USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 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 138:sc= -1.16 USER MOD Set 1.2: A 18 CYS SG : rot -166:sc= -2.99 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.94! K(o=-7.9!,f=-9.3) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -0.651 X(o=-7.9,f=-8.2) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.197 X(o=-7.9,f=-8.1) 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 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.266 X(o=-0.27,f=-0.51) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.279 11.995 -4.113 1.00 0.00 N ATOM 139 CA PHE A 13 3.958 10.710 -4.227 1.00 0.00 C ATOM 140 C PHE A 13 3.375 9.698 -3.245 1.00 0.00 C ATOM 141 O PHE A 13 3.274 9.964 -2.047 1.00 0.00 O ATOM 142 CB PHE A 13 5.458 10.878 -3.973 1.00 0.00 C ATOM 143 CG PHE A 13 6.159 11.677 -5.034 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.486 11.101 -6.252 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.492 13.004 -4.815 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.132 11.834 -7.229 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.138 13.742 -5.789 1.00 0.00 C ATOM 148 CZ PHE A 13 7.457 13.156 -6.998 1.00 0.00 C ATOM 0 HA PHE A 13 3.807 10.336 -5.240 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.603 11.364 -3.008 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.920 9.893 -3.906 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.233 10.068 -6.439 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.244 13.467 -3.872 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.383 11.373 -8.173 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.393 14.775 -5.605 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.960 13.731 -7.762 1.00 0.00 H new ATOM 158 N LYS A 14 2.993 8.535 -3.761 1.00 0.00 N ATOM 159 CA LYS A 14 2.421 7.481 -2.933 1.00 0.00 C ATOM 160 C LYS A 14 2.868 6.105 -3.417 1.00 0.00 C ATOM 161 O LYS A 14 2.936 5.851 -4.620 1.00 0.00 O ATOM 162 CB LYS A 14 0.893 7.566 -2.946 1.00 0.00 C ATOM 163 CG LYS A 14 0.348 8.826 -2.297 1.00 0.00 C ATOM 164 CD LYS A 14 -1.052 8.611 -1.748 1.00 0.00 C ATOM 165 CE LYS A 14 -2.062 8.397 -2.865 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.425 8.115 -2.335 1.00 0.00 N ATOM 0 H LYS A 14 3.069 8.299 -4.750 1.00 0.00 H new ATOM 0 HA LYS A 14 2.778 7.622 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.544 7.519 -3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.485 6.696 -2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.012 9.137 -1.490 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.333 9.635 -3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.055 7.747 -1.083 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.346 9.474 -1.150 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.095 9.283 -3.499 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.738 7.567 -3.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.084 7.975 -3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.399 7.255 -1.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.745 8.917 -1.756 1.00 0.00 H new ATOM 180 N CYS A 15 3.171 5.220 -2.472 1.00 0.00 N ATOM 181 CA CYS A 15 3.610 3.870 -2.802 1.00 0.00 C ATOM 182 C CYS A 15 2.475 3.066 -3.429 1.00 0.00 C ATOM 183 O CYS A 15 1.400 2.928 -2.844 1.00 0.00 O ATOM 184 CB CYS A 15 4.123 3.158 -1.548 1.00 0.00 C ATOM 185 SG CYS A 15 4.849 1.518 -1.869 1.00 0.00 S ATOM 0 H CYS A 15 3.120 5.414 -1.472 1.00 0.00 H new ATOM 0 HA CYS A 15 4.421 3.945 -3.527 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.872 3.787 -1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.299 3.047 -0.843 1.00 0.00 H new ATOM 0 HG CYS A 15 5.926 1.373 -1.155 1.00 0.00 H new ATOM 190 N VAL A 16 2.721 2.536 -4.623 1.00 0.00 N ATOM 191 CA VAL A 16 1.721 1.744 -5.329 1.00 0.00 C ATOM 192 C VAL A 16 1.619 0.340 -4.744 1.00 0.00 C ATOM 193 O VAL A 16 0.866 -0.497 -5.242 1.00 0.00 O ATOM 194 CB VAL A 16 2.045 1.641 -6.831 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.257 0.751 -7.056 1.00 0.00 C ATOM 196 CG2 VAL A 16 0.840 1.120 -7.601 1.00 0.00 C ATOM 0 H VAL A 16 3.605 2.641 -5.122 1.00 0.00 H new ATOM 0 HA VAL A 16 0.767 2.256 -5.205 1.00 0.00 H new ATOM 0 HB VAL A 16 2.282 2.638 -7.203 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.471 0.690 -8.123 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.118 1.171 -6.537 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.052 -0.247 -6.670 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.086 1.053 -8.661 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.570 0.132 -7.229 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.000 1.801 -7.466 1.00 0.00 H new ATOM 206 N GLU A 17 2.381 0.089 -3.684 1.00 0.00 N ATOM 207 CA GLU A 17 2.376 -1.215 -3.032 1.00 0.00 C ATOM 208 C GLU A 17 1.570 -1.173 -1.737 1.00 0.00 C ATOM 209 O GLU A 17 0.915 -2.148 -1.368 1.00 0.00 O ATOM 210 CB GLU A 17 3.807 -1.670 -2.741 1.00 0.00 C ATOM 211 CG GLU A 17 4.710 -1.660 -3.963 1.00 0.00 C ATOM 212 CD GLU A 17 5.874 -2.623 -3.836 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.637 -3.849 -3.861 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.024 -2.150 -3.712 1.00 0.00 O ATOM 0 H GLU A 17 3.009 0.771 -3.259 1.00 0.00 H new ATOM 0 HA GLU A 17 1.906 -1.929 -3.709 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.237 -1.022 -1.977 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.782 -2.678 -2.327 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.124 -1.918 -4.845 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.093 -0.651 -4.119 1.00 0.00 H new ATOM 221 N CYS A 18 1.624 -0.036 -1.051 1.00 0.00 N ATOM 222 CA CYS A 18 0.901 0.135 0.204 1.00 0.00 C ATOM 223 C CYS A 18 0.023 1.383 0.160 1.00 0.00 C ATOM 224 O CYS A 18 -1.091 1.390 0.682 1.00 0.00 O ATOM 225 CB CYS A 18 1.883 0.229 1.373 1.00 0.00 C ATOM 226 SG CYS A 18 2.941 1.712 1.338 1.00 0.00 S ATOM 0 H CYS A 18 2.161 0.781 -1.343 1.00 0.00 H new ATOM 0 HA CYS A 18 0.259 -0.734 0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.321 0.218 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.518 -0.657 1.373 1.00 0.00 H new ATOM 0 HG CYS A 18 3.922 1.565 2.178 1.00 0.00 H new ATOM 231 N GLY A 19 0.535 2.438 -0.467 1.00 0.00 N ATOM 232 CA GLY A 19 -0.215 3.676 -0.568 1.00 0.00 C ATOM 233 C GLY A 19 0.280 4.733 0.399 1.00 0.00 C ATOM 234 O GLY A 19 -0.489 5.583 0.848 1.00 0.00 O ATOM 0 H GLY A 19 1.455 2.457 -0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.145 4.058 -1.586 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.269 3.476 -0.375 1.00 0.00 H new ATOM 238 N LYS A 20 1.567 4.681 0.722 1.00 0.00 N ATOM 239 CA LYS A 20 2.165 5.641 1.643 1.00 0.00 C ATOM 240 C LYS A 20 2.185 7.040 1.033 1.00 0.00 C ATOM 241 O LYS A 20 1.668 7.258 -0.061 1.00 0.00 O ATOM 242 CB LYS A 20 3.588 5.212 2.007 1.00 0.00 C ATOM 243 CG LYS A 20 3.680 4.476 3.333 1.00 0.00 C ATOM 244 CD LYS A 20 5.018 4.717 4.012 1.00 0.00 C ATOM 245 CE LYS A 20 5.369 3.588 4.969 1.00 0.00 C ATOM 246 NZ LYS A 20 6.461 3.974 5.905 1.00 0.00 N ATOM 0 H LYS A 20 2.217 3.984 0.360 1.00 0.00 H new ATOM 0 HA LYS A 20 1.557 5.666 2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.979 4.571 1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.226 6.095 2.046 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.874 4.804 3.989 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.542 3.408 3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.799 4.811 3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.986 5.660 4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.484 3.307 5.540 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.673 2.710 4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.671 3.178 6.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.314 4.218 5.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.162 4.796 6.467 1.00 0.00 H new ATOM 260 N GLY A 21 2.787 7.984 1.750 1.00 0.00 N ATOM 261 CA GLY A 21 2.865 9.349 1.262 1.00 0.00 C ATOM 262 C GLY A 21 4.262 9.926 1.373 1.00 0.00 C ATOM 263 O GLY A 21 4.852 9.938 2.454 1.00 0.00 O ATOM 0 H GLY A 21 3.222 7.828 2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.545 9.378 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.172 9.973 1.826 1.00 0.00 H new ATOM 267 N PHE A 22 4.794 10.404 0.253 1.00 0.00 N ATOM 268 CA PHE A 22 6.132 10.983 0.229 1.00 0.00 C ATOM 269 C PHE A 22 6.122 12.348 -0.453 1.00 0.00 C ATOM 270 O PHE A 22 5.224 12.655 -1.237 1.00 0.00 O ATOM 271 CB PHE A 22 7.103 10.046 -0.494 1.00 0.00 C ATOM 272 CG PHE A 22 7.214 8.690 0.143 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.199 7.758 0.001 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.333 8.348 0.884 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.298 6.510 0.585 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.439 7.101 1.470 1.00 0.00 C ATOM 277 CZ PHE A 22 7.419 6.181 1.322 1.00 0.00 C ATOM 0 H PHE A 22 4.319 10.402 -0.650 1.00 0.00 H new ATOM 0 HA PHE A 22 6.463 11.114 1.259 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.779 9.927 -1.528 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.090 10.508 -0.520 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.320 8.010 -0.573 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.132 9.064 1.005 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.500 5.792 0.465 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.318 6.846 2.043 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.498 5.207 1.781 1.00 0.00 H new ATOM 287 N SER A 23 7.127 13.162 -0.148 1.00 0.00 N ATOM 288 CA SER A 23 7.232 14.496 -0.728 1.00 0.00 C ATOM 289 C SER A 23 8.171 14.494 -1.930 1.00 0.00 C ATOM 290 O SER A 23 8.132 15.399 -2.764 1.00 0.00 O ATOM 291 CB SER A 23 7.730 15.493 0.321 1.00 0.00 C ATOM 292 OG SER A 23 8.151 16.703 -0.285 1.00 0.00 O ATOM 0 H SER A 23 7.880 12.922 0.497 1.00 0.00 H new ATOM 0 HA SER A 23 6.240 14.798 -1.065 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.935 15.699 1.038 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.557 15.055 0.880 1.00 0.00 H new ATOM 0 HG SER A 23 8.463 17.324 0.406 1.00 0.00 H new ATOM 298 N ARG A 24 9.016 13.471 -2.011 1.00 0.00 N ATOM 299 CA ARG A 24 9.966 13.350 -3.109 1.00 0.00 C ATOM 300 C ARG A 24 9.974 11.931 -3.669 1.00 0.00 C ATOM 301 O ARG A 24 9.657 10.973 -2.963 1.00 0.00 O ATOM 302 CB ARG A 24 11.372 13.732 -2.640 1.00 0.00 C ATOM 303 CG ARG A 24 12.467 13.342 -3.619 1.00 0.00 C ATOM 304 CD ARG A 24 13.849 13.544 -3.017 1.00 0.00 C ATOM 305 NE ARG A 24 13.990 12.866 -1.731 1.00 0.00 N ATOM 306 CZ ARG A 24 13.669 13.422 -0.568 1.00 0.00 C ATOM 307 NH1 ARG A 24 13.191 14.658 -0.530 1.00 0.00 N ATOM 308 NH2 ARG A 24 13.826 12.741 0.560 1.00 0.00 N ATOM 0 H ARG A 24 9.061 12.714 -1.329 1.00 0.00 H new ATOM 0 HA ARG A 24 9.656 14.032 -3.900 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.411 14.809 -2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.568 13.255 -1.680 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.344 12.298 -3.908 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.374 13.937 -4.527 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.604 13.170 -3.709 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.036 14.610 -2.887 1.00 0.00 H new ATOM 0 HE ARG A 24 14.355 11.914 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.069 15.184 -1.395 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.945 15.083 0.364 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.193 11.790 0.535 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.579 13.169 1.453 1.00 0.00 H new ATOM 322 N ARG A 25 10.336 11.803 -4.941 1.00 0.00 N ATOM 323 CA ARG A 25 10.383 10.501 -5.596 1.00 0.00 C ATOM 324 C ARG A 25 11.397 9.587 -4.915 1.00 0.00 C ATOM 325 O ARG A 25 11.067 8.473 -4.507 1.00 0.00 O ATOM 326 CB ARG A 25 10.738 10.663 -7.075 1.00 0.00 C ATOM 327 CG ARG A 25 12.020 11.445 -7.311 1.00 0.00 C ATOM 328 CD ARG A 25 12.121 11.927 -8.750 1.00 0.00 C ATOM 329 NE ARG A 25 13.456 12.426 -9.068 1.00 0.00 N ATOM 330 CZ ARG A 25 13.817 12.841 -10.277 1.00 0.00 C ATOM 331 NH1 ARG A 25 12.947 12.817 -11.277 1.00 0.00 N ATOM 332 NH2 ARG A 25 15.051 13.280 -10.488 1.00 0.00 N ATOM 0 H ARG A 25 10.601 12.585 -5.539 1.00 0.00 H new ATOM 0 HA ARG A 25 9.396 10.045 -5.515 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.836 9.676 -7.527 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.916 11.166 -7.584 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.055 12.300 -6.636 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.879 10.817 -7.075 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.870 11.109 -9.425 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.389 12.717 -8.920 1.00 0.00 H new ATOM 0 HE ARG A 25 14.149 12.458 -8.321 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.998 12.479 -11.119 1.00 0.00 H new ATOM 0 HH12 ARG A 25 13.227 13.136 -12.204 1.00 0.00 H new ATOM 0 HH21 ARG A 25 15.724 13.299 -9.721 1.00 0.00 H new ATOM 0 HH22 ARG A 25 15.327 13.598 -11.417 1.00 0.00 H new ATOM 346 N SER A 26 12.631 10.065 -4.796 1.00 0.00 N ATOM 347 CA SER A 26 13.694 9.288 -4.169 1.00 0.00 C ATOM 348 C SER A 26 13.258 8.777 -2.799 1.00 0.00 C ATOM 349 O SER A 26 13.450 7.607 -2.472 1.00 0.00 O ATOM 350 CB SER A 26 14.960 10.136 -4.030 1.00 0.00 C ATOM 351 OG SER A 26 15.940 9.467 -3.255 1.00 0.00 O ATOM 0 H SER A 26 12.920 10.986 -5.125 1.00 0.00 H new ATOM 0 HA SER A 26 13.908 8.430 -4.806 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.363 10.358 -5.018 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.713 11.090 -3.565 1.00 0.00 H new ATOM 0 HG SER A 26 16.739 10.029 -3.182 1.00 0.00 H new ATOM 357 N ALA A 27 12.671 9.664 -2.004 1.00 0.00 N ATOM 358 CA ALA A 27 12.205 9.304 -0.670 1.00 0.00 C ATOM 359 C ALA A 27 11.216 8.145 -0.729 1.00 0.00 C ATOM 360 O ALA A 27 11.088 7.376 0.225 1.00 0.00 O ATOM 361 CB ALA A 27 11.571 10.508 0.011 1.00 0.00 C ATOM 0 H ALA A 27 12.506 10.638 -2.260 1.00 0.00 H new ATOM 0 HA ALA A 27 13.067 8.983 -0.085 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.228 10.224 1.006 1.00 0.00 H new ATOM 0 HB2 ALA A 27 12.307 11.308 0.095 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.724 10.856 -0.580 1.00 0.00 H new ATOM 367 N LEU A 28 10.518 8.025 -1.853 1.00 0.00 N ATOM 368 CA LEU A 28 9.539 6.959 -2.035 1.00 0.00 C ATOM 369 C LEU A 28 10.186 5.727 -2.660 1.00 0.00 C ATOM 370 O LEU A 28 9.805 4.596 -2.362 1.00 0.00 O ATOM 371 CB LEU A 28 8.385 7.445 -2.914 1.00 0.00 C ATOM 372 CG LEU A 28 7.576 6.357 -3.621 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.881 5.463 -2.606 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.562 6.979 -4.570 1.00 0.00 C ATOM 0 H LEU A 28 10.612 8.652 -2.652 1.00 0.00 H new ATOM 0 HA LEU A 28 9.150 6.684 -1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.705 8.031 -2.295 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.789 8.118 -3.670 1.00 0.00 H new ATOM 0 HG LEU A 28 8.262 5.743 -4.205 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.310 4.695 -3.128 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.627 4.990 -1.967 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.207 6.063 -1.994 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.995 6.190 -5.065 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.881 7.617 -4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.083 7.576 -5.319 1.00 0.00 H new ATOM 386 N ASN A 29 11.167 5.956 -3.528 1.00 0.00 N ATOM 387 CA ASN A 29 11.868 4.864 -4.194 1.00 0.00 C ATOM 388 C ASN A 29 12.653 4.028 -3.188 1.00 0.00 C ATOM 389 O ASN A 29 12.820 2.821 -3.364 1.00 0.00 O ATOM 390 CB ASN A 29 12.812 5.415 -5.264 1.00 0.00 C ATOM 391 CG ASN A 29 12.073 6.159 -6.359 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.963 5.786 -6.739 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.687 7.219 -6.873 1.00 0.00 N ATOM 0 H ASN A 29 11.494 6.887 -3.786 1.00 0.00 H new ATOM 0 HA ASN A 29 11.125 4.224 -4.669 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.534 6.085 -4.797 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.377 4.593 -5.704 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.238 7.759 -7.613 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.607 7.493 -6.528 1.00 0.00 H new ATOM 400 N VAL A 30 13.133 4.679 -2.133 1.00 0.00 N ATOM 401 CA VAL A 30 13.900 3.996 -1.097 1.00 0.00 C ATOM 402 C VAL A 30 13.004 3.098 -0.253 1.00 0.00 C ATOM 403 O VAL A 30 13.389 1.987 0.115 1.00 0.00 O ATOM 404 CB VAL A 30 14.617 5.000 -0.176 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.632 6.024 0.367 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.321 4.272 0.959 1.00 0.00 C ATOM 0 H VAL A 30 13.004 5.678 -1.973 1.00 0.00 H new ATOM 0 HA VAL A 30 14.646 3.385 -1.606 1.00 0.00 H new ATOM 0 HB VAL A 30 15.370 5.529 -0.760 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.157 6.725 1.016 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.178 6.567 -0.462 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.855 5.515 0.937 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.823 4.997 1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.589 3.716 1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.057 3.581 0.547 1.00 0.00 H new ATOM 416 N HIS A 31 11.805 3.585 0.052 1.00 0.00 N ATOM 417 CA HIS A 31 10.852 2.825 0.854 1.00 0.00 C ATOM 418 C HIS A 31 10.294 1.646 0.062 1.00 0.00 C ATOM 419 O HIS A 31 9.783 0.685 0.637 1.00 0.00 O ATOM 420 CB HIS A 31 9.710 3.729 1.318 1.00 0.00 C ATOM 421 CG HIS A 31 8.411 3.005 1.503 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.090 2.316 2.653 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.349 2.868 0.675 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.888 1.785 2.524 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.416 2.106 1.333 1.00 0.00 N ATOM 0 H HIS A 31 11.470 4.502 -0.244 1.00 0.00 H new ATOM 0 HA HIS A 31 11.377 2.437 1.727 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.991 4.201 2.259 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.571 4.528 0.590 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.254 3.281 -0.318 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.378 1.189 3.266 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.506 1.832 0.962 1.00 0.00 H new ATOM 433 N HIS A 32 10.396 1.727 -1.261 1.00 0.00 N ATOM 434 CA HIS A 32 9.901 0.667 -2.132 1.00 0.00 C ATOM 435 C HIS A 32 10.662 -0.633 -1.891 1.00 0.00 C ATOM 436 O HIS A 32 10.077 -1.717 -1.893 1.00 0.00 O ATOM 437 CB HIS A 32 10.028 1.082 -3.598 1.00 0.00 C ATOM 438 CG HIS A 32 8.813 1.776 -4.132 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.877 2.827 -5.023 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.497 1.564 -3.897 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.653 3.232 -5.311 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.798 2.482 -4.641 1.00 0.00 N ATOM 0 H HIS A 32 10.817 2.515 -1.753 1.00 0.00 H new ATOM 0 HA HIS A 32 8.849 0.500 -1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.890 1.741 -3.707 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.225 0.196 -4.202 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.075 0.813 -3.246 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.396 4.039 -5.981 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.782 2.570 -4.671 1.00 0.00 H new ATOM 450 N LYS A 33 11.969 -0.519 -1.685 1.00 0.00 N ATOM 451 CA LYS A 33 12.811 -1.684 -1.442 1.00 0.00 C ATOM 452 C LYS A 33 12.313 -2.473 -0.236 1.00 0.00 C ATOM 453 O LYS A 33 12.646 -3.648 -0.069 1.00 0.00 O ATOM 454 CB LYS A 33 14.263 -1.253 -1.219 1.00 0.00 C ATOM 455 CG LYS A 33 15.028 -1.002 -2.506 1.00 0.00 C ATOM 456 CD LYS A 33 15.047 0.474 -2.866 1.00 0.00 C ATOM 457 CE LYS A 33 16.287 1.165 -2.319 1.00 0.00 C ATOM 458 NZ LYS A 33 17.480 0.922 -3.177 1.00 0.00 N ATOM 0 H LYS A 33 12.469 0.370 -1.681 1.00 0.00 H new ATOM 0 HA LYS A 33 12.760 -2.327 -2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.275 -0.345 -0.616 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.778 -2.023 -0.645 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.050 -1.364 -2.399 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.572 -1.569 -3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.015 0.586 -3.950 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.155 0.958 -2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.104 2.237 -2.247 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.487 0.807 -1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.304 1.409 -2.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.670 -0.099 -3.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.299 1.286 -4.134 1.00 0.00 H new ATOM 472 N LEU A 34 11.512 -1.823 0.601 1.00 0.00 N ATOM 473 CA LEU A 34 10.966 -2.465 1.792 1.00 0.00 C ATOM 474 C LEU A 34 9.800 -3.380 1.431 1.00 0.00 C ATOM 475 O LEU A 34 9.247 -4.067 2.290 1.00 0.00 O ATOM 476 CB LEU A 34 10.507 -1.409 2.799 1.00 0.00 C ATOM 477 CG LEU A 34 11.589 -0.461 3.317 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.961 0.730 4.024 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.541 -1.197 4.250 1.00 0.00 C ATOM 0 H LEU A 34 11.226 -0.852 0.477 1.00 0.00 H new ATOM 0 HA LEU A 34 11.753 -3.070 2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.720 -0.813 2.337 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.060 -1.919 3.652 1.00 0.00 H new ATOM 0 HG LEU A 34 12.160 -0.092 2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.746 1.394 4.386 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.321 1.271 3.327 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.365 0.380 4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.305 -0.507 4.609 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.984 -1.595 5.098 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.017 -2.017 3.712 1.00 0.00 H new ATOM 491 N HIS A 35 9.433 -3.386 0.153 1.00 0.00 N ATOM 492 CA HIS A 35 8.334 -4.220 -0.323 1.00 0.00 C ATOM 493 C HIS A 35 8.856 -5.369 -1.179 1.00 0.00 C ATOM 494 O HIS A 35 8.445 -6.518 -1.013 1.00 0.00 O ATOM 495 CB HIS A 35 7.340 -3.380 -1.125 1.00 0.00 C ATOM 496 CG HIS A 35 6.415 -2.568 -0.272 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.444 -3.129 0.530 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.319 -1.230 -0.096 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.788 -2.171 1.160 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.301 -1.008 0.798 1.00 0.00 N ATOM 0 H HIS A 35 9.880 -2.823 -0.571 1.00 0.00 H new ATOM 0 HA HIS A 35 7.826 -4.640 0.545 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.892 -2.712 -1.786 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.749 -4.040 -1.760 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.930 -0.476 -0.571 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.972 -2.314 1.853 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.991 -0.094 1.129 1.00 0.00 H new