H GLU A 17 3.039 1.075 -7.972 1.00 0.00 H new ATOM 0 HA GLU A 17 5.460 1.459 -9.631 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.470 3.006 -7.216 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.169 2.969 -7.645 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.218 4.960 -8.586 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.587 3.869 -9.906 1.00 0.00 H new ATOM 213 N CYS A 18 4.970 0.124 -6.651 1.00 0.00 N ATOM 214 CA CYS A 18 5.487 -0.859 -5.707 1.00 0.00 C ATOM 215 C CYS A 18 4.543 -2.053 -5.593 1.00 0.00 C ATOM 216 O CYS A 18 4.974 -3.204 -5.634 1.00 0.00 O ATOM 217 CB CYS A 18 5.688 -0.220 -4.331 1.00 0.00 C ATOM 218 SG CYS A 18 4.203 0.603 -3.670 1.00 0.00 S ATOM 0 H CYS A 18 4.071 0.528 -6.388 1.00 0.00 H new ATOM 0 HA CYS A 18 6.448 -1.213 -6.080 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.007 -0.989 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.496 0.509 -4.395 1.00 0.00 H new ATOM 0 HG CYS A 18 3.685 1.365 -4.587 1.00 0.00 H new ATOM 223 N GLY A 19 3.252 -1.768 -5.449 1.00 0.00 N ATOM 224 CA GLY A 19 2.268 -2.827 -5.331 1.00 0.00 C ATOM 225 C GLY A 19 1.194 -2.510 -4.309 1.00 0.00 C ATOM 226 O GLY A 19 0.164 -3.181 -4.250 1.00 0.00 O ATOM 0 H GLY A 19 2.871 -0.823 -5.412 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.803 -2.996 -6.302 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.768 -3.754 -5.052 1.00 0.00 H new ATOM 230 N LYS A 20 1.436 -1.485 -3.498 1.00 0.00 N ATOM 231 CA LYS A 20 0.483 -1.079 -2.472 1.00 0.00 C ATOM 232 C LYS A 20 -0.936 -1.040 -3.032 1.00 0.00 C ATOM 233 O LYS A 20 -1.133 -0.962 -4.244 1.00 0.00 O ATOM 234 CB LYS A 20 0.859 0.294 -1.912 1.00 0.00 C ATOM 235 CG LYS A 20 0.368 0.528 -0.494 1.00 0.00 C ATOM 236 CD LYS A 20 1.236 1.539 0.237 1.00 0.00 C ATOM 237 CE LYS A 20 2.541 0.916 0.709 1.00 0.00 C ATOM 238 NZ LYS A 20 2.308 -0.208 1.657 1.00 0.00 N ATOM 0 H LYS A 20 2.285 -0.920 -3.532 1.00 0.00 H new ATOM 0 HA LYS A 20 0.518 -1.814 -1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.943 0.402 -1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.449 1.067 -2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.663 0.882 -0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.368 -0.415 0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.451 2.380 -0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.691 1.936 1.093 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.103 0.554 -0.152 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.153 1.678 1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.156 -0.349 2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.497 0.016 2.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.108 -1.077 1.122 1.00 0.00 H new ATOM 252 N ALA A 21 -1.920 -1.093 -2.141 1.00 0.00 N ATOM 253 CA ALA A 21 -3.320 -1.060 -2.546 1.00 0.00 C ATOM 254 C ALA A 21 -4.134 -0.149 -1.633 1.00 0.00 C ATOM 255 O ALA A 21 -4.111 -0.297 -0.411 1.00 0.00 O ATOM 256 CB ALA A 21 -3.902 -2.466 -2.547 1.00 0.00 C ATOM 0 H ALA A 21 -1.774 -1.159 -1.134 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.371 -0.657 -3.557 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.948 -2.427 -2.851 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.344 -3.090 -3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.831 -2.890 -1.545 1.00 0.00 H new ATOM 262 N PHE A 22 -4.853 0.793 -2.235 1.00 0.00 N ATOM 263 CA PHE A 22 -5.673 1.730 -1.476 1.00 0.00 C ATOM 264 C PHE A 22 -7.128 1.674 -1.934 1.00 0.00 C ATOM 265 O PHE A 22 -7.431 1.176 -3.019 1.00 0.00 O ATOM 266 CB PHE A 22 -5.133 3.153 -1.627 1.00 0.00 C ATOM 267 CG PHE A 22 -3.750 3.332 -1.068 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.635 3.080 -1.850 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.566 3.754 0.239 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.362 3.243 -1.338 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.296 3.919 0.756 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.192 3.664 -0.034 1.00 0.00 C ATOM 0 H PHE A 22 -4.884 0.928 -3.246 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.630 1.443 -0.425 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.127 3.420 -2.684 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.811 3.845 -1.127 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.762 2.752 -2.871 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.426 3.956 0.861 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.501 3.041 -1.957 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.166 4.247 1.777 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.198 3.794 0.367 1.00 0.00 H new ATOM 282 N THR A 23 -8.025 2.189 -1.100 1.00 0.00 N ATOM 283 CA THR A 23 -9.448 2.197 -1.417 1.00 0.00 C ATOM 284 C THR A 23 -9.876 3.543 -1.989 1.00 0.00 C ATOM 285 O THR A 23 -10.591 3.604 -2.989 1.00 0.00 O ATOM 286 CB THR A 23 -10.302 1.884 -0.174 1.00 0.00 C ATOM 287 OG1 THR A 23 -11.635 2.375 -0.360 1.00 0.00 O ATOM 288 CG2 THR A 23 -9.695 2.511 1.072 1.00 0.00 C ATOM 0 H THR A 23 -7.791 2.606 -0.199 1.00 0.00 H new ATOM 0 HA THR A 23 -9.610 1.420 -2.164 1.00 0.00 H new ATOM 0 HB THR A 23 -10.328 0.802 -0.041 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.172 2.171 0.434 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.316 2.276 1.937 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.692 2.114 1.227 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.642 3.592 0.946 1.00 0.00 H new ATOM 296 N ILE A 24 -9.434 4.620 -1.348 1.00 0.00 N ATOM 297 CA ILE A 24 -9.770 5.966 -1.795 1.00 0.00 C ATOM 298 C ILE A 24 -8.744 6.486 -2.796 1.00 0.00 C ATOM 299 O ILE A 24 -7.564 6.140 -2.726 1.00 0.00 O ATOM 300 CB ILE A 24 -9.859 6.947 -0.611 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.731 6.361 0.501 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.411 8.287 -1.073 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.935 7.301 1.668 1.00 0.00 C ATOM 0 H ILE A 24 -8.843 4.586 -0.518 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.745 5.903 -2.278 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.856 7.106 -0.215 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.703 6.093 0.086 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.274 5.440 0.863 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.468 8.969 -0.225 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.754 8.708 -1.834 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.407 8.145 -1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.563 6.819 2.418 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.969 7.549 2.108 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.420 8.213 1.320 1.00 0.00 H new ATOM 315 N ARG A 25 -9.200 7.320 -3.724 1.00 0.00 N ATOM 316 CA ARG A 25 -8.321 7.889 -4.739 1.00 0.00 C ATOM 317 C ARG A 25 -7.231 8.742 -4.097 1.00 0.00 C ATOM 318 O ARG A 25 -6.062 8.659 -4.473 1.00 0.00 O ATOM 319 CB ARG A 25 -9.128 8.732 -5.728 1.00 0.00 C ATOM 320 CG ARG A 25 -8.305 9.257 -6.893 1.00 0.00 C ATOM 321 CD ARG A 25 -9.182 9.585 -8.092 1.00 0.00 C ATOM 322 NE ARG A 25 -10.007 10.767 -7.860 1.00 0.00 N ATOM 323 CZ ARG A 25 -9.526 12.006 -7.838 1.00 0.00 C ATOM 324 NH1 ARG A 25 -8.233 12.222 -8.033 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.340 13.031 -7.620 1.00 0.00 N ATOM 0 H ARG A 25 -10.173 7.617 -3.794 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.846 7.067 -5.276 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.951 8.132 -6.117 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.570 9.575 -5.197 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.762 10.150 -6.583 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.560 8.514 -7.178 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.553 9.748 -8.967 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.824 8.733 -8.315 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.007 10.635 -7.706 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.604 11.436 -8.201 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.867 13.174 -8.016 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.336 12.868 -7.469 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.970 13.981 -7.603 1.00 0.00 H new ATOM 339 N SER A 26 -7.623 9.563 -3.128 1.00 0.00 N ATOM 340 CA SER A 26 -6.680 10.435 -2.437 1.00 0.00 C ATOM 341 C SER A 26 -5.691 9.619 -1.611 1.00 0.00 C ATOM 342 O SER A 26 -4.499 9.923 -1.571 1.00 0.00 O ATOM 343 CB SER A 26 -7.428 11.417 -1.534 1.00 0.00 C ATOM 344 OG SER A 26 -8.256 10.731 -0.610 1.00 0.00 O ATOM 0 H SER A 26 -8.587 9.643 -2.804 1.00 0.00 H new ATOM 0 HA SER A 26 -6.124 10.995 -3.188 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.712 12.038 -0.995 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.035 12.087 -2.144 1.00 0.00 H new ATOM 0 HG SER A 26 -8.722 11.381 -0.043 1.00 0.00 H new ATOM 350 N ASN A 27 -6.195 8.581 -0.951 1.00 0.00 N ATOM 351 CA ASN A 27 -5.356 7.720 -0.125 1.00 0.00 C ATOM 352 C ASN A 27 -4.096 7.303 -0.877 1.00 0.00 C ATOM 353 O ASN A 27 -3.017 7.200 -0.293 1.00 0.00 O ATOM 354 CB ASN A 27 -6.138 6.479 0.312 1.00 0.00 C ATOM 355 CG ASN A 27 -6.874 6.691 1.621 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.790 7.508 1.706 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.474 5.953 2.650 1.00 0.00 N ATOM 0 H ASN A 27 -7.180 8.316 -0.972 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.059 8.284 0.759 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.854 6.212 -0.465 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.452 5.638 0.416 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.931 6.052 3.557 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.710 5.288 2.534 1.00 0.00 H new ATOM 364 N LEU A 28 -4.241 7.065 -2.176 1.00 0.00 N ATOM 365 CA LEU A 28 -3.115 6.659 -3.009 1.00 0.00 C ATOM 366 C LEU A 28 -2.245 7.859 -3.370 1.00 0.00 C ATOM 367 O LEU A 28 -1.017 7.771 -3.364 1.00 0.00 O ATOM 368 CB LEU A 28 -3.618 5.978 -4.283 1.00 0.00 C ATOM 369 CG LEU A 28 -2.573 5.739 -5.374 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.547 4.714 -4.916 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.242 5.288 -6.664 1.00 0.00 C ATOM 0 H LEU A 28 -5.127 7.146 -2.675 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.510 5.952 -2.441 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.055 5.017 -4.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.420 6.585 -4.703 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.055 6.679 -5.566 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.812 4.557 -5.705 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.045 5.077 -4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.048 3.772 -4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.483 5.123 -7.429 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.786 4.360 -6.487 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.936 6.057 -7.002 1.00 0.00 H new ATOM 383 N ILE A 29 -2.889 8.978 -3.682 1.00 0.00 N ATOM 384 CA ILE A 29 -2.174 10.196 -4.042 1.00 0.00 C ATOM 385 C ILE A 29 -1.092 10.521 -3.017 1.00 0.00 C ATOM 386 O ILE A 29 0.044 10.834 -3.374 1.00 0.00 O ATOM 387 CB ILE A 29 -3.130 11.396 -4.161 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.161 11.148 -5.264 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.348 12.672 -4.438 1.00 0.00 C ATOM 390 CD1 ILE A 29 -3.576 11.188 -6.659 1.00 0.00 C ATOM 0 H ILE A 29 -3.905 9.067 -3.693 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.710 10.015 -5.012 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.658 11.515 -3.215 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.627 10.176 -5.102 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.950 11.897 -5.188 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.038 13.511 -4.519 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.649 12.855 -3.622 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.796 12.565 -5.371 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.364 11.004 -7.389 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.135 12.168 -6.840 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.807 10.421 -6.753 1.00 0.00 H new ATOM 402 N LYS A 30 -1.453 10.444 -1.741 1.00 0.00 N ATOM 403 CA LYS A 30 -0.514 10.727 -0.662 1.00 0.00 C ATOM 404 C LYS A 30 0.674 9.772 -0.710 1.00 0.00 C ATOM 405 O LYS A 30 1.825 10.189 -0.575 1.00 0.00 O ATOM 406 CB LYS A 30 -1.215 10.617 0.694 1.00 0.00 C ATOM 407 CG LYS A 30 -2.011 11.855 1.069 1.00 0.00 C ATOM 408 CD LYS A 30 -3.430 11.791 0.527 1.00 0.00 C ATOM 409 CE LYS A 30 -4.140 13.129 0.663 1.00 0.00 C ATOM 410 NZ LYS A 30 -4.552 13.398 2.069 1.00 0.00 N ATOM 0 H LYS A 30 -2.390 10.188 -1.428 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.146 11.745 -0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.883 9.756 0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.468 10.428 1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.039 11.956 2.154 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.511 12.742 0.679 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.407 11.495 -0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.991 11.024 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.481 13.926 0.319 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.019 13.141 0.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.032 14.319 2.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.201 12.651 2.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.711 13.412 2.681 1.00 0.00 H new ATOM 424 N HIS A 31 0.389 8.488 -0.904 1.00 0.00 N ATOM 425 CA HIS A 31 1.435 7.474 -0.972 1.00 0.00 C ATOM 426 C HIS A 31 2.531 7.888 -1.950 1.00 0.00 C ATOM 427 O HIS A 31 3.718 7.794 -1.641 1.00 0.00 O ATOM 428 CB HIS A 31 0.843 6.128 -1.392 1.00 0.00 C ATOM 429 CG HIS A 31 1.875 5.074 -1.650 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.520 4.389 -0.641 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.373 4.587 -2.811 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.370 3.528 -1.171 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.300 3.628 -2.486 1.00 0.00 N ATOM 0 H HIS A 31 -0.558 8.125 -1.017 1.00 0.00 H new ATOM 0 HA HIS A 31 1.876 7.375 0.020 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.166 5.779 -0.612 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.246 6.268 -2.293 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.093 4.896 -3.807 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.013 2.856 -0.622 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.846 3.081 -3.152 1.00 0.00 H new ATOM 441 N GLN A 32 2.123 8.347 -3.129 1.00 0.00 N ATOM 442 CA GLN A 32 3.071 8.774 -4.151 1.00 0.00 C ATOM 443 C GLN A 32 4.202 9.591 -3.537 1.00 0.00 C ATOM 444 O GLN A 32 5.296 9.675 -4.096 1.00 0.00 O ATOM 445 CB GLN A 32 2.358 9.596 -5.226 1.00 0.00 C ATOM 446 CG GLN A 32 1.418 8.776 -6.096 1.00 0.00 C ATOM 447 CD GLN A 32 0.806 9.588 -7.220 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.708 10.812 -7.135 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.389 8.909 -8.282 1.00 0.00 N ATOM 0 H GLN A 32 1.143 8.433 -3.400 1.00 0.00 H new ATOM 0 HA GLN A 32 3.499 7.882 -4.609 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.792 10.394 -4.745 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.104 10.073 -5.861 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.963 7.932 -6.518 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.622 8.364 -5.476 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.490 7.894 -8.310 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.032 9.402 -9.069 1.00 0.00 H new ATOM 458 N LYS A 33 3.933 10.192 -2.383 1.00 0.00 N ATOM 459 CA LYS A 33 4.928 11.003 -1.691 1.00 0.00 C ATOM 460 C LYS A 33 6.226 10.224 -1.500 1.00 0.00 C ATOM 461 O LYS A 33 7.300 10.688 -1.883 1.00 0.00 O ATOM 462 CB LYS A 33 4.389 11.458 -0.333 1.00 0.00 C ATOM 463 CG LYS A 33 3.345 12.557 -0.430 1.00 0.00 C ATOM 464 CD LYS A 33 3.979 13.904 -0.730 1.00 0.00 C ATOM 465 CE LYS A 33 3.003 15.046 -0.488 1.00 0.00 C ATOM 466 NZ LYS A 33 3.455 16.309 -1.135 1.00 0.00 N ATOM 0 H LYS A 33 3.033 10.133 -1.907 1.00 0.00 H new ATOM 0 HA LYS A 33 5.137 11.880 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.955 10.601 0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.220 11.810 0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.627 12.310 -1.212 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.789 12.616 0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.861 14.039 -0.105 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.316 13.926 -1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.021 14.772 -0.873 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.891 15.207 0.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.763 17.062 -0.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.381 16.585 -0.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.537 16.163 -2.161 1.00 0.00 H new ATOM 480 N ILE A 34 6.119 9.040 -0.907 1.00 0.00 N ATOM 481 CA ILE A 34 7.284 8.198 -0.668 1.00 0.00 C ATOM 482 C ILE A 34 7.964 7.816 -1.979 1.00 0.00 C ATOM 483 O ILE A 34 9.122 7.398 -1.991 1.00 0.00 O ATOM 484 CB ILE A 34 6.904 6.914 0.093 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.028 6.016 -0.783 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.187 7.259 1.390 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.180 4.542 -0.480 1.00 0.00 C ATOM 0 H ILE A 34 5.237 8.642 -0.583 1.00 0.00 H new ATOM 0 HA ILE A 34 7.975 8.781 -0.059 1.00 0.00 H new ATOM 0 HB ILE A 34 7.817 6.372 0.338 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.984 6.300 -0.651 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.275 6.191 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.925 6.341 1.916 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.842 7.863 2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.280 7.820 1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.530 3.966 -1.139 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.216 4.243 -0.640 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.904 4.353 0.558 1.00 0.00 H new ATOM 499 N HIS A 35 7.237 7.964 -3.082 1.00 0.00 N ATOM 500 CA HIS A 35 7.771 7.637 -4.399 1.00 0.00 C ATOM 501 C HIS A 35 8.407 8.863 -5.047 1.00 0.00 C ATOM 502 O HIS A 35 9.380 8.750 -5.793 1.00 0.00 O ATOM 503 CB HIS A 35 6.664 7.086 -5.299 1.00 0.00 C ATOM 504 CG HIS A 35 6.353 5.643 -5.050 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.299 4.643 -5.136 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.192 5.032 -4.715 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.733 3.480 -4.866 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.455 3.689 -4.607 1.00 0.00 N ATOM 0 H HIS A 35 6.277 8.308 -3.090 1.00 0.00 H new ATOM 0 HA HIS A 35 8.540 6.875 -4.273 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.759 7.675 -5.150 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.958 7.211 -6.341 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.282 4.780 -5.371 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.237 5.512 -4.561 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.231 2.522 -4.858 1.00 0.00 H new ATOM 516 N THR A 36 7.850 10.035 -4.758 1.00 0.00 N ATOM 517 CA THR A 36 8.361 11.282 -5.314 1.00 0.00 C ATOM 518 C THR A 36 9.588 11.763 -4.548 1.00 0.00 C ATOM 519 O THR A 36 10.480 12.393 -5.116 1.00 0.00 O ATOM 520 CB THR A 36 7.289 12.388 -5.291 1.00 0.00 C ATOM 521 OG1 THR A 36 6.816 12.585 -3.953 1.00 0.00 O ATOM 522 CG2 THR A 36 6.122 12.030 -6.199 1.00 0.00 C ATOM 0 H THR A 36 7.045 10.147 -4.142 1.00 0.00 H new ATOM 0 HA THR A 36 8.639 11.077 -6.348 1.00 0.00 H new ATOM 0 HB THR A 36 7.743 13.310 -5.655 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.214 11.912 -3.363 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.378 12.826 -6.166 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.480 11.910 -7.221 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.671 11.097 -5.861 1.00 0.00 H new