USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 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 -167:sc= -0.347 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.334 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.27 K(o=-7,f=-14!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.06 K(o=-7,f=-6.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -1.07 K(o=-1.1,f=-1.7!) 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=-0.77) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -23:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.828 -1.489 -5.426 1.00 0.00 N ATOM 125 CA PRO A 12 -9.817 -1.184 -6.860 1.00 0.00 C ATOM 126 C PRO A 12 -8.549 -0.454 -7.288 1.00 0.00 C ATOM 127 O PRO A 12 -8.073 -0.622 -8.411 1.00 0.00 O ATOM 128 CB PRO A 12 -11.041 -0.282 -7.040 1.00 0.00 C ATOM 129 CG PRO A 12 -11.251 0.342 -5.704 1.00 0.00 C ATOM 130 CD PRO A 12 -10.822 -0.686 -4.694 1.00 0.00 C ATOM 0 HA PRO A 12 -9.843 -2.088 -7.469 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.867 0.473 -7.807 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.914 -0.856 -7.350 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.665 1.256 -5.604 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.296 0.616 -5.562 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.390 -0.222 -3.807 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.662 -1.294 -4.358 1.00 0.00 H new ATOM 138 N TYR A 13 -8.006 0.357 -6.386 1.00 0.00 N ATOM 139 CA TYR A 13 -6.794 1.115 -6.671 1.00 0.00 C ATOM 140 C TYR A 13 -5.551 0.320 -6.284 1.00 0.00 C ATOM 141 O TYR A 13 -5.501 -0.296 -5.218 1.00 0.00 O ATOM 142 CB TYR A 13 -6.813 2.449 -5.924 1.00 0.00 C ATOM 143 CG TYR A 13 -8.043 3.283 -6.205 1.00 0.00 C ATOM 144 CD1 TYR A 13 -9.215 3.091 -5.484 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.033 4.261 -7.191 1.00 0.00 C ATOM 146 CE1 TYR A 13 -10.342 3.850 -5.738 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.153 5.025 -7.451 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.305 4.816 -6.722 1.00 0.00 C ATOM 149 OH TYR A 13 -11.425 5.575 -6.978 1.00 0.00 O ATOM 0 H TYR A 13 -8.386 0.506 -5.451 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.761 1.308 -7.743 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.752 2.257 -4.853 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.926 3.021 -6.197 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.246 2.336 -4.712 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.133 4.427 -7.765 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.246 3.688 -5.170 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.127 5.782 -8.221 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.232 6.210 -7.699 1.00 0.00 H new ATOM 159 N ILE A 14 -4.549 0.338 -7.157 1.00 0.00 N ATOM 160 CA ILE A 14 -3.305 -0.379 -6.906 1.00 0.00 C ATOM 161 C ILE A 14 -2.100 0.428 -7.379 1.00 0.00 C ATOM 162 O ILE A 14 -2.028 0.834 -8.540 1.00 0.00 O ATOM 163 CB ILE A 14 -3.295 -1.751 -7.604 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.407 -2.641 -7.043 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.939 -2.421 -7.439 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.280 -2.902 -5.559 1.00 0.00 C ATOM 0 H ILE A 14 -4.575 0.841 -8.044 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.239 -0.528 -5.828 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.477 -1.601 -8.668 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.371 -2.172 -7.240 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.401 -3.593 -7.573 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.949 -3.390 -7.938 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.166 -1.792 -7.882 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.729 -2.561 -6.379 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.101 -3.539 -5.230 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.331 -3.399 -5.357 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.316 -1.956 -5.019 1.00 0.00 H new ATOM 178 N CYS A 15 -1.155 0.656 -6.474 1.00 0.00 N ATOM 179 CA CYS A 15 0.048 1.412 -6.798 1.00 0.00 C ATOM 180 C CYS A 15 1.048 0.546 -7.559 1.00 0.00 C ATOM 181 O CYS A 15 2.047 0.096 -7.000 1.00 0.00 O ATOM 182 CB CYS A 15 0.695 1.954 -5.521 1.00 0.00 C ATOM 183 SG CYS A 15 2.147 3.013 -5.814 1.00 0.00 S ATOM 0 H CYS A 15 -1.199 0.328 -5.509 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.240 2.248 -7.435 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.049 2.522 -4.963 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.992 1.114 -4.893 1.00 0.00 H new ATOM 0 HG CYS A 15 2.780 3.201 -4.694 1.00 0.00 H new ATOM 188 N ALA A 16 0.769 0.317 -8.838 1.00 0.00 N ATOM 189 CA ALA A 16 1.644 -0.493 -9.677 1.00 0.00 C ATOM 190 C ALA A 16 3.111 -0.234 -9.351 1.00 0.00 C ATOM 191 O ALA A 16 3.904 -1.167 -9.233 1.00 0.00 O ATOM 192 CB ALA A 16 1.371 -0.216 -11.148 1.00 0.00 C ATOM 0 H ALA A 16 -0.056 0.681 -9.316 1.00 0.00 H new ATOM 0 HA ALA A 16 1.433 -1.542 -9.472 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.032 -0.828 -11.762 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.334 -0.459 -11.378 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.552 0.838 -11.359 1.00 0.00 H new ATOM 198 N GLU A 17 3.465 1.040 -9.208 1.00 0.00 N ATOM 199 CA GLU A 17 4.838 1.421 -8.898 1.00 0.00 C ATOM 200 C GLU A 17 5.484 0.408 -7.958 1.00 0.00 C ATOM 201 O GLU A 17 6.509 -0.193 -8.283 1.00 0.00 O ATOM 202 CB GLU A 17 4.874 2.814 -8.267 1.00 0.00 C ATOM 203 CG GLU A 17 4.495 3.928 -9.229 1.00 0.00 C ATOM 204 CD GLU A 17 5.682 4.446 -10.018 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.665 4.891 -9.389 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.627 4.405 -11.265 1.00 0.00 O ATOM 0 H GLU A 17 2.820 1.825 -9.302 1.00 0.00 H new ATOM 0 HA GLU A 17 5.403 1.438 -9.830 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.195 2.835 -7.414 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.876 3.003 -7.882 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.735 3.563 -9.920 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.049 4.750 -8.669 1.00 0.00 H new ATOM 213 N CYS A 18 4.878 0.223 -6.789 1.00 0.00 N ATOM 214 CA CYS A 18 5.394 -0.715 -5.800 1.00 0.00 C ATOM 215 C CYS A 18 4.500 -1.949 -5.704 1.00 0.00 C ATOM 216 O CYS A 18 4.985 -3.080 -5.689 1.00 0.00 O ATOM 217 CB CYS A 18 5.498 -0.040 -4.431 1.00 0.00 C ATOM 218 SG CYS A 18 3.897 0.486 -3.738 1.00 0.00 S ATOM 0 H CYS A 18 4.029 0.711 -6.504 1.00 0.00 H new ATOM 0 HA CYS A 18 6.388 -1.030 -6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.975 -0.729 -3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.149 0.830 -4.515 1.00 0.00 H new ATOM 0 HG CYS A 18 3.324 1.321 -4.553 1.00 0.00 H new ATOM 223 N GLY A 19 3.192 -1.722 -5.638 1.00 0.00 N ATOM 224 CA GLY A 19 2.252 -2.824 -5.545 1.00 0.00 C ATOM 225 C GLY A 19 1.389 -2.745 -4.301 1.00 0.00 C ATOM 226 O GLY A 19 1.101 -3.762 -3.670 1.00 0.00 O ATOM 0 H GLY A 19 2.766 -0.795 -5.647 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.613 -2.828 -6.428 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.800 -3.766 -5.544 1.00 0.00 H new ATOM 230 N LYS A 20 0.974 -1.533 -3.946 1.00 0.00 N ATOM 231 CA LYS A 20 0.139 -1.324 -2.770 1.00 0.00 C ATOM 232 C LYS A 20 -1.328 -1.180 -3.162 1.00 0.00 C ATOM 233 O LYS A 20 -1.650 -0.985 -4.334 1.00 0.00 O ATOM 234 CB LYS A 20 0.599 -0.079 -2.007 1.00 0.00 C ATOM 235 CG LYS A 20 0.333 -0.148 -0.514 1.00 0.00 C ATOM 236 CD LYS A 20 0.918 1.052 0.213 1.00 0.00 C ATOM 237 CE LYS A 20 0.298 1.226 1.591 1.00 0.00 C ATOM 238 NZ LYS A 20 1.107 2.132 2.453 1.00 0.00 N ATOM 0 H LYS A 20 1.203 -0.680 -4.457 1.00 0.00 H new ATOM 0 HA LYS A 20 0.240 -2.196 -2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.667 0.063 -2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.094 0.796 -2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.742 -0.194 -0.337 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.762 -1.065 -0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.997 0.929 0.311 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.752 1.953 -0.378 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.710 1.628 1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.206 0.253 2.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.651 2.225 3.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.061 1.736 2.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.174 3.068 2.006 1.00 0.00 H new ATOM 252 N ALA A 21 -2.212 -1.277 -2.175 1.00 0.00 N ATOM 253 CA ALA A 21 -3.644 -1.154 -2.417 1.00 0.00 C ATOM 254 C ALA A 21 -4.247 -0.028 -1.584 1.00 0.00 C ATOM 255 O ALA A 21 -3.909 0.141 -0.412 1.00 0.00 O ATOM 256 CB ALA A 21 -4.345 -2.470 -2.116 1.00 0.00 C ATOM 0 H ALA A 21 -1.962 -1.440 -1.200 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.790 -0.910 -3.469 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.414 -2.364 -2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.942 -3.252 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.183 -2.738 -1.072 1.00 0.00 H new ATOM 262 N PHE A 22 -5.141 0.742 -2.196 1.00 0.00 N ATOM 263 CA PHE A 22 -5.790 1.853 -1.511 1.00 0.00 C ATOM 264 C PHE A 22 -7.297 1.837 -1.754 1.00 0.00 C ATOM 265 O PHE A 22 -7.767 1.350 -2.783 1.00 0.00 O ATOM 266 CB PHE A 22 -5.201 3.184 -1.982 1.00 0.00 C ATOM 267 CG PHE A 22 -3.763 3.375 -1.592 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.432 3.967 -0.384 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.743 2.961 -2.433 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.109 4.143 -0.021 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.419 3.134 -2.076 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.102 3.727 -0.869 1.00 0.00 C ATOM 0 H PHE A 22 -5.432 0.617 -3.165 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.611 1.742 -0.442 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.286 3.246 -3.067 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.793 4.001 -1.568 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.216 4.295 0.282 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.985 2.498 -3.378 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.864 4.605 0.924 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.633 2.806 -2.740 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.068 3.865 -0.589 1.00 0.00 H new ATOM 282 N THR A 23 -8.050 2.373 -0.799 1.00 0.00 N ATOM 283 CA THR A 23 -9.503 2.419 -0.907 1.00 0.00 C ATOM 284 C THR A 23 -9.969 3.746 -1.493 1.00 0.00 C ATOM 285 O THR A 23 -10.905 3.788 -2.292 1.00 0.00 O ATOM 286 CB THR A 23 -10.175 2.212 0.464 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.666 1.027 1.085 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.685 2.105 0.315 1.00 0.00 C ATOM 0 H THR A 23 -7.678 2.781 0.058 1.00 0.00 H new ATOM 0 HA THR A 23 -9.796 1.608 -1.573 1.00 0.00 H new ATOM 0 HB THR A 23 -9.948 3.075 1.090 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.097 0.904 1.957 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.138 1.959 1.296 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.072 3.021 -0.131 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.928 1.258 -0.327 1.00 0.00 H new ATOM 296 N ILE A 24 -9.310 4.829 -1.093 1.00 0.00 N ATOM 297 CA ILE A 24 -9.656 6.158 -1.581 1.00 0.00 C ATOM 298 C ILE A 24 -8.581 6.697 -2.518 1.00 0.00 C ATOM 299 O ILE A 24 -7.393 6.669 -2.197 1.00 0.00 O ATOM 300 CB ILE A 24 -9.854 7.150 -0.420 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.605 6.478 0.732 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.604 8.384 -0.900 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.574 7.273 2.018 1.00 0.00 C ATOM 0 H ILE A 24 -8.533 4.812 -0.432 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.594 6.059 -2.127 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.875 7.462 -0.057 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.642 6.321 0.436 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.172 5.494 0.912 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.736 9.076 -0.068 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -10.034 8.872 -1.690 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.580 8.089 -1.286 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.126 6.737 2.790 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.541 7.408 2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.033 8.248 1.854 1.00 0.00 H new ATOM 315 N ARG A 25 -9.006 7.189 -3.677 1.00 0.00 N ATOM 316 CA ARG A 25 -8.079 7.735 -4.661 1.00 0.00 C ATOM 317 C ARG A 25 -7.096 8.700 -4.004 1.00 0.00 C ATOM 318 O ARG A 25 -5.912 8.721 -4.342 1.00 0.00 O ATOM 319 CB ARG A 25 -8.847 8.452 -5.773 1.00 0.00 C ATOM 320 CG ARG A 25 -8.035 9.523 -6.481 1.00 0.00 C ATOM 321 CD ARG A 25 -8.859 10.239 -7.540 1.00 0.00 C ATOM 322 NE ARG A 25 -9.645 11.333 -6.975 1.00 0.00 N ATOM 323 CZ ARG A 25 -10.741 11.822 -7.545 1.00 0.00 C ATOM 324 NH1 ARG A 25 -11.178 11.316 -8.690 1.00 0.00 N ATOM 325 NH2 ARG A 25 -11.401 12.818 -6.970 1.00 0.00 N ATOM 0 H ARG A 25 -9.986 7.221 -3.958 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.516 6.907 -5.092 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.180 7.717 -6.506 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.742 8.907 -5.349 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.671 10.246 -5.752 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.159 9.070 -6.945 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.196 10.630 -8.312 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.526 9.526 -8.024 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.335 11.744 -6.094 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.673 10.550 -9.135 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.020 11.693 -9.126 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.067 13.210 -6.089 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.242 13.193 -7.409 1.00 0.00 H new ATOM 339 N SER A 26 -7.595 9.497 -3.065 1.00 0.00 N ATOM 340 CA SER A 26 -6.762 10.467 -2.364 1.00 0.00 C ATOM 341 C SER A 26 -5.679 9.766 -1.550 1.00 0.00 C ATOM 342 O SER A 26 -4.517 10.169 -1.564 1.00 0.00 O ATOM 343 CB SER A 26 -7.620 11.340 -1.447 1.00 0.00 C ATOM 344 OG SER A 26 -8.200 12.416 -2.164 1.00 0.00 O ATOM 0 H SER A 26 -8.572 9.490 -2.772 1.00 0.00 H new ATOM 0 HA SER A 26 -6.280 11.100 -3.109 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.406 10.735 -0.994 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.008 11.729 -0.633 1.00 0.00 H new ATOM 0 HG SER A 26 -8.745 12.958 -1.556 1.00 0.00 H new ATOM 350 N ASN A 27 -6.070 8.712 -0.841 1.00 0.00 N ATOM 351 CA ASN A 27 -5.134 7.953 -0.019 1.00 0.00 C ATOM 352 C ASN A 27 -3.972 7.433 -0.859 1.00 0.00 C ATOM 353 O ASN A 27 -2.853 7.281 -0.364 1.00 0.00 O ATOM 354 CB ASN A 27 -5.851 6.784 0.660 1.00 0.00 C ATOM 355 CG ASN A 27 -5.168 6.355 1.944 1.00 0.00 C ATOM 356 OD1 ASN A 27 -3.947 6.201 1.990 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.955 6.158 2.995 1.00 0.00 N ATOM 0 H ASN A 27 -7.029 8.364 -0.819 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.737 8.620 0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.880 7.069 0.877 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.892 5.938 -0.027 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.553 5.867 3.886 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.962 6.298 2.911 1.00 0.00 H new ATOM 364 N LEU A 28 -4.242 7.161 -2.130 1.00 0.00 N ATOM 365 CA LEU A 28 -3.219 6.659 -3.040 1.00 0.00 C ATOM 366 C LEU A 28 -2.346 7.796 -3.559 1.00 0.00 C ATOM 367 O LEU A 28 -1.181 7.590 -3.903 1.00 0.00 O ATOM 368 CB LEU A 28 -3.869 5.923 -4.214 1.00 0.00 C ATOM 369 CG LEU A 28 -2.978 5.687 -5.434 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.742 4.890 -5.047 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.754 4.972 -6.530 1.00 0.00 C ATOM 0 H LEU A 28 -5.162 7.280 -2.555 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.587 5.963 -2.488 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.227 4.957 -3.858 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.744 6.489 -4.532 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.655 6.655 -5.817 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.120 4.732 -5.928 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.175 5.440 -4.296 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.044 3.926 -4.639 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.105 4.812 -7.391 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.107 4.010 -6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.608 5.581 -6.828 1.00 0.00 H new ATOM 383 N ILE A 29 -2.915 8.996 -3.612 1.00 0.00 N ATOM 384 CA ILE A 29 -2.186 10.166 -4.086 1.00 0.00 C ATOM 385 C ILE A 29 -1.102 10.577 -3.096 1.00 0.00 C ATOM 386 O ILE A 29 0.038 10.839 -3.479 1.00 0.00 O ATOM 387 CB ILE A 29 -3.131 11.360 -4.320 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.025 11.100 -5.534 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.330 12.639 -4.510 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.244 11.995 -5.590 1.00 0.00 C ATOM 0 H ILE A 29 -3.878 9.183 -3.333 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.723 9.888 -5.033 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.767 11.479 -3.443 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.440 11.240 -6.443 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.349 10.059 -5.520 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.011 13.474 -4.674 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.731 12.829 -3.619 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.673 12.532 -5.373 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.831 11.755 -6.476 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.852 11.838 -4.699 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.928 13.037 -5.635 1.00 0.00 H new ATOM 402 N LYS A 30 -1.464 10.629 -1.818 1.00 0.00 N ATOM 403 CA LYS A 30 -0.523 11.005 -0.770 1.00 0.00 C ATOM 404 C LYS A 30 0.666 10.050 -0.738 1.00 0.00 C ATOM 405 O LYS A 30 1.809 10.470 -0.557 1.00 0.00 O ATOM 406 CB LYS A 30 -1.221 11.014 0.592 1.00 0.00 C ATOM 407 CG LYS A 30 -1.138 9.687 1.326 1.00 0.00 C ATOM 408 CD LYS A 30 -1.706 9.790 2.731 1.00 0.00 C ATOM 409 CE LYS A 30 -1.977 8.417 3.326 1.00 0.00 C ATOM 410 NZ LYS A 30 -2.666 8.508 4.643 1.00 0.00 N ATOM 0 H LYS A 30 -2.404 10.415 -1.483 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.155 12.007 -0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.777 11.792 1.213 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.269 11.277 0.452 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.683 8.926 0.767 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.099 9.362 1.376 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.007 10.332 3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.631 10.367 2.709 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.589 7.837 2.636 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.035 7.881 3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.832 7.551 5.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.071 9.040 5.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.576 8.997 4.525 1.00 0.00 H new ATOM 424 N HIS A 31 0.389 8.762 -0.917 1.00 0.00 N ATOM 425 CA HIS A 31 1.436 7.747 -0.911 1.00 0.00 C ATOM 426 C HIS A 31 2.542 8.101 -1.900 1.00 0.00 C ATOM 427 O HIS A 31 3.725 8.054 -1.564 1.00 0.00 O ATOM 428 CB HIS A 31 0.850 6.377 -1.254 1.00 0.00 C ATOM 429 CG HIS A 31 1.877 5.376 -1.686 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.730 4.744 -0.806 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.185 4.899 -2.915 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.519 3.922 -1.474 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.209 3.997 -2.756 1.00 0.00 N ATOM 0 H HIS A 31 -0.551 8.397 -1.068 1.00 0.00 H new ATOM 0 HA HIS A 31 1.865 7.710 0.090 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.321 5.989 -0.384 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.113 6.495 -2.049 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.749 4.889 0.204 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.714 5.176 -3.846 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.287 3.295 -1.045 1.00 0.00 H new ATOM 441 N GLN A 32 2.148 8.455 -3.119 1.00 0.00 N ATOM 442 CA GLN A 32 3.108 8.816 -4.157 1.00 0.00 C ATOM 443 C GLN A 32 4.282 9.590 -3.567 1.00 0.00 C ATOM 444 O GLN A 32 5.396 9.541 -4.088 1.00 0.00 O ATOM 445 CB GLN A 32 2.426 9.649 -5.243 1.00 0.00 C ATOM 446 CG GLN A 32 1.463 8.852 -6.107 1.00 0.00 C ATOM 447 CD GLN A 32 0.834 9.687 -7.205 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.138 10.871 -7.351 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.049 9.074 -7.984 1.00 0.00 N ATOM 0 H GLN A 32 1.172 8.500 -3.412 1.00 0.00 H new ATOM 0 HA GLN A 32 3.490 7.896 -4.600 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.885 10.470 -4.773 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.190 10.094 -5.881 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.993 8.011 -6.554 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.677 8.435 -5.478 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.271 8.091 -7.827 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.505 9.586 -8.739 1.00 0.00 H new ATOM 458 N LYS A 33 4.025 10.306 -2.477 1.00 0.00 N ATOM 459 CA LYS A 33 5.059 11.091 -1.815 1.00 0.00 C ATOM 460 C LYS A 33 6.239 10.210 -1.416 1.00 0.00 C ATOM 461 O LYS A 33 7.391 10.526 -1.715 1.00 0.00 O ATOM 462 CB LYS A 33 4.487 11.786 -0.577 1.00 0.00 C ATOM 463 CG LYS A 33 3.666 13.022 -0.899 1.00 0.00 C ATOM 464 CD LYS A 33 4.552 14.221 -1.191 1.00 0.00 C ATOM 465 CE LYS A 33 5.114 14.823 0.088 1.00 0.00 C ATOM 466 NZ LYS A 33 5.771 16.136 -0.159 1.00 0.00 N ATOM 0 H LYS A 33 3.108 10.358 -2.034 1.00 0.00 H new ATOM 0 HA LYS A 33 5.412 11.846 -2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.864 11.079 -0.029 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.307 12.067 0.083 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.028 12.822 -1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.008 13.251 -0.061 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.372 13.919 -1.843 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.979 14.976 -1.729 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.310 14.950 0.813 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.834 14.133 0.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.141 16.513 0.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.554 16.011 -0.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.077 16.802 -0.555 1.00 0.00 H new ATOM 480 N ILE A 34 5.944 9.104 -0.742 1.00 0.00 N ATOM 481 CA ILE A 34 6.981 8.176 -0.305 1.00 0.00 C ATOM 482 C ILE A 34 7.799 7.670 -1.488 1.00 0.00 C ATOM 483 O ILE A 34 8.918 7.183 -1.320 1.00 0.00 O ATOM 484 CB ILE A 34 6.380 6.971 0.442 1.00 0.00 C ATOM 485 CG1 ILE A 34 5.697 6.021 -0.544 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.394 7.442 1.501 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.604 4.920 -1.048 1.00 0.00 C ATOM 0 H ILE A 34 4.996 8.828 -0.486 1.00 0.00 H new ATOM 0 HA ILE A 34 7.631 8.727 0.375 1.00 0.00 H new ATOM 0 HB ILE A 34 7.186 6.431 0.939 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.828 5.573 -0.062 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.329 6.595 -1.394 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.978 6.579 2.020 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.908 8.083 2.217 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.589 8.002 1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.054 4.285 -1.742 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.461 5.360 -1.559 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.952 4.321 -0.206 1.00 0.00 H new ATOM 499 N HIS A 35 7.235 7.790 -2.686 1.00 0.00 N ATOM 500 CA HIS A 35 7.914 7.347 -3.898 1.00 0.00 C ATOM 501 C HIS A 35 8.830 8.441 -4.438 1.00 0.00 C ATOM 502 O HIS A 35 9.683 8.187 -5.290 1.00 0.00 O ATOM 503 CB HIS A 35 6.892 6.950 -4.964 1.00 0.00 C ATOM 504 CG HIS A 35 6.496 5.507 -4.906 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.313 4.485 -5.342 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.364 4.916 -4.458 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.699 3.328 -5.166 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.514 3.563 -4.631 1.00 0.00 N ATOM 0 H HIS A 35 6.310 8.190 -2.843 1.00 0.00 H new ATOM 0 HA HIS A 35 8.523 6.478 -3.647 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.001 7.568 -4.849 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.305 7.166 -5.950 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.502 5.416 -4.042 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.098 2.356 -5.417 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.823 2.854 -4.386 1.00 0.00 H new ATOM 516 N THR A 36 8.649 9.659 -3.938 1.00 0.00 N ATOM 517 CA THR A 36 9.458 10.792 -4.371 1.00 0.00 C ATOM 518 C THR A 36 10.482 11.174 -3.309 1.00 0.00 C ATOM 519 O THR A 36 11.322 12.047 -3.527 1.00 0.00 O ATOM 520 CB THR A 36 8.582 12.018 -4.689 1.00 0.00 C ATOM 521 OG1 THR A 36 7.903 12.455 -3.507 1.00 0.00 O ATOM 522 CG2 THR A 36 7.566 11.692 -5.773 1.00 0.00 C ATOM 0 H THR A 36 7.949 9.887 -3.232 1.00 0.00 H new ATOM 0 HA THR A 36 9.978 10.482 -5.277 1.00 0.00 H new ATOM 0 HB THR A 36 9.231 12.816 -5.051 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.842 11.712 -2.871 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.959 12.574 -5.980 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.087 11.389 -6.681 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.922 10.880 -5.436 1.00 0.00 H new