USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 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 -145:sc= -0.387 USER MOD Set 1.2: A 18 CYS SG : rot -125:sc= -2.15 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.12! X(o=-6.2!,f=-6.4) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -0.436 X(o=-6.2,f=-6.3) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.127 K(o=-6.2,f=-7.3) 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 -48:sc= 0.00413 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0107 K(o=-0.011,f=-0.59) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= -1.28 (180deg=-1.41) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.254 11.859 -4.100 1.00 0.00 N ATOM 139 CA PHE A 13 3.809 10.524 -4.288 1.00 0.00 C ATOM 140 C PHE A 13 3.249 9.552 -3.253 1.00 0.00 C ATOM 141 O PHE A 13 3.041 9.911 -2.094 1.00 0.00 O ATOM 142 CB PHE A 13 5.336 10.565 -4.191 1.00 0.00 C ATOM 143 CG PHE A 13 5.970 11.546 -5.135 1.00 0.00 C ATOM 144 CD1 PHE A 13 5.957 11.320 -6.502 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.578 12.695 -4.656 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.540 12.220 -7.373 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.163 13.600 -5.522 1.00 0.00 C ATOM 148 CZ PHE A 13 7.143 13.362 -6.882 1.00 0.00 C ATOM 0 HA PHE A 13 3.524 10.175 -5.281 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.621 10.819 -3.170 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.732 9.570 -4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.486 10.430 -6.891 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.595 12.886 -3.593 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.524 12.031 -8.436 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.635 14.491 -5.136 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.598 14.068 -7.561 1.00 0.00 H new ATOM 158 N LYS A 14 3.005 8.317 -3.681 1.00 0.00 N ATOM 159 CA LYS A 14 2.470 7.291 -2.795 1.00 0.00 C ATOM 160 C LYS A 14 2.829 5.897 -3.297 1.00 0.00 C ATOM 161 O LYS A 14 2.646 5.583 -4.473 1.00 0.00 O ATOM 162 CB LYS A 14 0.950 7.428 -2.682 1.00 0.00 C ATOM 163 CG LYS A 14 0.497 8.790 -2.184 1.00 0.00 C ATOM 164 CD LYS A 14 -0.987 8.799 -1.857 1.00 0.00 C ATOM 165 CE LYS A 14 -1.835 8.677 -3.114 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.094 10.003 -3.740 1.00 0.00 N ATOM 0 H LYS A 14 3.170 8.003 -4.637 1.00 0.00 H new ATOM 0 HA LYS A 14 2.916 7.429 -1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.503 7.240 -3.658 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.574 6.660 -2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.068 9.062 -1.296 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.708 9.544 -2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.217 7.976 -1.180 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.240 9.721 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.330 8.029 -3.831 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.784 8.201 -2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.675 9.877 -4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.598 10.613 -3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.190 10.447 -3.999 1.00 0.00 H new ATOM 180 N CYS A 15 3.340 5.063 -2.397 1.00 0.00 N ATOM 181 CA CYS A 15 3.725 3.701 -2.748 1.00 0.00 C ATOM 182 C CYS A 15 2.579 2.975 -3.447 1.00 0.00 C ATOM 183 O CYS A 15 1.466 2.903 -2.926 1.00 0.00 O ATOM 184 CB CYS A 15 4.144 2.928 -1.496 1.00 0.00 C ATOM 185 SG CYS A 15 4.993 1.354 -1.843 1.00 0.00 S ATOM 0 H CYS A 15 3.497 5.307 -1.419 1.00 0.00 H new ATOM 0 HA CYS A 15 4.571 3.755 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.801 3.558 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.258 2.726 -0.894 1.00 0.00 H new ATOM 0 HG CYS A 15 4.676 0.480 -0.934 1.00 0.00 H new ATOM 190 N VAL A 16 2.859 2.438 -4.630 1.00 0.00 N ATOM 191 CA VAL A 16 1.853 1.717 -5.400 1.00 0.00 C ATOM 192 C VAL A 16 1.630 0.317 -4.838 1.00 0.00 C ATOM 193 O VAL A 16 0.902 -0.486 -5.420 1.00 0.00 O ATOM 194 CB VAL A 16 2.256 1.604 -6.883 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.328 0.541 -7.066 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.039 1.300 -7.743 1.00 0.00 C ATOM 0 H VAL A 16 3.775 2.489 -5.076 1.00 0.00 H new ATOM 0 HA VAL A 16 0.927 2.288 -5.325 1.00 0.00 H new ATOM 0 HB VAL A 16 2.669 2.560 -7.203 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.600 0.476 -8.120 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.208 0.807 -6.480 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.946 -0.423 -6.730 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.341 1.224 -8.787 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.594 0.357 -7.424 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.308 2.101 -7.635 1.00 0.00 H new ATOM 206 N GLU A 17 2.261 0.034 -3.703 1.00 0.00 N ATOM 207 CA GLU A 17 2.131 -1.269 -3.062 1.00 0.00 C ATOM 208 C GLU A 17 1.305 -1.167 -1.783 1.00 0.00 C ATOM 209 O GLU A 17 0.577 -2.092 -1.424 1.00 0.00 O ATOM 210 CB GLU A 17 3.512 -1.847 -2.746 1.00 0.00 C ATOM 211 CG GLU A 17 4.419 -1.955 -3.961 1.00 0.00 C ATOM 212 CD GLU A 17 5.692 -2.726 -3.671 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.641 -3.973 -3.655 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.740 -2.081 -3.460 1.00 0.00 O ATOM 0 H GLU A 17 2.867 0.689 -3.209 1.00 0.00 H new ATOM 0 HA GLU A 17 1.616 -1.935 -3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.996 -1.221 -1.996 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.390 -2.836 -2.305 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.878 -2.445 -4.771 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.676 -0.954 -4.308 1.00 0.00 H new ATOM 221 N CYS A 18 1.425 -0.034 -1.098 1.00 0.00 N ATOM 222 CA CYS A 18 0.693 0.191 0.142 1.00 0.00 C ATOM 223 C CYS A 18 -0.036 1.531 0.107 1.00 0.00 C ATOM 224 O CYS A 18 -1.110 1.681 0.689 1.00 0.00 O ATOM 225 CB CYS A 18 1.646 0.147 1.338 1.00 0.00 C ATOM 226 SG CYS A 18 2.866 1.500 1.366 1.00 0.00 S ATOM 0 H CYS A 18 2.023 0.742 -1.381 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.046 -0.603 0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.061 0.181 2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.176 -0.806 1.332 1.00 0.00 H new ATOM 0 HG CYS A 18 4.064 1.002 1.451 1.00 0.00 H new ATOM 231 N GLY A 19 0.557 2.504 -0.579 1.00 0.00 N ATOM 232 CA GLY A 19 -0.049 3.819 -0.678 1.00 0.00 C ATOM 233 C GLY A 19 0.569 4.815 0.283 1.00 0.00 C ATOM 234 O GLY A 19 -0.076 5.784 0.685 1.00 0.00 O ATOM 0 H GLY A 19 1.447 2.405 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.057 4.189 -1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.117 3.740 -0.477 1.00 0.00 H new ATOM 238 N LYS A 20 1.822 4.577 0.655 1.00 0.00 N ATOM 239 CA LYS A 20 2.528 5.461 1.575 1.00 0.00 C ATOM 240 C LYS A 20 2.441 6.911 1.111 1.00 0.00 C ATOM 241 O LYS A 20 1.760 7.221 0.134 1.00 0.00 O ATOM 242 CB LYS A 20 3.995 5.040 1.693 1.00 0.00 C ATOM 243 CG LYS A 20 4.270 4.116 2.867 1.00 0.00 C ATOM 244 CD LYS A 20 4.655 4.896 4.113 1.00 0.00 C ATOM 245 CE LYS A 20 4.691 4.001 5.342 1.00 0.00 C ATOM 246 NZ LYS A 20 3.355 3.900 5.993 1.00 0.00 N ATOM 0 H LYS A 20 2.370 3.779 0.333 1.00 0.00 H new ATOM 0 HA LYS A 20 2.053 5.382 2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.297 4.542 0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.614 5.932 1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.385 3.514 3.073 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.072 3.425 2.607 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.632 5.356 3.968 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.942 5.705 4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.032 3.006 5.057 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.415 4.394 6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.421 3.282 6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.040 4.846 6.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.670 3.502 5.320 1.00 0.00 H new ATOM 260 N GLY A 21 3.136 7.797 1.819 1.00 0.00 N ATOM 261 CA GLY A 21 3.123 9.204 1.464 1.00 0.00 C ATOM 262 C GLY A 21 4.507 9.823 1.500 1.00 0.00 C ATOM 263 O GLY A 21 5.147 9.870 2.550 1.00 0.00 O ATOM 0 H GLY A 21 3.707 7.565 2.632 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.702 9.320 0.465 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.469 9.743 2.150 1.00 0.00 H new ATOM 267 N PHE A 22 4.971 10.298 0.348 1.00 0.00 N ATOM 268 CA PHE A 22 6.289 10.915 0.252 1.00 0.00 C ATOM 269 C PHE A 22 6.213 12.245 -0.491 1.00 0.00 C ATOM 270 O PHE A 22 5.330 12.455 -1.322 1.00 0.00 O ATOM 271 CB PHE A 22 7.264 9.975 -0.461 1.00 0.00 C ATOM 272 CG PHE A 22 7.325 8.602 0.146 1.00 0.00 C ATOM 273 CD1 PHE A 22 8.008 8.384 1.331 1.00 0.00 C ATOM 274 CD2 PHE A 22 6.699 7.530 -0.469 1.00 0.00 C ATOM 275 CE1 PHE A 22 8.066 7.122 1.891 1.00 0.00 C ATOM 276 CE2 PHE A 22 6.753 6.266 0.086 1.00 0.00 C ATOM 277 CZ PHE A 22 7.437 6.062 1.269 1.00 0.00 C ATOM 0 H PHE A 22 4.454 10.267 -0.531 1.00 0.00 H new ATOM 0 HA PHE A 22 6.650 11.103 1.263 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.973 9.888 -1.508 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.261 10.416 -0.443 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.501 9.210 1.823 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.162 7.684 -1.393 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.603 6.965 2.815 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.261 5.439 -0.404 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.480 5.075 1.706 1.00 0.00 H new ATOM 287 N SER A 23 7.145 13.142 -0.183 1.00 0.00 N ATOM 288 CA SER A 23 7.183 14.454 -0.818 1.00 0.00 C ATOM 289 C SER A 23 8.267 14.509 -1.890 1.00 0.00 C ATOM 290 O SER A 23 8.605 15.581 -2.392 1.00 0.00 O ATOM 291 CB SER A 23 7.429 15.543 0.229 1.00 0.00 C ATOM 292 OG SER A 23 6.894 16.786 -0.192 1.00 0.00 O ATOM 0 H SER A 23 7.884 12.984 0.502 1.00 0.00 H new ATOM 0 HA SER A 23 6.218 14.628 -1.294 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.975 15.250 1.176 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.500 15.646 0.407 1.00 0.00 H new ATOM 0 HG SER A 23 7.172 16.966 -1.114 1.00 0.00 H new ATOM 298 N ARG A 24 8.808 13.345 -2.235 1.00 0.00 N ATOM 299 CA ARG A 24 9.854 13.259 -3.246 1.00 0.00 C ATOM 300 C ARG A 24 10.033 11.821 -3.723 1.00 0.00 C ATOM 301 O ARG A 24 10.083 10.891 -2.918 1.00 0.00 O ATOM 302 CB ARG A 24 11.176 13.791 -2.689 1.00 0.00 C ATOM 303 CG ARG A 24 11.435 13.388 -1.247 1.00 0.00 C ATOM 304 CD ARG A 24 12.580 14.186 -0.642 1.00 0.00 C ATOM 305 NE ARG A 24 12.808 13.840 0.758 1.00 0.00 N ATOM 306 CZ ARG A 24 12.077 14.313 1.761 1.00 0.00 C ATOM 307 NH1 ARG A 24 11.075 15.147 1.519 1.00 0.00 N ATOM 308 NH2 ARG A 24 12.346 13.952 3.009 1.00 0.00 N ATOM 0 H ARG A 24 8.539 12.449 -1.829 1.00 0.00 H new ATOM 0 HA ARG A 24 9.553 13.871 -4.097 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.995 13.429 -3.311 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.179 14.879 -2.760 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.531 13.542 -0.657 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.668 12.324 -1.202 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.490 14.004 -1.213 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.361 15.251 -0.721 1.00 0.00 H new ATOM 0 HE ARG A 24 13.571 13.200 0.978 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.864 15.427 0.561 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.515 15.509 2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.115 13.310 3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.783 14.316 3.778 1.00 0.00 H new ATOM 322 N ARG A 25 10.128 11.646 -5.037 1.00 0.00 N ATOM 323 CA ARG A 25 10.299 10.322 -5.622 1.00 0.00 C ATOM 324 C ARG A 25 11.355 9.524 -4.861 1.00 0.00 C ATOM 325 O ARG A 25 11.187 8.331 -4.614 1.00 0.00 O ATOM 326 CB ARG A 25 10.695 10.438 -7.095 1.00 0.00 C ATOM 327 CG ARG A 25 9.537 10.801 -8.010 1.00 0.00 C ATOM 328 CD ARG A 25 10.012 11.077 -9.427 1.00 0.00 C ATOM 329 NE ARG A 25 10.016 9.869 -10.249 1.00 0.00 N ATOM 330 CZ ARG A 25 10.712 9.747 -11.373 1.00 0.00 C ATOM 331 NH1 ARG A 25 11.458 10.753 -11.808 1.00 0.00 N ATOM 332 NH2 ARG A 25 10.663 8.616 -12.065 1.00 0.00 N ATOM 0 H ARG A 25 10.089 12.405 -5.717 1.00 0.00 H new ATOM 0 HA ARG A 25 9.348 9.795 -5.550 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.476 11.192 -7.194 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.123 9.491 -7.423 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.811 9.988 -8.020 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.025 11.680 -7.619 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.366 11.826 -9.886 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.017 11.498 -9.397 1.00 0.00 H new ATOM 0 HE ARG A 25 9.453 9.076 -9.942 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.498 11.624 -11.279 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.991 10.656 -12.672 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.090 7.840 -11.734 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.198 8.523 -12.928 1.00 0.00 H new ATOM 346 N SER A 26 12.444 10.193 -4.495 1.00 0.00 N ATOM 347 CA SER A 26 13.529 9.547 -3.767 1.00 0.00 C ATOM 348 C SER A 26 12.999 8.819 -2.535 1.00 0.00 C ATOM 349 O SER A 26 13.187 7.612 -2.385 1.00 0.00 O ATOM 350 CB SER A 26 14.579 10.579 -3.351 1.00 0.00 C ATOM 351 OG SER A 26 15.025 11.331 -4.466 1.00 0.00 O ATOM 0 H SER A 26 12.598 11.182 -4.691 1.00 0.00 H new ATOM 0 HA SER A 26 13.992 8.815 -4.429 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.158 11.249 -2.602 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.426 10.074 -2.887 1.00 0.00 H new ATOM 0 HG SER A 26 15.694 11.985 -4.173 1.00 0.00 H new ATOM 357 N ALA A 27 12.335 9.562 -1.656 1.00 0.00 N ATOM 358 CA ALA A 27 11.776 8.989 -0.438 1.00 0.00 C ATOM 359 C ALA A 27 10.848 7.822 -0.757 1.00 0.00 C ATOM 360 O ALA A 27 10.701 6.896 0.042 1.00 0.00 O ATOM 361 CB ALA A 27 11.034 10.055 0.355 1.00 0.00 C ATOM 0 H ALA A 27 12.171 10.563 -1.765 1.00 0.00 H new ATOM 0 HA ALA A 27 12.599 8.610 0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.622 9.613 1.262 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.724 10.855 0.623 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.224 10.461 -0.251 1.00 0.00 H new ATOM 367 N LEU A 28 10.222 7.873 -1.928 1.00 0.00 N ATOM 368 CA LEU A 28 9.306 6.820 -2.352 1.00 0.00 C ATOM 369 C LEU A 28 10.066 5.663 -2.994 1.00 0.00 C ATOM 370 O LEU A 28 9.611 4.521 -2.973 1.00 0.00 O ATOM 371 CB LEU A 28 8.278 7.378 -3.337 1.00 0.00 C ATOM 372 CG LEU A 28 7.467 6.343 -4.119 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.743 5.403 -3.167 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.477 7.032 -5.047 1.00 0.00 C ATOM 0 H LEU A 28 10.332 8.632 -2.600 1.00 0.00 H new ATOM 0 HA LEU A 28 8.788 6.445 -1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.584 8.013 -2.786 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.798 8.017 -4.050 1.00 0.00 H new ATOM 0 HG LEU A 28 8.154 5.754 -4.726 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.171 4.674 -3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.471 4.884 -2.544 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.067 5.977 -2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.909 6.281 -5.595 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.794 7.646 -4.460 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.018 7.664 -5.752 1.00 0.00 H new ATOM 386 N ASN A 29 11.229 5.968 -3.562 1.00 0.00 N ATOM 387 CA ASN A 29 12.053 4.954 -4.208 1.00 0.00 C ATOM 388 C ASN A 29 12.791 4.111 -3.172 1.00 0.00 C ATOM 389 O ASN A 29 13.100 2.944 -3.411 1.00 0.00 O ATOM 390 CB ASN A 29 13.058 5.611 -5.156 1.00 0.00 C ATOM 391 CG ASN A 29 12.408 6.107 -6.434 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.565 5.427 -7.019 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.798 7.298 -6.872 1.00 0.00 N ATOM 0 H ASN A 29 11.621 6.909 -3.588 1.00 0.00 H new ATOM 0 HA ASN A 29 11.396 4.300 -4.782 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.540 6.447 -4.648 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.841 4.895 -5.404 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.396 7.684 -7.726 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.500 7.827 -6.355 1.00 0.00 H new ATOM 400 N VAL A 30 13.070 4.712 -2.019 1.00 0.00 N ATOM 401 CA VAL A 30 13.770 4.018 -0.945 1.00 0.00 C ATOM 402 C VAL A 30 12.833 3.077 -0.196 1.00 0.00 C ATOM 403 O VAL A 30 13.184 1.934 0.094 1.00 0.00 O ATOM 404 CB VAL A 30 14.390 5.011 0.055 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.319 5.919 0.639 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.129 4.266 1.157 1.00 0.00 C ATOM 0 H VAL A 30 12.822 5.678 -1.805 1.00 0.00 H new ATOM 0 HA VAL A 30 14.567 3.438 -1.410 1.00 0.00 H new ATOM 0 HB VAL A 30 15.110 5.634 -0.476 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.776 6.614 1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.839 6.479 -0.164 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.573 5.316 1.156 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.561 4.983 1.855 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.432 3.617 1.688 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.924 3.663 0.719 1.00 0.00 H new ATOM 416 N HIS A 31 11.637 3.567 0.115 1.00 0.00 N ATOM 417 CA HIS A 31 10.646 2.770 0.830 1.00 0.00 C ATOM 418 C HIS A 31 10.248 1.542 0.017 1.00 0.00 C ATOM 419 O HIS A 31 9.810 0.533 0.571 1.00 0.00 O ATOM 420 CB HIS A 31 9.410 3.614 1.141 1.00 0.00 C ATOM 421 CG HIS A 31 8.200 2.800 1.485 1.00 0.00 C ATOM 422 ND1 HIS A 31 7.860 2.467 2.779 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.248 2.251 0.694 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.751 1.749 2.770 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.359 1.604 1.517 1.00 0.00 N ATOM 0 H HIS A 31 11.331 4.512 -0.117 1.00 0.00 H new ATOM 0 HA HIS A 31 11.092 2.435 1.766 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.636 4.283 1.972 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.183 4.242 0.279 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.383 2.733 3.613 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.197 2.311 -0.383 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.250 1.349 3.639 1.00 0.00 H new ATOM 433 N HIS A 32 10.401 1.634 -1.300 1.00 0.00 N ATOM 434 CA HIS A 32 10.057 0.531 -2.189 1.00 0.00 C ATOM 435 C HIS A 32 10.935 -0.686 -1.911 1.00 0.00 C ATOM 436 O HIS A 32 10.448 -1.814 -1.841 1.00 0.00 O ATOM 437 CB HIS A 32 10.207 0.958 -3.649 1.00 0.00 C ATOM 438 CG HIS A 32 8.954 1.531 -4.237 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.776 1.720 -5.592 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.812 1.955 -3.647 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.580 2.238 -5.808 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.975 2.390 -4.644 1.00 0.00 N ATOM 0 H HIS A 32 10.761 2.462 -1.775 1.00 0.00 H new ATOM 0 HA HIS A 32 9.018 0.259 -2.003 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.004 1.698 -3.723 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.516 0.096 -4.241 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.461 1.495 -6.314 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.599 1.952 -2.588 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.167 2.494 -6.773 1.00 0.00 H new ATOM 450 N LYS A 33 12.233 -0.448 -1.752 1.00 0.00 N ATOM 451 CA LYS A 33 13.180 -1.523 -1.480 1.00 0.00 C ATOM 452 C LYS A 33 12.719 -2.369 -0.298 1.00 0.00 C ATOM 453 O LYS A 33 13.118 -3.526 -0.155 1.00 0.00 O ATOM 454 CB LYS A 33 14.569 -0.947 -1.198 1.00 0.00 C ATOM 455 CG LYS A 33 15.389 -0.694 -2.451 1.00 0.00 C ATOM 456 CD LYS A 33 15.193 0.720 -2.970 1.00 0.00 C ATOM 457 CE LYS A 33 16.211 1.679 -2.372 1.00 0.00 C ATOM 458 NZ LYS A 33 16.271 1.572 -0.888 1.00 0.00 N ATOM 0 H LYS A 33 12.653 0.480 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 33 13.230 -2.161 -2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.460 -0.011 -0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.113 -1.634 -0.550 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.445 -0.860 -2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.105 -1.409 -3.223 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.281 0.725 -4.056 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.186 1.061 -2.730 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.195 1.471 -2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.955 2.701 -2.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.913 2.299 -0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.320 1.712 -0.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 16.622 0.630 -0.622 1.00 0.00 H new ATOM 472 N LEU A 34 11.875 -1.787 0.547 1.00 0.00 N ATOM 473 CA LEU A 34 11.357 -2.488 1.717 1.00 0.00 C ATOM 474 C LEU A 34 10.334 -3.543 1.310 1.00 0.00 C ATOM 475 O LEU A 34 10.256 -4.613 1.915 1.00 0.00 O ATOM 476 CB LEU A 34 10.723 -1.494 2.692 1.00 0.00 C ATOM 477 CG LEU A 34 11.656 -0.426 3.263 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.872 0.578 4.094 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.755 -1.068 4.096 1.00 0.00 C ATOM 0 H LEU A 34 11.535 -0.831 0.444 1.00 0.00 H new ATOM 0 HA LEU A 34 12.191 -2.988 2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.898 -0.994 2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.293 -2.054 3.522 1.00 0.00 H new ATOM 0 HG LEU A 34 12.121 0.105 2.432 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.552 1.331 4.492 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.122 1.062 3.468 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.379 0.062 4.918 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.410 -0.293 4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.309 -1.625 4.920 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.335 -1.747 3.471 1.00 0.00 H new ATOM 491 N HIS A 35 9.551 -3.236 0.281 1.00 0.00 N ATOM 492 CA HIS A 35 8.533 -4.159 -0.208 1.00 0.00 C ATOM 493 C HIS A 35 9.175 -5.352 -0.910 1.00 0.00 C ATOM 494 O HIS A 35 8.942 -6.504 -0.539 1.00 0.00 O ATOM 495 CB HIS A 35 7.581 -3.442 -1.165 1.00 0.00 C ATOM 496 CG HIS A 35 6.453 -2.740 -0.474 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.364 -3.402 0.052 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.250 -1.425 -0.222 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.539 -2.526 0.596 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.054 -1.319 0.443 1.00 0.00 N ATOM 0 H HIS A 35 9.602 -2.355 -0.231 1.00 0.00 H new ATOM 0 HA HIS A 35 7.967 -4.524 0.649 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.146 -2.716 -1.750 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.171 -4.167 -1.867 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.218 -4.411 0.025 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.907 -0.612 -0.494 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.603 -2.757 1.083 1.00 0.00 H new