USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 25:sc= -1.04 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -2.03 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.31 K(o=-6.3,f=-9.9!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -1.69 K(o=-6.3,f=-12!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.202 K(o=-6.3,f=-9.8) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -160:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.34! C(o=-2.3!,f=-2.9!) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= -0.0318 (180deg=-0.231) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.320 11.868 -4.130 1.00 0.00 N ATOM 139 CA PHE A 13 3.961 10.571 -4.316 1.00 0.00 C ATOM 140 C PHE A 13 3.385 9.537 -3.353 1.00 0.00 C ATOM 141 O PHE A 13 3.363 9.746 -2.140 1.00 0.00 O ATOM 142 CB PHE A 13 5.472 10.692 -4.108 1.00 0.00 C ATOM 143 CG PHE A 13 6.149 11.569 -5.122 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.387 11.108 -6.407 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.547 12.854 -4.791 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.010 11.913 -7.342 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.170 13.664 -5.722 1.00 0.00 C ATOM 148 CZ PHE A 13 7.401 13.193 -7.000 1.00 0.00 C ATOM 0 HA PHE A 13 3.766 10.240 -5.336 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.663 11.089 -3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.916 9.697 -4.145 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.082 10.109 -6.681 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.368 13.227 -3.793 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.191 11.541 -8.340 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.476 14.664 -5.451 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.886 13.824 -7.730 1.00 0.00 H new ATOM 158 N LYS A 14 2.919 8.421 -3.903 1.00 0.00 N ATOM 159 CA LYS A 14 2.343 7.353 -3.095 1.00 0.00 C ATOM 160 C LYS A 14 2.857 5.990 -3.549 1.00 0.00 C ATOM 161 O LYS A 14 2.974 5.726 -4.746 1.00 0.00 O ATOM 162 CB LYS A 14 0.815 7.387 -3.182 1.00 0.00 C ATOM 163 CG LYS A 14 0.215 8.731 -2.806 1.00 0.00 C ATOM 164 CD LYS A 14 -1.261 8.607 -2.465 1.00 0.00 C ATOM 165 CE LYS A 14 -1.469 8.307 -0.989 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.764 7.614 -0.741 1.00 0.00 N ATOM 0 H LYS A 14 2.929 8.233 -4.905 1.00 0.00 H new ATOM 0 HA LYS A 14 2.646 7.511 -2.060 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.511 7.134 -4.198 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.405 6.619 -2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.753 9.145 -1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.341 9.431 -3.632 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.774 9.533 -2.725 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.709 7.815 -3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.650 7.687 -0.625 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.440 9.237 -0.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.868 7.427 0.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.548 8.216 -1.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.781 6.714 -1.262 1.00 0.00 H new ATOM 180 N CYS A 15 3.162 5.127 -2.585 1.00 0.00 N ATOM 181 CA CYS A 15 3.663 3.791 -2.884 1.00 0.00 C ATOM 182 C CYS A 15 2.582 2.940 -3.544 1.00 0.00 C ATOM 183 O CYS A 15 1.491 2.772 -3.000 1.00 0.00 O ATOM 184 CB CYS A 15 4.155 3.110 -1.606 1.00 0.00 C ATOM 185 SG CYS A 15 5.068 1.560 -1.893 1.00 0.00 S ATOM 0 H CYS A 15 3.071 5.330 -1.590 1.00 0.00 H new ATOM 0 HA CYS A 15 4.497 3.890 -3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.798 3.802 -1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.298 2.901 -0.965 1.00 0.00 H new ATOM 0 HG CYS A 15 5.579 1.573 -3.088 1.00 0.00 H new ATOM 190 N VAL A 16 2.894 2.405 -4.720 1.00 0.00 N ATOM 191 CA VAL A 16 1.951 1.570 -5.455 1.00 0.00 C ATOM 192 C VAL A 16 1.850 0.181 -4.836 1.00 0.00 C ATOM 193 O VAL A 16 1.069 -0.655 -5.289 1.00 0.00 O ATOM 194 CB VAL A 16 2.356 1.434 -6.934 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.532 0.481 -7.080 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.173 0.965 -7.769 1.00 0.00 C ATOM 0 H VAL A 16 3.793 2.535 -5.184 1.00 0.00 H new ATOM 0 HA VAL A 16 0.980 2.062 -5.397 1.00 0.00 H new ATOM 0 HB VAL A 16 2.665 2.413 -7.300 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.804 0.397 -8.132 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.382 0.863 -6.515 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.254 -0.501 -6.698 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.477 0.874 -8.812 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.832 -0.004 -7.405 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.362 1.689 -7.689 1.00 0.00 H new ATOM 206 N GLU A 17 2.646 -0.059 -3.799 1.00 0.00 N ATOM 207 CA GLU A 17 2.646 -1.348 -3.118 1.00 0.00 C ATOM 208 C GLU A 17 1.751 -1.312 -1.883 1.00 0.00 C ATOM 209 O GLU A 17 1.085 -2.295 -1.556 1.00 0.00 O ATOM 210 CB GLU A 17 4.071 -1.739 -2.718 1.00 0.00 C ATOM 211 CG GLU A 17 5.050 -1.745 -3.880 1.00 0.00 C ATOM 212 CD GLU A 17 6.154 -2.770 -3.708 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.840 -3.928 -3.364 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.332 -2.413 -3.917 1.00 0.00 O ATOM 0 H GLU A 17 3.299 0.622 -3.412 1.00 0.00 H new ATOM 0 HA GLU A 17 2.252 -2.094 -3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.429 -1.046 -1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.053 -2.730 -2.264 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.510 -1.950 -4.804 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.492 -0.754 -3.983 1.00 0.00 H new ATOM 221 N CYS A 18 1.741 -0.172 -1.201 1.00 0.00 N ATOM 222 CA CYS A 18 0.930 -0.006 -0.001 1.00 0.00 C ATOM 223 C CYS A 18 0.050 1.237 -0.107 1.00 0.00 C ATOM 224 O CYS A 18 -1.099 1.236 0.333 1.00 0.00 O ATOM 225 CB CYS A 18 1.825 0.094 1.236 1.00 0.00 C ATOM 226 SG CYS A 18 3.061 1.429 1.153 1.00 0.00 S ATOM 0 H CYS A 18 2.286 0.651 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 18 0.285 -0.880 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.198 0.248 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.341 -0.856 1.376 1.00 0.00 H new ATOM 0 HG CYS A 18 3.827 1.247 0.118 1.00 0.00 H new ATOM 231 N GLY A 19 0.599 2.295 -0.695 1.00 0.00 N ATOM 232 CA GLY A 19 -0.150 3.529 -0.849 1.00 0.00 C ATOM 233 C GLY A 19 0.244 4.578 0.173 1.00 0.00 C ATOM 234 O GLY A 19 -0.587 5.375 0.607 1.00 0.00 O ATOM 0 H GLY A 19 1.548 2.320 -1.067 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.010 3.925 -1.852 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.215 3.318 -0.756 1.00 0.00 H new ATOM 238 N LYS A 20 1.516 4.576 0.559 1.00 0.00 N ATOM 239 CA LYS A 20 2.020 5.534 1.537 1.00 0.00 C ATOM 240 C LYS A 20 2.047 6.943 0.954 1.00 0.00 C ATOM 241 O LYS A 20 1.588 7.172 -0.165 1.00 0.00 O ATOM 242 CB LYS A 20 3.423 5.133 1.996 1.00 0.00 C ATOM 243 CG LYS A 20 3.432 4.283 3.255 1.00 0.00 C ATOM 244 CD LYS A 20 4.702 4.493 4.062 1.00 0.00 C ATOM 245 CE LYS A 20 4.965 3.327 5.002 1.00 0.00 C ATOM 246 NZ LYS A 20 4.104 3.389 6.216 1.00 0.00 N ATOM 0 H LYS A 20 2.216 3.922 0.210 1.00 0.00 H new ATOM 0 HA LYS A 20 1.348 5.528 2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.915 4.584 1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.010 6.034 2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.565 4.531 3.868 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.341 3.231 2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.548 4.614 3.386 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.620 5.415 4.638 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.785 2.389 4.477 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.014 3.330 5.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.313 2.577 6.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.294 4.272 6.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.103 3.361 5.934 1.00 0.00 H new ATOM 260 N GLY A 21 2.589 7.885 1.720 1.00 0.00 N ATOM 261 CA GLY A 21 2.667 9.260 1.262 1.00 0.00 C ATOM 262 C GLY A 21 4.022 9.885 1.531 1.00 0.00 C ATOM 263 O GLY A 21 4.418 10.053 2.684 1.00 0.00 O ATOM 0 H GLY A 21 2.975 7.720 2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.460 9.296 0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.894 9.849 1.756 1.00 0.00 H new ATOM 267 N PHE A 22 4.736 10.229 0.464 1.00 0.00 N ATOM 268 CA PHE A 22 6.055 10.836 0.591 1.00 0.00 C ATOM 269 C PHE A 22 6.062 12.248 0.011 1.00 0.00 C ATOM 270 O PHE A 22 5.033 12.749 -0.442 1.00 0.00 O ATOM 271 CB PHE A 22 7.105 9.977 -0.117 1.00 0.00 C ATOM 272 CG PHE A 22 7.160 8.563 0.385 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.132 7.676 0.111 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.240 8.120 1.132 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.179 6.373 0.571 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.293 6.819 1.594 1.00 0.00 C ATOM 277 CZ PHE A 22 7.261 5.945 1.315 1.00 0.00 C ATOM 0 H PHE A 22 4.423 10.098 -0.498 1.00 0.00 H new ATOM 0 HA PHE A 22 6.299 10.896 1.652 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.893 9.967 -1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.085 10.437 0.009 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.283 8.006 -0.469 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.049 8.799 1.355 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.371 5.691 0.349 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.141 6.486 2.173 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.300 4.929 1.678 1.00 0.00 H new ATOM 287 N SER A 23 7.230 12.883 0.030 1.00 0.00 N ATOM 288 CA SER A 23 7.371 14.238 -0.489 1.00 0.00 C ATOM 289 C SER A 23 7.998 14.225 -1.880 1.00 0.00 C ATOM 290 O SER A 23 7.623 15.012 -2.749 1.00 0.00 O ATOM 291 CB SER A 23 8.223 15.084 0.459 1.00 0.00 C ATOM 292 OG SER A 23 9.456 14.446 0.742 1.00 0.00 O ATOM 0 H SER A 23 8.092 12.481 0.399 1.00 0.00 H new ATOM 0 HA SER A 23 6.376 14.678 -0.562 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.409 16.061 0.012 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.678 15.257 1.387 1.00 0.00 H new ATOM 0 HG SER A 23 9.837 14.820 1.564 1.00 0.00 H new ATOM 298 N ARG A 24 8.955 13.325 -2.082 1.00 0.00 N ATOM 299 CA ARG A 24 9.635 13.209 -3.366 1.00 0.00 C ATOM 300 C ARG A 24 9.768 11.747 -3.781 1.00 0.00 C ATOM 301 O ARG A 24 9.938 10.865 -2.939 1.00 0.00 O ATOM 302 CB ARG A 24 11.019 13.857 -3.294 1.00 0.00 C ATOM 303 CG ARG A 24 11.877 13.337 -2.152 1.00 0.00 C ATOM 304 CD ARG A 24 12.972 14.325 -1.782 1.00 0.00 C ATOM 305 NE ARG A 24 12.531 15.276 -0.765 1.00 0.00 N ATOM 306 CZ ARG A 24 12.575 15.030 0.539 1.00 0.00 C ATOM 307 NH1 ARG A 24 13.039 13.869 0.983 1.00 0.00 N ATOM 308 NH2 ARG A 24 12.156 15.945 1.403 1.00 0.00 N ATOM 0 H ARG A 24 9.277 12.666 -1.373 1.00 0.00 H new ATOM 0 HA ARG A 24 9.036 13.728 -4.114 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.540 13.686 -4.236 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.901 14.935 -3.186 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.249 13.146 -1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.325 12.385 -2.437 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.843 13.781 -1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.287 14.868 -2.673 1.00 0.00 H new ATOM 0 HE ARG A 24 12.169 16.179 -1.073 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.363 13.163 0.322 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.072 13.683 1.985 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.799 16.839 1.066 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.190 15.754 2.404 1.00 0.00 H new ATOM 322 N ARG A 25 9.688 11.497 -5.084 1.00 0.00 N ATOM 323 CA ARG A 25 9.796 10.142 -5.610 1.00 0.00 C ATOM 324 C ARG A 25 11.014 9.429 -5.030 1.00 0.00 C ATOM 325 O ARG A 25 11.022 8.206 -4.890 1.00 0.00 O ATOM 326 CB ARG A 25 9.889 10.171 -7.137 1.00 0.00 C ATOM 327 CG ARG A 25 11.266 10.552 -7.656 1.00 0.00 C ATOM 328 CD ARG A 25 11.387 12.054 -7.863 1.00 0.00 C ATOM 329 NE ARG A 25 10.927 12.463 -9.187 1.00 0.00 N ATOM 330 CZ ARG A 25 10.653 13.721 -9.513 1.00 0.00 C ATOM 331 NH1 ARG A 25 10.793 14.688 -8.616 1.00 0.00 N ATOM 332 NH2 ARG A 25 10.238 14.015 -10.739 1.00 0.00 N ATOM 0 H ARG A 25 9.549 12.215 -5.795 1.00 0.00 H new ATOM 0 HA ARG A 25 8.901 9.593 -5.317 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.622 9.189 -7.528 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.156 10.878 -7.524 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.027 10.218 -6.951 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.456 10.037 -8.598 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.805 12.573 -7.101 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.426 12.355 -7.731 1.00 0.00 H new ATOM 0 HE ARG A 25 10.810 11.743 -9.900 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.112 14.466 -7.673 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.582 15.653 -8.869 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.129 13.274 -11.432 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.028 14.981 -10.988 1.00 0.00 H new ATOM 346 N SER A 26 12.042 10.203 -4.693 1.00 0.00 N ATOM 347 CA SER A 26 13.266 9.645 -4.132 1.00 0.00 C ATOM 348 C SER A 26 13.000 9.010 -2.770 1.00 0.00 C ATOM 349 O SER A 26 13.496 7.924 -2.472 1.00 0.00 O ATOM 350 CB SER A 26 14.333 10.734 -3.999 1.00 0.00 C ATOM 351 OG SER A 26 14.790 11.157 -5.272 1.00 0.00 O ATOM 0 H SER A 26 12.051 11.217 -4.799 1.00 0.00 H new ATOM 0 HA SER A 26 13.627 8.872 -4.810 1.00 0.00 H new ATOM 0 HB2 SER A 26 13.923 11.585 -3.455 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.172 10.356 -3.415 1.00 0.00 H new ATOM 0 HG SER A 26 15.470 11.854 -5.161 1.00 0.00 H new ATOM 357 N ALA A 27 12.213 9.696 -1.948 1.00 0.00 N ATOM 358 CA ALA A 27 11.878 9.199 -0.619 1.00 0.00 C ATOM 359 C ALA A 27 10.915 8.019 -0.701 1.00 0.00 C ATOM 360 O ALA A 27 10.866 7.182 0.201 1.00 0.00 O ATOM 361 CB ALA A 27 11.279 10.314 0.225 1.00 0.00 C ATOM 0 H ALA A 27 11.795 10.598 -2.179 1.00 0.00 H new ATOM 0 HA ALA A 27 12.796 8.852 -0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.033 9.929 1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 27 12.000 11.126 0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.374 10.687 -0.254 1.00 0.00 H new ATOM 367 N LEU A 28 10.150 7.960 -1.786 1.00 0.00 N ATOM 368 CA LEU A 28 9.188 6.882 -1.985 1.00 0.00 C ATOM 369 C LEU A 28 9.847 5.678 -2.649 1.00 0.00 C ATOM 370 O LEU A 28 9.429 4.539 -2.447 1.00 0.00 O ATOM 371 CB LEU A 28 8.015 7.370 -2.837 1.00 0.00 C ATOM 372 CG LEU A 28 7.201 6.285 -3.543 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.624 5.307 -2.531 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.092 6.909 -4.378 1.00 0.00 C ATOM 0 H LEU A 28 10.177 8.646 -2.541 1.00 0.00 H new ATOM 0 HA LEU A 28 8.817 6.575 -1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.342 7.943 -2.199 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.401 8.056 -3.592 1.00 0.00 H new ATOM 0 HG LEU A 28 7.865 5.735 -4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.048 4.542 -3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.436 4.836 -1.977 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.974 5.842 -1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.523 6.122 -4.873 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.429 7.484 -3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.529 7.568 -5.128 1.00 0.00 H new ATOM 386 N ASN A 29 10.883 5.939 -3.441 1.00 0.00 N ATOM 387 CA ASN A 29 11.602 4.877 -4.134 1.00 0.00 C ATOM 388 C ASN A 29 12.458 4.074 -3.159 1.00 0.00 C ATOM 389 O ASN A 29 12.651 2.870 -3.331 1.00 0.00 O ATOM 390 CB ASN A 29 12.482 5.465 -5.238 1.00 0.00 C ATOM 391 CG ASN A 29 11.669 6.075 -6.363 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.558 5.630 -6.652 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.220 7.099 -7.004 1.00 0.00 N ATOM 0 H ASN A 29 11.243 6.877 -3.618 1.00 0.00 H new ATOM 0 HA ASN A 29 10.868 4.207 -4.582 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.135 6.226 -4.811 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.125 4.683 -5.641 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.720 7.550 -7.770 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.143 7.435 -6.730 1.00 0.00 H new ATOM 400 N VAL A 30 12.969 4.748 -2.134 1.00 0.00 N ATOM 401 CA VAL A 30 13.803 4.098 -1.130 1.00 0.00 C ATOM 402 C VAL A 30 12.983 3.147 -0.266 1.00 0.00 C ATOM 403 O VAL A 30 13.425 2.043 0.053 1.00 0.00 O ATOM 404 CB VAL A 30 14.496 5.131 -0.222 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.471 6.066 0.403 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.315 4.431 0.851 1.00 0.00 C ATOM 0 H VAL A 30 12.820 5.745 -1.977 1.00 0.00 H new ATOM 0 HA VAL A 30 14.562 3.531 -1.668 1.00 0.00 H new ATOM 0 HB VAL A 30 15.173 5.729 -0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.979 6.789 1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.932 6.593 -0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.767 5.487 1.000 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.798 5.176 1.484 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.660 3.807 1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.075 3.807 0.380 1.00 0.00 H new ATOM 416 N HIS A 31 11.784 3.582 0.109 1.00 0.00 N ATOM 417 CA HIS A 31 10.900 2.769 0.935 1.00 0.00 C ATOM 418 C HIS A 31 10.436 1.528 0.178 1.00 0.00 C ATOM 419 O HIS A 31 10.027 0.536 0.782 1.00 0.00 O ATOM 420 CB HIS A 31 9.689 3.588 1.384 1.00 0.00 C ATOM 421 CG HIS A 31 8.458 2.765 1.607 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.239 2.035 2.757 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.375 2.560 0.821 1.00 0.00 C ATOM 424 CE1 HIS A 31 7.075 1.416 2.667 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.531 1.718 1.502 1.00 0.00 N ATOM 0 H HIS A 31 11.403 4.493 -0.146 1.00 0.00 H new ATOM 0 HA HIS A 31 11.459 2.449 1.814 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.937 4.112 2.307 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.476 4.348 0.633 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.206 2.981 -0.159 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.642 0.772 3.418 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.630 1.380 1.163 1.00 0.00 H new ATOM 433 N HIS A 32 10.503 1.591 -1.148 1.00 0.00 N ATOM 434 CA HIS A 32 10.090 0.473 -1.989 1.00 0.00 C ATOM 435 C HIS A 32 11.007 -0.729 -1.783 1.00 0.00 C ATOM 436 O HIS A 32 10.559 -1.876 -1.805 1.00 0.00 O ATOM 437 CB HIS A 32 10.093 0.885 -3.461 1.00 0.00 C ATOM 438 CG HIS A 32 8.789 1.457 -3.926 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.370 1.405 -5.239 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.808 2.094 -3.244 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.188 1.986 -5.344 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.825 2.413 -4.148 1.00 0.00 N ATOM 0 H HIS A 32 10.839 2.404 -1.663 1.00 0.00 H new ATOM 0 HA HIS A 32 9.078 0.189 -1.702 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.881 1.621 -3.622 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.338 0.016 -4.072 1.00 0.00 H new ATOM 0 HD1 HIS A 32 8.891 0.984 -6.008 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.800 2.311 -2.186 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.616 2.094 -6.254 1.00 0.00 H new ATOM 450 N LYS A 33 12.292 -0.459 -1.583 1.00 0.00 N ATOM 451 CA LYS A 33 13.273 -1.517 -1.372 1.00 0.00 C ATOM 452 C LYS A 33 12.847 -2.435 -0.231 1.00 0.00 C ATOM 453 O LYS A 33 13.232 -3.604 -0.184 1.00 0.00 O ATOM 454 CB LYS A 33 14.647 -0.914 -1.071 1.00 0.00 C ATOM 455 CG LYS A 33 15.348 -0.355 -2.296 1.00 0.00 C ATOM 456 CD LYS A 33 15.014 1.112 -2.508 1.00 0.00 C ATOM 457 CE LYS A 33 15.781 1.694 -3.686 1.00 0.00 C ATOM 458 NZ LYS A 33 17.251 1.690 -3.448 1.00 0.00 N ATOM 0 H LYS A 33 12.679 0.484 -1.563 1.00 0.00 H new ATOM 0 HA LYS A 33 13.335 -2.108 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.532 -0.119 -0.334 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.279 -1.679 -0.619 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.426 -0.471 -2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.055 -0.927 -3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.943 1.221 -2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 33 15.251 1.674 -1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.557 1.119 -4.585 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.446 2.715 -3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.718 2.298 -4.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.449 2.050 -2.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.614 0.719 -3.535 1.00 0.00 H new ATOM 472 N LEU A 34 12.049 -1.899 0.687 1.00 0.00 N ATOM 473 CA LEU A 34 11.569 -2.671 1.828 1.00 0.00 C ATOM 474 C LEU A 34 10.524 -3.692 1.393 1.00 0.00 C ATOM 475 O LEU A 34 10.478 -4.808 1.911 1.00 0.00 O ATOM 476 CB LEU A 34 10.978 -1.738 2.887 1.00 0.00 C ATOM 477 CG LEU A 34 11.880 -0.594 3.352 1.00 0.00 C ATOM 478 CD1 LEU A 34 11.062 0.478 4.056 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.977 -1.118 4.267 1.00 0.00 C ATOM 0 H LEU A 34 11.721 -0.933 0.663 1.00 0.00 H new ATOM 0 HA LEU A 34 12.416 -3.206 2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.057 -1.310 2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.705 -2.335 3.757 1.00 0.00 H new ATOM 0 HG LEU A 34 12.349 -0.147 2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.720 1.284 4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.314 0.874 3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.565 0.045 4.924 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.609 -0.290 4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.527 -1.591 5.140 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.581 -1.849 3.729 1.00 0.00 H new ATOM 491 N HIS A 35 9.686 -3.304 0.437 1.00 0.00 N ATOM 492 CA HIS A 35 8.642 -4.188 -0.071 1.00 0.00 C ATOM 493 C HIS A 35 9.249 -5.415 -0.743 1.00 0.00 C ATOM 494 O HIS A 35 8.822 -6.545 -0.499 1.00 0.00 O ATOM 495 CB HIS A 35 7.748 -3.440 -1.060 1.00 0.00 C ATOM 496 CG HIS A 35 6.624 -2.695 -0.407 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.488 -3.314 0.071 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.467 -1.375 -0.152 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.681 -2.407 0.590 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.251 -1.222 0.468 1.00 0.00 N ATOM 0 H HIS A 35 9.709 -2.383 -0.002 1.00 0.00 H new ATOM 0 HA HIS A 35 8.038 -4.520 0.774 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.357 -2.737 -1.628 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.334 -4.152 -1.774 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.167 -0.589 -0.391 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.718 -2.601 1.038 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.853 -0.337 0.783 1.00 0.00 H new