USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 193 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 72:sc= 0.44 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.191 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.902 X(o=-1.5,f=-1.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.23 K(o=-1.5,f=-3.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -1.22 K(o=-1.2,f=-2.9!) USER MOD Single : A 25 HIS : no HD1:sc= -0.539 K(o=-0.54,f=-1.3) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.251 X(o=-0.25,f=0) USER MOD Single : A 29 ASN : amide:sc=-0.00676 K(o=-0.0068,f=-1.6) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -7.674 -0.764 -1.860 1.00 0.00 N ATOM 136 CA TYR A 13 -6.790 0.354 -1.553 1.00 0.00 C ATOM 137 C TYR A 13 -5.641 -0.092 -0.654 1.00 0.00 C ATOM 138 O TYR A 13 -5.211 0.644 0.235 1.00 0.00 O ATOM 139 CB TYR A 13 -7.573 1.481 -0.878 1.00 0.00 C ATOM 140 CG TYR A 13 -8.910 1.762 -1.526 1.00 0.00 C ATOM 141 CD1 TYR A 13 -10.011 0.953 -1.274 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.072 2.838 -2.391 1.00 0.00 C ATOM 143 CE1 TYR A 13 -11.234 1.205 -1.864 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.292 3.099 -2.985 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.369 2.279 -2.719 1.00 0.00 C ATOM 146 OH TYR A 13 -12.586 2.535 -3.308 1.00 0.00 O ATOM 0 HA TYR A 13 -6.373 0.722 -2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.733 1.224 0.169 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.972 2.390 -0.895 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.909 0.112 -0.605 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.230 3.481 -2.602 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.079 0.565 -1.657 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.402 3.940 -3.654 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.512 3.327 -3.881 1.00 0.00 H new ATOM 156 N LYS A 14 -5.148 -1.302 -0.891 1.00 0.00 N ATOM 157 CA LYS A 14 -4.047 -1.848 -0.106 1.00 0.00 C ATOM 158 C LYS A 14 -2.705 -1.345 -0.627 1.00 0.00 C ATOM 159 O LYS A 14 -2.392 -1.491 -1.809 1.00 0.00 O ATOM 160 CB LYS A 14 -4.079 -3.378 -0.140 1.00 0.00 C ATOM 161 CG LYS A 14 -3.222 -4.028 0.932 1.00 0.00 C ATOM 162 CD LYS A 14 -2.730 -5.399 0.498 1.00 0.00 C ATOM 163 CE LYS A 14 -2.148 -6.178 1.667 1.00 0.00 C ATOM 164 NZ LYS A 14 -1.617 -7.503 1.241 1.00 0.00 N ATOM 0 H LYS A 14 -5.494 -1.924 -1.621 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.166 -1.511 0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.109 -3.714 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.742 -3.718 -1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.368 -3.388 1.154 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.798 -4.122 1.852 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.555 -5.961 0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.973 -5.286 -0.278 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.349 -5.598 2.128 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.917 -6.322 2.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.229 -8.003 2.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.385 -8.067 0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.866 -7.365 0.535 1.00 0.00 H new ATOM 178 N CYS A 15 -1.914 -0.755 0.263 1.00 0.00 N ATOM 179 CA CYS A 15 -0.604 -0.231 -0.107 1.00 0.00 C ATOM 180 C CYS A 15 0.378 -1.366 -0.381 1.00 0.00 C ATOM 181 O CYS A 15 0.813 -2.060 0.539 1.00 0.00 O ATOM 182 CB CYS A 15 -0.061 0.671 1.003 1.00 0.00 C ATOM 183 SG CYS A 15 1.729 0.993 0.891 1.00 0.00 S ATOM 0 H CYS A 15 -2.157 -0.628 1.245 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.719 0.355 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.593 1.622 0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.277 0.212 1.968 1.00 0.00 H new ATOM 0 HG CYS A 15 1.964 1.798 -0.102 1.00 0.00 H new ATOM 188 N SER A 16 0.723 -1.550 -1.651 1.00 0.00 N ATOM 189 CA SER A 16 1.650 -2.602 -2.047 1.00 0.00 C ATOM 190 C SER A 16 3.091 -2.102 -2.004 1.00 0.00 C ATOM 191 O SER A 16 3.897 -2.424 -2.875 1.00 0.00 O ATOM 192 CB SER A 16 1.315 -3.104 -3.453 1.00 0.00 C ATOM 193 OG SER A 16 0.273 -4.064 -3.417 1.00 0.00 O ATOM 0 H SER A 16 0.374 -0.983 -2.424 1.00 0.00 H new ATOM 0 HA SER A 16 1.548 -3.426 -1.340 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.018 -2.264 -4.081 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.203 -3.544 -3.907 1.00 0.00 H new ATOM 0 HG SER A 16 0.076 -4.368 -4.328 1.00 0.00 H new ATOM 199 N GLU A 17 3.405 -1.312 -0.982 1.00 0.00 N ATOM 200 CA GLU A 17 4.748 -0.765 -0.824 1.00 0.00 C ATOM 201 C GLU A 17 5.341 -1.159 0.526 1.00 0.00 C ATOM 202 O GLU A 17 6.539 -1.421 0.638 1.00 0.00 O ATOM 203 CB GLU A 17 4.722 0.759 -0.958 1.00 0.00 C ATOM 204 CG GLU A 17 4.135 1.244 -2.273 1.00 0.00 C ATOM 205 CD GLU A 17 2.622 1.149 -2.307 1.00 0.00 C ATOM 206 OE1 GLU A 17 1.957 2.045 -1.747 1.00 0.00 O ATOM 207 OE2 GLU A 17 2.103 0.176 -2.895 1.00 0.00 O ATOM 0 H GLU A 17 2.748 -1.037 -0.252 1.00 0.00 H new ATOM 0 HA GLU A 17 5.376 -1.180 -1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.143 1.178 -0.135 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.738 1.141 -0.860 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.434 2.279 -2.440 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.551 0.656 -3.091 1.00 0.00 H new ATOM 214 N CYS A 18 4.493 -1.197 1.548 1.00 0.00 N ATOM 215 CA CYS A 18 4.931 -1.556 2.892 1.00 0.00 C ATOM 216 C CYS A 18 3.998 -2.595 3.508 1.00 0.00 C ATOM 217 O CYS A 18 4.444 -3.522 4.183 1.00 0.00 O ATOM 218 CB CYS A 18 4.988 -0.313 3.782 1.00 0.00 C ATOM 219 SG CYS A 18 3.362 0.437 4.115 1.00 0.00 S ATOM 0 H CYS A 18 3.499 -0.984 1.471 1.00 0.00 H new ATOM 0 HA CYS A 18 5.929 -1.987 2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.455 -0.579 4.730 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.629 0.431 3.309 1.00 0.00 H new ATOM 0 HG CYS A 18 2.746 0.654 2.991 1.00 0.00 H new ATOM 224 N GLY A 19 2.700 -2.432 3.270 1.00 0.00 N ATOM 225 CA GLY A 19 1.725 -3.362 3.808 1.00 0.00 C ATOM 226 C GLY A 19 0.645 -2.668 4.615 1.00 0.00 C ATOM 227 O GLY A 19 0.390 -3.028 5.764 1.00 0.00 O ATOM 0 H GLY A 19 2.307 -1.673 2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.264 -3.914 2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.233 -4.092 4.439 1.00 0.00 H new ATOM 231 N LYS A 20 0.010 -1.669 4.013 1.00 0.00 N ATOM 232 CA LYS A 20 -1.048 -0.921 4.682 1.00 0.00 C ATOM 233 C LYS A 20 -2.367 -1.051 3.927 1.00 0.00 C ATOM 234 O LYS A 20 -2.395 -1.497 2.780 1.00 0.00 O ATOM 235 CB LYS A 20 -0.661 0.555 4.802 1.00 0.00 C ATOM 236 CG LYS A 20 -1.254 1.242 6.019 1.00 0.00 C ATOM 237 CD LYS A 20 -0.419 2.438 6.446 1.00 0.00 C ATOM 238 CE LYS A 20 -1.001 3.112 7.679 1.00 0.00 C ATOM 239 NZ LYS A 20 -0.727 2.334 8.919 1.00 0.00 N ATOM 0 H LYS A 20 0.209 -1.358 3.062 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.178 -1.339 5.680 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.425 0.635 4.843 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.985 1.081 3.904 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.270 1.568 5.795 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.321 0.531 6.843 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.601 2.115 6.654 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.366 3.157 5.628 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.581 4.113 7.778 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.077 3.229 7.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.140 2.827 9.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.150 1.388 8.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.300 2.244 9.052 1.00 0.00 H new ATOM 253 N ALA A 21 -3.458 -0.659 4.577 1.00 0.00 N ATOM 254 CA ALA A 21 -4.779 -0.729 3.966 1.00 0.00 C ATOM 255 C ALA A 21 -5.654 0.436 4.416 1.00 0.00 C ATOM 256 O ALA A 21 -5.513 0.937 5.532 1.00 0.00 O ATOM 257 CB ALA A 21 -5.446 -2.054 4.302 1.00 0.00 C ATOM 0 H ALA A 21 -3.453 -0.289 5.528 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.657 -0.661 2.885 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.432 -2.093 3.839 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.836 -2.875 3.925 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.549 -2.146 5.383 1.00 0.00 H new ATOM 263 N PHE A 22 -6.559 0.863 3.541 1.00 0.00 N ATOM 264 CA PHE A 22 -7.457 1.970 3.848 1.00 0.00 C ATOM 265 C PHE A 22 -8.834 1.740 3.233 1.00 0.00 C ATOM 266 O PHE A 22 -8.957 1.142 2.164 1.00 0.00 O ATOM 267 CB PHE A 22 -6.870 3.287 3.335 1.00 0.00 C ATOM 268 CG PHE A 22 -5.389 3.408 3.552 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.496 2.928 2.608 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.890 4.002 4.700 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.132 3.039 2.803 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.527 4.115 4.901 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.647 3.632 3.952 1.00 0.00 C ATOM 0 H PHE A 22 -6.690 0.459 2.614 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.567 2.026 4.931 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.082 3.379 2.270 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.371 4.117 3.833 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.870 2.461 1.709 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.573 4.381 5.446 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.447 2.663 2.058 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.150 4.581 5.800 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.582 3.718 4.108 1.00 0.00 H new ATOM 283 N HIS A 23 -9.868 2.219 3.917 1.00 0.00 N ATOM 284 CA HIS A 23 -11.238 2.067 3.439 1.00 0.00 C ATOM 285 C HIS A 23 -11.560 3.108 2.371 1.00 0.00 C ATOM 286 O HIS A 23 -12.304 2.835 1.429 1.00 0.00 O ATOM 287 CB HIS A 23 -12.223 2.190 4.601 1.00 0.00 C ATOM 288 CG HIS A 23 -12.160 3.512 5.302 1.00 0.00 C ATOM 289 ND1 HIS A 23 -11.114 3.881 6.121 1.00 0.00 N ATOM 290 CD2 HIS A 23 -13.022 4.556 5.301 1.00 0.00 C ATOM 291 CE1 HIS A 23 -11.335 5.094 6.594 1.00 0.00 C ATOM 292 NE2 HIS A 23 -12.487 5.527 6.112 1.00 0.00 N ATOM 0 H HIS A 23 -9.784 2.716 4.804 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.333 1.076 2.995 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.235 2.034 4.227 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.024 1.396 5.321 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.956 4.614 4.763 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.685 5.640 7.262 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.910 6.434 6.310 1.00 0.00 H new ATOM 300 N ARG A 24 -10.996 4.301 2.526 1.00 0.00 N ATOM 301 CA ARG A 24 -11.225 5.383 1.576 1.00 0.00 C ATOM 302 C ARG A 24 -10.028 5.551 0.645 1.00 0.00 C ATOM 303 O ARG A 24 -8.886 5.302 1.033 1.00 0.00 O ATOM 304 CB ARG A 24 -11.495 6.693 2.319 1.00 0.00 C ATOM 305 CG ARG A 24 -12.950 6.881 2.713 1.00 0.00 C ATOM 306 CD ARG A 24 -13.330 8.353 2.758 1.00 0.00 C ATOM 307 NE ARG A 24 -12.471 9.113 3.663 1.00 0.00 N ATOM 308 CZ ARG A 24 -12.376 10.437 3.647 1.00 0.00 C ATOM 309 NH1 ARG A 24 -13.083 11.146 2.777 1.00 0.00 N ATOM 310 NH2 ARG A 24 -11.573 11.057 4.502 1.00 0.00 N ATOM 0 H ARG A 24 -10.377 4.543 3.300 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.098 5.127 0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.877 6.726 3.216 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.187 7.528 1.690 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.591 6.360 2.001 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.125 6.429 3.689 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.264 8.775 1.755 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.368 8.450 3.077 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.914 8.598 4.345 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.702 10.674 2.118 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.008 12.163 2.767 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.027 10.516 5.173 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.501 12.074 4.488 1.00 0.00 H new ATOM 324 N HIS A 25 -10.298 5.975 -0.586 1.00 0.00 N ATOM 325 CA HIS A 25 -9.243 6.176 -1.574 1.00 0.00 C ATOM 326 C HIS A 25 -8.300 7.294 -1.140 1.00 0.00 C ATOM 327 O HIS A 25 -7.078 7.149 -1.202 1.00 0.00 O ATOM 328 CB HIS A 25 -9.849 6.505 -2.938 1.00 0.00 C ATOM 329 CG HIS A 25 -8.990 6.085 -4.092 1.00 0.00 C ATOM 330 ND1 HIS A 25 -9.478 5.396 -5.182 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.669 6.263 -4.322 1.00 0.00 C ATOM 332 CE1 HIS A 25 -8.493 5.166 -6.031 1.00 0.00 C ATOM 333 NE2 HIS A 25 -7.385 5.683 -5.533 1.00 0.00 N ATOM 0 H HIS A 25 -11.237 6.186 -0.923 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.671 5.251 -1.653 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.820 6.017 -3.022 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.025 7.579 -2.999 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.968 6.768 -3.673 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -8.579 4.644 -6.972 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.467 5.656 -5.976 1.00 0.00 H new ATOM 341 N THR A 26 -8.874 8.410 -0.702 1.00 0.00 N ATOM 342 CA THR A 26 -8.085 9.553 -0.261 1.00 0.00 C ATOM 343 C THR A 26 -7.026 9.132 0.752 1.00 0.00 C ATOM 344 O THR A 26 -5.884 9.590 0.699 1.00 0.00 O ATOM 345 CB THR A 26 -8.975 10.642 0.366 1.00 0.00 C ATOM 346 OG1 THR A 26 -8.171 11.748 0.791 1.00 0.00 O ATOM 347 CG2 THR A 26 -9.753 10.089 1.551 1.00 0.00 C ATOM 0 H THR A 26 -9.883 8.546 -0.643 1.00 0.00 H new ATOM 0 HA THR A 26 -7.596 9.960 -1.146 1.00 0.00 H new ATOM 0 HB THR A 26 -9.685 10.979 -0.389 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.745 12.437 1.187 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.375 10.876 1.978 1.00 0.00 H new ATOM 0 HG22 THR A 26 -10.386 9.267 1.219 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.056 9.727 2.307 1.00 0.00 H new ATOM 355 N HIS A 27 -7.413 8.258 1.676 1.00 0.00 N ATOM 356 CA HIS A 27 -6.495 7.774 2.701 1.00 0.00 C ATOM 357 C HIS A 27 -5.304 7.059 2.071 1.00 0.00 C ATOM 358 O HIS A 27 -4.152 7.335 2.409 1.00 0.00 O ATOM 359 CB HIS A 27 -7.222 6.830 3.661 1.00 0.00 C ATOM 360 CG HIS A 27 -7.933 7.538 4.773 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.283 6.921 5.955 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.358 8.819 4.878 1.00 0.00 C ATOM 363 CE1 HIS A 27 -8.894 7.791 6.739 1.00 0.00 C ATOM 364 NE2 HIS A 27 -8.953 8.951 6.109 1.00 0.00 N ATOM 0 H HIS A 27 -8.355 7.871 1.736 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.125 8.635 3.259 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.944 6.238 3.098 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.501 6.133 4.088 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.249 9.593 4.133 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.280 7.589 7.727 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.372 9.805 6.477 1.00 0.00 H new ATOM 372 N LEU A 28 -5.588 6.140 1.156 1.00 0.00 N ATOM 373 CA LEU A 28 -4.540 5.384 0.478 1.00 0.00 C ATOM 374 C LEU A 28 -3.517 6.321 -0.156 1.00 0.00 C ATOM 375 O LEU A 28 -2.313 6.173 0.051 1.00 0.00 O ATOM 376 CB LEU A 28 -5.149 4.476 -0.591 1.00 0.00 C ATOM 377 CG LEU A 28 -4.159 3.808 -1.546 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.217 2.890 -0.783 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.901 3.034 -2.627 1.00 0.00 C ATOM 0 H LEU A 28 -6.536 5.900 0.866 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.031 4.769 1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.725 3.696 -0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.852 5.064 -1.181 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.565 4.586 -2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.520 2.424 -1.479 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.661 3.470 -0.047 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.794 2.117 -0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.181 2.565 -3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.520 2.265 -2.164 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.534 3.717 -3.194 1.00 0.00 H new ATOM 391 N ASN A 29 -4.005 7.287 -0.928 1.00 0.00 N ATOM 392 CA ASN A 29 -3.133 8.249 -1.591 1.00 0.00 C ATOM 393 C ASN A 29 -2.342 9.061 -0.570 1.00 0.00 C ATOM 394 O ASN A 29 -1.114 9.118 -0.626 1.00 0.00 O ATOM 395 CB ASN A 29 -3.955 9.187 -2.478 1.00 0.00 C ATOM 396 CG ASN A 29 -3.099 9.927 -3.487 1.00 0.00 C ATOM 397 OD1 ASN A 29 -1.881 9.755 -3.528 1.00 0.00 O ATOM 398 ND2 ASN A 29 -3.734 10.756 -4.307 1.00 0.00 N ATOM 0 H ASN A 29 -4.999 7.424 -1.110 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.429 7.695 -2.212 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.716 8.611 -3.004 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.479 9.909 -1.851 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.210 11.282 -5.007 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.745 10.867 -4.237 1.00 0.00 H new ATOM 405 N GLU A 30 -3.055 9.686 0.362 1.00 0.00 N ATOM 406 CA GLU A 30 -2.419 10.494 1.396 1.00 0.00 C ATOM 407 C GLU A 30 -1.212 9.770 1.986 1.00 0.00 C ATOM 408 O GLU A 30 -0.168 10.377 2.229 1.00 0.00 O ATOM 409 CB GLU A 30 -3.421 10.825 2.504 1.00 0.00 C ATOM 410 CG GLU A 30 -4.493 11.815 2.080 1.00 0.00 C ATOM 411 CD GLU A 30 -3.962 13.230 1.952 1.00 0.00 C ATOM 412 OE1 GLU A 30 -3.392 13.556 0.890 1.00 0.00 O ATOM 413 OE2 GLU A 30 -4.118 14.010 2.914 1.00 0.00 O ATOM 0 H GLU A 30 -4.073 9.648 0.422 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.076 11.421 0.937 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.900 9.904 2.836 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.882 11.231 3.360 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.915 11.501 1.125 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.305 11.800 2.807 1.00 0.00 H new ATOM 420 N HIS A 31 -1.362 8.470 2.215 1.00 0.00 N ATOM 421 CA HIS A 31 -0.285 7.663 2.776 1.00 0.00 C ATOM 422 C HIS A 31 0.858 7.511 1.777 1.00 0.00 C ATOM 423 O HIS A 31 2.006 7.840 2.078 1.00 0.00 O ATOM 424 CB HIS A 31 -0.809 6.285 3.181 1.00 0.00 C ATOM 425 CG HIS A 31 0.275 5.293 3.472 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.018 5.309 4.634 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.738 4.250 2.745 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.893 4.320 4.608 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.744 3.662 3.472 1.00 0.00 N ATOM 0 H HIS A 31 -2.219 7.953 2.021 1.00 0.00 H new ATOM 0 HA HIS A 31 0.094 8.174 3.661 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.440 6.390 4.064 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.441 5.897 2.382 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.383 3.938 1.774 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.608 4.089 5.383 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.288 2.849 3.182 1.00 0.00 H new ATOM 437 N ARG A 32 0.536 7.012 0.588 1.00 0.00 N ATOM 438 CA ARG A 32 1.537 6.815 -0.454 1.00 0.00 C ATOM 439 C ARG A 32 2.498 7.999 -0.515 1.00 0.00 C ATOM 440 O ARG A 32 3.631 7.867 -0.977 1.00 0.00 O ATOM 441 CB ARG A 32 0.858 6.624 -1.812 1.00 0.00 C ATOM 442 CG ARG A 32 0.230 5.252 -1.991 1.00 0.00 C ATOM 443 CD ARG A 32 -0.979 5.308 -2.912 1.00 0.00 C ATOM 444 NE ARG A 32 -1.358 3.985 -3.399 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.783 3.392 -4.439 1.00 0.00 C ATOM 446 NH1 ARG A 32 0.193 4.001 -5.097 1.00 0.00 N ATOM 447 NH2 ARG A 32 -1.184 2.186 -4.822 1.00 0.00 N ATOM 0 H ARG A 32 -0.410 6.737 0.322 1.00 0.00 H new ATOM 0 HA ARG A 32 2.108 5.919 -0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.088 7.386 -1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.592 6.784 -2.602 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.969 4.563 -2.400 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.069 4.858 -1.020 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.820 5.753 -2.380 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.759 5.957 -3.760 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.106 3.489 -2.914 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.504 4.927 -4.805 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.633 3.543 -5.895 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.934 1.714 -4.317 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.742 1.731 -5.621 1.00 0.00 H new ATOM 461 N ARG A 33 2.036 9.154 -0.047 1.00 0.00 N ATOM 462 CA ARG A 33 2.854 10.361 -0.051 1.00 0.00 C ATOM 463 C ARG A 33 4.226 10.089 0.559 1.00 0.00 C ATOM 464 O ARG A 33 5.248 10.536 0.036 1.00 0.00 O ATOM 465 CB ARG A 33 2.153 11.480 0.722 1.00 0.00 C ATOM 466 CG ARG A 33 0.852 11.937 0.084 1.00 0.00 C ATOM 467 CD ARG A 33 0.187 13.036 0.899 1.00 0.00 C ATOM 468 NE ARG A 33 0.849 14.326 0.721 1.00 0.00 N ATOM 469 CZ ARG A 33 0.601 15.144 -0.296 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.288 14.808 -1.221 1.00 0.00 N ATOM 471 NH2 ARG A 33 1.243 16.301 -0.390 1.00 0.00 N ATOM 0 H ARG A 33 1.100 9.279 0.339 1.00 0.00 H new ATOM 0 HA ARG A 33 2.991 10.674 -1.086 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.950 11.137 1.737 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.828 12.332 0.803 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.048 12.299 -0.925 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.173 11.089 -0.008 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.859 13.122 0.606 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.201 12.764 1.954 1.00 0.00 H new ATOM 0 HE ARG A 33 1.539 14.614 1.415 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.784 13.919 -1.153 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.476 15.438 -2.001 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.928 16.563 0.319 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.052 16.928 -1.171 1.00 0.00 H new ATOM 485 N ILE A 34 4.241 9.356 1.667 1.00 0.00 N ATOM 486 CA ILE A 34 5.487 9.025 2.347 1.00 0.00 C ATOM 487 C ILE A 34 6.345 8.091 1.500 1.00 0.00 C ATOM 488 O ILE A 34 7.550 7.966 1.721 1.00 0.00 O ATOM 489 CB ILE A 34 5.225 8.365 3.713 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.586 6.988 3.524 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.335 9.254 4.569 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.931 6.006 4.622 1.00 0.00 C ATOM 0 H ILE A 34 3.404 8.980 2.113 1.00 0.00 H new ATOM 0 HA ILE A 34 6.020 9.963 2.502 1.00 0.00 H new ATOM 0 HB ILE A 34 6.178 8.236 4.226 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.503 7.102 3.477 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.905 6.577 2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.159 8.774 5.531 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.825 10.215 4.727 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.383 9.411 4.062 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.444 5.052 4.423 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.011 5.862 4.655 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.587 6.396 5.580 1.00 0.00 H new ATOM 504 N HIS A 35 5.716 7.439 0.527 1.00 0.00 N ATOM 505 CA HIS A 35 6.422 6.517 -0.356 1.00 0.00 C ATOM 506 C HIS A 35 6.985 7.252 -1.569 1.00 0.00 C ATOM 507 O HIS A 35 8.015 6.862 -2.121 1.00 0.00 O ATOM 508 CB HIS A 35 5.486 5.397 -0.812 1.00 0.00 C ATOM 509 CG HIS A 35 5.274 4.335 0.223 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.296 3.821 0.993 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.150 3.691 0.613 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.809 2.905 1.812 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.508 2.808 1.602 1.00 0.00 N ATOM 0 H HIS A 35 4.720 7.532 0.330 1.00 0.00 H new ATOM 0 HA HIS A 35 7.252 6.082 0.201 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.522 5.828 -1.082 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.893 4.938 -1.713 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.156 3.843 0.220 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.378 2.333 2.530 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.873 2.180 2.094 1.00 0.00 H new ATOM 521 N THR A 36 6.303 8.316 -1.980 1.00 0.00 N ATOM 522 CA THR A 36 6.733 9.103 -3.128 1.00 0.00 C ATOM 523 C THR A 36 7.575 10.297 -2.692 1.00 0.00 C ATOM 524 O THR A 36 7.310 10.911 -1.659 1.00 0.00 O ATOM 525 CB THR A 36 5.530 9.609 -3.946 1.00 0.00 C ATOM 526 OG1 THR A 36 5.961 10.024 -5.247 1.00 0.00 O ATOM 527 CG2 THR A 36 4.845 10.769 -3.239 1.00 0.00 C ATOM 0 H THR A 36 5.450 8.653 -1.534 1.00 0.00 H new ATOM 0 HA THR A 36 7.336 8.445 -3.753 1.00 0.00 H new ATOM 0 HB THR A 36 4.816 8.791 -4.045 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.190 10.343 -5.761 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.999 11.110 -3.835 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.492 10.442 -2.261 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.553 11.588 -3.113 1.00 0.00 H new