USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 180:sc= -1.6 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.331 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -6.56! C(o=-10!,f=-13!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.93 X(o=-10,f=-11) USER MOD Set 2.1: A 13 SER OG : rot 35:sc= 0.433 USER MOD Set 2.2: A 25 SER OG : rot 180:sc= 0.00502 USER MOD Single : A 16 GLN : amide:sc= -1.19 K(o=-1.2,f=-5.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -4.77! C(o=-4.8!,f=-5.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.014 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -5.094 2.586 2.223 1.00 0.00 N ATOM 137 CA SER A 13 -3.769 2.001 2.055 1.00 0.00 C ATOM 138 C SER A 13 -3.790 0.509 2.374 1.00 0.00 C ATOM 139 O SER A 13 -3.451 0.096 3.482 1.00 0.00 O ATOM 140 CB SER A 13 -2.756 2.712 2.954 1.00 0.00 C ATOM 141 OG SER A 13 -3.040 4.097 3.046 1.00 0.00 O ATOM 0 HA SER A 13 -3.472 2.129 1.014 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.773 2.267 3.949 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.751 2.569 2.558 1.00 0.00 H new ATOM 0 HG SER A 13 -4.010 4.233 3.034 1.00 0.00 H new ATOM 147 N GLU A 14 -4.190 -0.294 1.393 1.00 0.00 N ATOM 148 CA GLU A 14 -4.257 -1.740 1.569 1.00 0.00 C ATOM 149 C GLU A 14 -3.120 -2.432 0.822 1.00 0.00 C ATOM 150 O GLU A 14 -2.740 -2.019 -0.274 1.00 0.00 O ATOM 151 CB GLU A 14 -5.603 -2.275 1.078 1.00 0.00 C ATOM 152 CG GLU A 14 -5.617 -3.778 0.855 1.00 0.00 C ATOM 153 CD GLU A 14 -6.884 -4.255 0.173 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.242 -3.687 -0.879 1.00 0.00 O ATOM 155 OE2 GLU A 14 -7.517 -5.198 0.693 1.00 0.00 O ATOM 0 H GLU A 14 -4.472 0.032 0.469 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.155 -1.955 2.633 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.374 -2.017 1.804 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.864 -1.776 0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.755 -4.060 0.250 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.512 -4.285 1.814 1.00 0.00 H new ATOM 162 N CYS A 15 -2.579 -3.486 1.425 1.00 0.00 N ATOM 163 CA CYS A 15 -1.485 -4.235 0.819 1.00 0.00 C ATOM 164 C CYS A 15 -2.013 -5.235 -0.206 1.00 0.00 C ATOM 165 O CYS A 15 -2.649 -6.226 0.150 1.00 0.00 O ATOM 166 CB CYS A 15 -0.684 -4.968 1.897 1.00 0.00 C ATOM 167 SG CYS A 15 0.927 -5.599 1.326 1.00 0.00 S ATOM 0 H CYS A 15 -2.881 -3.840 2.333 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.832 -3.528 0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.521 -4.292 2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.277 -5.802 2.271 1.00 0.00 H new ATOM 0 HG CYS A 15 1.533 -6.195 2.310 1.00 0.00 H new ATOM 172 N GLN A 16 -1.742 -4.967 -1.479 1.00 0.00 N ATOM 173 CA GLN A 16 -2.190 -5.842 -2.556 1.00 0.00 C ATOM 174 C GLN A 16 -1.437 -7.168 -2.528 1.00 0.00 C ATOM 175 O GLN A 16 -1.861 -8.146 -3.142 1.00 0.00 O ATOM 176 CB GLN A 16 -1.995 -5.160 -3.911 1.00 0.00 C ATOM 177 CG GLN A 16 -0.554 -4.766 -4.192 1.00 0.00 C ATOM 178 CD GLN A 16 0.226 -5.863 -4.888 1.00 0.00 C ATOM 179 OE1 GLN A 16 1.152 -6.441 -4.318 1.00 0.00 O ATOM 180 NE2 GLN A 16 -0.144 -6.156 -6.130 1.00 0.00 N ATOM 0 H GLN A 16 -1.215 -4.151 -1.790 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.251 -6.044 -2.409 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.340 -5.830 -4.699 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.621 -4.269 -3.953 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.541 -3.868 -4.810 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.061 -4.514 -3.253 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.917 -5.652 -6.564 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.345 -6.885 -6.649 1.00 0.00 H new ATOM 189 N GLU A 17 -0.317 -7.192 -1.812 1.00 0.00 N ATOM 190 CA GLU A 17 0.495 -8.398 -1.705 1.00 0.00 C ATOM 191 C GLU A 17 -0.235 -9.478 -0.913 1.00 0.00 C ATOM 192 O GLU A 17 -0.250 -10.647 -1.301 1.00 0.00 O ATOM 193 CB GLU A 17 1.836 -8.080 -1.039 1.00 0.00 C ATOM 194 CG GLU A 17 2.671 -7.068 -1.805 1.00 0.00 C ATOM 195 CD GLU A 17 3.757 -6.443 -0.952 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.440 -5.525 -0.167 1.00 0.00 O ATOM 197 OE2 GLU A 17 4.924 -6.872 -1.069 1.00 0.00 O ATOM 0 H GLU A 17 0.048 -6.390 -1.298 1.00 0.00 H new ATOM 0 HA GLU A 17 0.677 -8.772 -2.712 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.652 -7.700 -0.034 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.407 -9.002 -0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.127 -7.556 -2.666 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.020 -6.283 -2.191 1.00 0.00 H new ATOM 204 N CYS A 18 -0.841 -9.079 0.201 1.00 0.00 N ATOM 205 CA CYS A 18 -1.573 -10.011 1.050 1.00 0.00 C ATOM 206 C CYS A 18 -3.030 -9.582 1.197 1.00 0.00 C ATOM 207 O CYS A 18 -3.938 -10.412 1.164 1.00 0.00 O ATOM 208 CB CYS A 18 -0.915 -10.102 2.428 1.00 0.00 C ATOM 209 SG CYS A 18 -0.743 -8.500 3.278 1.00 0.00 S ATOM 0 H CYS A 18 -0.839 -8.116 0.536 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.547 -10.993 0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.502 -10.773 3.055 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.072 -10.551 2.318 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.165 -7.648 2.485 1.00 0.00 H new ATOM 214 N GLY A 19 -3.245 -8.280 1.360 1.00 0.00 N ATOM 215 CA GLY A 19 -4.593 -7.764 1.509 1.00 0.00 C ATOM 216 C GLY A 19 -4.844 -7.189 2.889 1.00 0.00 C ATOM 217 O GLY A 19 -5.905 -7.401 3.476 1.00 0.00 O ATOM 0 H GLY A 19 -2.510 -7.574 1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.768 -6.992 0.760 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.308 -8.564 1.316 1.00 0.00 H new ATOM 221 N LYS A 20 -3.864 -6.459 3.411 1.00 0.00 N ATOM 222 CA LYS A 20 -3.981 -5.850 4.731 1.00 0.00 C ATOM 223 C LYS A 20 -4.294 -4.362 4.618 1.00 0.00 C ATOM 224 O LYS A 20 -3.478 -3.582 4.127 1.00 0.00 O ATOM 225 CB LYS A 20 -2.689 -6.052 5.525 1.00 0.00 C ATOM 226 CG LYS A 20 -2.904 -6.133 7.026 1.00 0.00 C ATOM 227 CD LYS A 20 -1.839 -6.985 7.696 1.00 0.00 C ATOM 228 CE LYS A 20 -1.719 -6.663 9.178 1.00 0.00 C ATOM 229 NZ LYS A 20 -0.633 -7.447 9.830 1.00 0.00 N ATOM 0 H LYS A 20 -2.979 -6.275 2.939 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.803 -6.337 5.257 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.204 -6.967 5.186 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.007 -5.230 5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.889 -5.130 7.451 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.889 -6.552 7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.083 -8.040 7.570 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.879 -6.820 7.208 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.524 -5.598 9.304 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.667 -6.874 9.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.583 -7.199 10.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.832 -8.463 9.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.276 -7.227 9.374 1.00 0.00 H new ATOM 243 N ILE A 21 -5.480 -3.975 5.076 1.00 0.00 N ATOM 244 CA ILE A 21 -5.898 -2.579 5.029 1.00 0.00 C ATOM 245 C ILE A 21 -5.204 -1.760 6.111 1.00 0.00 C ATOM 246 O ILE A 21 -5.044 -2.216 7.244 1.00 0.00 O ATOM 247 CB ILE A 21 -7.423 -2.443 5.196 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.150 -3.192 4.078 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.826 -0.975 5.207 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.281 -4.677 4.332 1.00 0.00 C ATOM 0 H ILE A 21 -6.168 -4.608 5.484 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.612 -2.197 4.049 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.710 -2.886 6.150 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.144 -2.764 3.952 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.615 -3.038 3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.907 -0.895 5.326 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.332 -0.468 6.036 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.529 -0.509 4.267 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.806 -5.144 3.499 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.289 -5.119 4.428 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.842 -4.841 5.252 1.00 0.00 H new ATOM 262 N PHE A 22 -4.794 -0.547 5.756 1.00 0.00 N ATOM 263 CA PHE A 22 -4.117 0.338 6.698 1.00 0.00 C ATOM 264 C PHE A 22 -4.698 1.747 6.633 1.00 0.00 C ATOM 265 O PHE A 22 -4.928 2.287 5.551 1.00 0.00 O ATOM 266 CB PHE A 22 -2.617 0.379 6.403 1.00 0.00 C ATOM 267 CG PHE A 22 -1.937 -0.950 6.570 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.551 -1.393 7.825 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.683 -1.756 5.472 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.926 -2.616 7.983 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.058 -2.980 5.623 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.678 -3.410 6.880 1.00 0.00 C ATOM 0 H PHE A 22 -4.918 -0.154 4.823 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.272 -0.054 7.703 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.465 0.730 5.382 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.144 1.106 7.064 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.741 -0.775 8.690 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.977 -1.424 4.487 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.632 -2.950 8.967 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.867 -3.599 4.759 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.188 -4.365 7.000 1.00 0.00 H new ATOM 282 N ARG A 23 -4.933 2.338 7.800 1.00 0.00 N ATOM 283 CA ARG A 23 -5.489 3.684 7.878 1.00 0.00 C ATOM 284 C ARG A 23 -4.722 4.641 6.970 1.00 0.00 C ATOM 285 O ARG A 23 -5.240 5.093 5.948 1.00 0.00 O ATOM 286 CB ARG A 23 -5.451 4.192 9.320 1.00 0.00 C ATOM 287 CG ARG A 23 -6.457 5.296 9.603 1.00 0.00 C ATOM 288 CD ARG A 23 -7.876 4.752 9.673 1.00 0.00 C ATOM 289 NE ARG A 23 -8.862 5.816 9.844 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.051 6.465 10.988 1.00 0.00 C ATOM 291 NH1 ARG A 23 -8.326 6.161 12.055 1.00 0.00 N ATOM 292 NH2 ARG A 23 -9.968 7.421 11.065 1.00 0.00 N ATOM 0 H ARG A 23 -4.747 1.906 8.705 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.525 3.643 7.542 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.640 3.358 9.995 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.449 4.560 9.541 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.207 5.785 10.544 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.395 6.055 8.823 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.097 4.196 8.762 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.954 4.049 10.502 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.437 6.075 9.042 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.620 5.427 12.000 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.474 6.661 12.931 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.528 7.658 10.246 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.113 7.919 11.943 1.00 0.00 H new ATOM 306 N HIS A 24 -3.486 4.947 7.350 1.00 0.00 N ATOM 307 CA HIS A 24 -2.648 5.851 6.570 1.00 0.00 C ATOM 308 C HIS A 24 -1.475 5.101 5.945 1.00 0.00 C ATOM 309 O HIS A 24 -0.955 4.148 6.525 1.00 0.00 O ATOM 310 CB HIS A 24 -2.129 6.988 7.451 1.00 0.00 C ATOM 311 CG HIS A 24 -1.787 6.557 8.844 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.497 6.292 9.255 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.575 6.346 9.925 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.507 5.936 10.527 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.755 5.961 10.957 1.00 0.00 N ATOM 0 H HIS A 24 -3.042 4.583 8.193 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.257 6.271 5.769 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.244 7.422 6.986 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.883 7.774 7.497 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.648 6.459 9.967 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.359 5.670 11.115 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.061 5.731 11.903 1.00 0.00 H new ATOM 323 N SER A 25 -1.066 5.537 4.758 1.00 0.00 N ATOM 324 CA SER A 25 0.042 4.904 4.051 1.00 0.00 C ATOM 325 C SER A 25 1.110 4.428 5.031 1.00 0.00 C ATOM 326 O SER A 25 1.493 3.258 5.029 1.00 0.00 O ATOM 327 CB SER A 25 0.656 5.878 3.044 1.00 0.00 C ATOM 328 OG SER A 25 -0.340 6.445 2.210 1.00 0.00 O ATOM 0 H SER A 25 -1.485 6.326 4.265 1.00 0.00 H new ATOM 0 HA SER A 25 -0.348 4.038 3.516 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.184 6.670 3.575 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.393 5.357 2.433 1.00 0.00 H new ATOM 0 HG SER A 25 0.078 7.065 1.577 1.00 0.00 H new ATOM 334 N SER A 26 1.587 5.344 5.868 1.00 0.00 N ATOM 335 CA SER A 26 2.613 5.020 6.852 1.00 0.00 C ATOM 336 C SER A 26 2.435 3.598 7.375 1.00 0.00 C ATOM 337 O SER A 26 3.282 2.732 7.153 1.00 0.00 O ATOM 338 CB SER A 26 2.567 6.013 8.015 1.00 0.00 C ATOM 339 OG SER A 26 2.524 7.349 7.544 1.00 0.00 O ATOM 0 H SER A 26 1.279 6.316 5.884 1.00 0.00 H new ATOM 0 HA SER A 26 3.585 5.090 6.363 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.691 5.814 8.633 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.443 5.876 8.649 1.00 0.00 H new ATOM 0 HG SER A 26 2.493 7.964 8.307 1.00 0.00 H new ATOM 345 N LEU A 27 1.328 3.365 8.071 1.00 0.00 N ATOM 346 CA LEU A 27 1.037 2.048 8.628 1.00 0.00 C ATOM 347 C LEU A 27 1.370 0.948 7.625 1.00 0.00 C ATOM 348 O LEU A 27 1.945 -0.080 7.983 1.00 0.00 O ATOM 349 CB LEU A 27 -0.436 1.958 9.032 1.00 0.00 C ATOM 350 CG LEU A 27 -0.801 2.578 10.381 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.311 2.670 10.535 1.00 0.00 C ATOM 352 CD2 LEU A 27 -0.195 1.770 11.520 1.00 0.00 C ATOM 0 H LEU A 27 0.617 4.071 8.263 1.00 0.00 H new ATOM 0 HA LEU A 27 1.659 1.908 9.512 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.034 2.441 8.259 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.724 0.907 9.048 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.391 3.587 10.419 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.552 3.114 11.501 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.721 3.291 9.738 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.744 1.672 10.476 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.465 2.225 12.473 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.576 0.749 11.485 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.890 1.756 11.419 1.00 0.00 H new ATOM 364 N LEU A 28 1.006 1.172 6.367 1.00 0.00 N ATOM 365 CA LEU A 28 1.267 0.201 5.310 1.00 0.00 C ATOM 366 C LEU A 28 2.754 0.150 4.974 1.00 0.00 C ATOM 367 O LEU A 28 3.289 -0.908 4.641 1.00 0.00 O ATOM 368 CB LEU A 28 0.461 0.550 4.058 1.00 0.00 C ATOM 369 CG LEU A 28 0.904 -0.131 2.763 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.613 -1.623 2.817 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.217 0.505 1.564 1.00 0.00 C ATOM 0 H LEU A 28 0.529 2.018 6.054 1.00 0.00 H new ATOM 0 HA LEU A 28 0.960 -0.781 5.669 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.583 0.296 4.240 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.505 1.629 3.911 1.00 0.00 H new ATOM 0 HG LEU A 28 1.980 0.004 2.654 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.935 -2.090 1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.152 -2.069 3.653 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.457 -1.780 2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.544 0.008 0.651 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.863 0.401 1.666 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.477 1.562 1.514 1.00 0.00 H new ATOM 383 N ILE A 29 3.416 1.298 5.064 1.00 0.00 N ATOM 384 CA ILE A 29 4.841 1.384 4.772 1.00 0.00 C ATOM 385 C ILE A 29 5.643 0.450 5.672 1.00 0.00 C ATOM 386 O ILE A 29 6.562 -0.230 5.216 1.00 0.00 O ATOM 387 CB ILE A 29 5.366 2.821 4.943 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.611 3.777 4.018 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.861 2.876 4.664 1.00 0.00 C ATOM 390 CD1 ILE A 29 5.002 5.227 4.198 1.00 0.00 C ATOM 0 H ILE A 29 2.988 2.182 5.337 1.00 0.00 H new ATOM 0 HA ILE A 29 4.969 1.082 3.733 1.00 0.00 H new ATOM 0 HB ILE A 29 5.197 3.133 5.974 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.791 3.486 2.983 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.541 3.673 4.197 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.217 3.899 4.789 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.385 2.221 5.360 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.053 2.547 3.643 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.427 5.847 3.510 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.796 5.535 5.223 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.066 5.345 3.991 1.00 0.00 H new ATOM 402 N GLU A 30 5.288 0.423 6.953 1.00 0.00 N ATOM 403 CA GLU A 30 5.975 -0.429 7.917 1.00 0.00 C ATOM 404 C GLU A 30 5.644 -1.899 7.678 1.00 0.00 C ATOM 405 O GLU A 30 6.481 -2.777 7.887 1.00 0.00 O ATOM 406 CB GLU A 30 5.590 -0.034 9.345 1.00 0.00 C ATOM 407 CG GLU A 30 6.252 1.248 9.821 1.00 0.00 C ATOM 408 CD GLU A 30 7.765 1.190 9.738 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.321 0.075 9.820 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.392 2.259 9.590 1.00 0.00 O ATOM 0 H GLU A 30 4.530 0.980 7.347 1.00 0.00 H new ATOM 0 HA GLU A 30 7.048 -0.290 7.785 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.508 0.083 9.401 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.858 -0.845 10.022 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.891 2.083 9.221 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.956 1.444 10.851 1.00 0.00 H new ATOM 417 N HIS A 31 4.417 -2.159 7.238 1.00 0.00 N ATOM 418 CA HIS A 31 3.974 -3.523 6.970 1.00 0.00 C ATOM 419 C HIS A 31 4.696 -4.100 5.756 1.00 0.00 C ATOM 420 O HIS A 31 5.229 -5.208 5.809 1.00 0.00 O ATOM 421 CB HIS A 31 2.462 -3.555 6.743 1.00 0.00 C ATOM 422 CG HIS A 31 1.993 -4.774 6.009 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.566 -5.919 6.648 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.884 -5.022 4.683 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.216 -6.819 5.747 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.399 -6.299 4.546 1.00 0.00 N ATOM 0 H HIS A 31 3.712 -1.444 7.060 1.00 0.00 H new ATOM 0 HA HIS A 31 4.216 -4.135 7.839 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.957 -3.505 7.708 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.168 -2.668 6.182 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.527 -6.050 7.659 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.132 -4.342 3.882 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.844 -7.811 5.956 1.00 0.00 H new ATOM 434 N GLN A 32 4.708 -3.341 4.665 1.00 0.00 N ATOM 435 CA GLN A 32 5.363 -3.778 3.438 1.00 0.00 C ATOM 436 C GLN A 32 6.760 -4.317 3.729 1.00 0.00 C ATOM 437 O GLN A 32 7.158 -5.354 3.200 1.00 0.00 O ATOM 438 CB GLN A 32 5.446 -2.622 2.440 1.00 0.00 C ATOM 439 CG GLN A 32 4.102 -2.230 1.849 1.00 0.00 C ATOM 440 CD GLN A 32 4.232 -1.242 0.707 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.172 -0.448 0.661 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.287 -1.286 -0.225 1.00 0.00 N ATOM 0 H GLN A 32 4.272 -2.421 4.606 1.00 0.00 H new ATOM 0 HA GLN A 32 4.767 -4.581 3.004 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.882 -1.755 2.937 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.122 -2.899 1.631 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.591 -3.125 1.494 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.479 -1.796 2.631 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.525 -1.960 -0.148 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.323 -0.646 -1.018 1.00 0.00 H new ATOM 451 N ALA A 33 7.499 -3.605 4.573 1.00 0.00 N ATOM 452 CA ALA A 33 8.851 -4.012 4.936 1.00 0.00 C ATOM 453 C ALA A 33 8.914 -5.508 5.226 1.00 0.00 C ATOM 454 O ALA A 33 9.921 -6.162 4.950 1.00 0.00 O ATOM 455 CB ALA A 33 9.336 -3.218 6.140 1.00 0.00 C ATOM 0 H ALA A 33 7.184 -2.743 5.018 1.00 0.00 H new ATOM 0 HA ALA A 33 9.506 -3.804 4.090 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.347 -3.532 6.400 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.337 -2.155 5.898 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.672 -3.397 6.985 1.00 0.00 H new ATOM 461 N LEU A 34 7.835 -6.044 5.784 1.00 0.00 N ATOM 462 CA LEU A 34 7.768 -7.464 6.112 1.00 0.00 C ATOM 463 C LEU A 34 7.939 -8.320 4.862 1.00 0.00 C ATOM 464 O LEU A 34 8.624 -9.343 4.886 1.00 0.00 O ATOM 465 CB LEU A 34 6.435 -7.789 6.789 1.00 0.00 C ATOM 466 CG LEU A 34 5.266 -8.102 5.853 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.358 -9.532 5.345 1.00 0.00 C ATOM 468 CD2 LEU A 34 3.940 -7.870 6.561 1.00 0.00 C ATOM 0 H LEU A 34 6.994 -5.517 6.019 1.00 0.00 H new ATOM 0 HA LEU A 34 8.582 -7.692 6.800 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.584 -8.643 7.449 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.154 -6.945 7.418 1.00 0.00 H new ATOM 0 HG LEU A 34 5.320 -7.430 4.997 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.518 -9.737 4.681 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.293 -9.665 4.800 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.329 -10.221 6.189 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.119 -8.097 5.880 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.876 -8.518 7.435 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.873 -6.828 6.875 1.00 0.00 H new ATOM 480 N HIS A 35 7.313 -7.895 3.769 1.00 0.00 N ATOM 481 CA HIS A 35 7.398 -8.621 2.507 1.00 0.00 C ATOM 482 C HIS A 35 8.811 -8.552 1.935 1.00 0.00 C ATOM 483 O HIS A 35 9.435 -9.579 1.673 1.00 0.00 O ATOM 484 CB HIS A 35 6.398 -8.054 1.499 1.00 0.00 C ATOM 485 CG HIS A 35 4.970 -8.351 1.840 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.508 -9.623 2.106 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.900 -7.531 1.960 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.216 -9.573 2.372 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.822 -8.315 2.291 1.00 0.00 N ATOM 0 H HIS A 35 6.741 -7.051 3.732 1.00 0.00 H new ATOM 0 HA HIS A 35 7.154 -9.666 2.700 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.531 -6.974 1.436 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.619 -8.460 0.512 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.076 -10.470 2.098 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.895 -6.460 1.821 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.588 -10.417 2.615 1.00 0.00 H new