USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 20:sc= -1.88 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.24 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.967 K(o=-7.8,f=-9.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.14! C(o=-7.8!,f=-9.5!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 25 LYS NZ :NH3+ 138:sc= 0.728 (180deg=-0.128) USER MOD Single : A 16 SER OG : rot -55:sc= 0.0387 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0104 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.679 K(o=-0.68,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.988 -3.358 3.813 1.00 0.00 N ATOM 144 CA TYR A 13 -4.911 -2.407 3.565 1.00 0.00 C ATOM 145 C TYR A 13 -3.823 -2.527 4.628 1.00 0.00 C ATOM 146 O TYR A 13 -3.878 -1.866 5.664 1.00 0.00 O ATOM 147 CB TYR A 13 -5.459 -0.980 3.538 1.00 0.00 C ATOM 148 CG TYR A 13 -6.859 -0.879 2.978 1.00 0.00 C ATOM 149 CD1 TYR A 13 -7.180 -1.447 1.751 1.00 0.00 C ATOM 150 CD2 TYR A 13 -7.862 -0.215 3.674 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.459 -1.358 1.234 1.00 0.00 C ATOM 152 CE2 TYR A 13 -9.143 -0.122 3.166 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.436 -0.694 1.946 1.00 0.00 C ATOM 154 OH TYR A 13 -10.711 -0.602 1.436 1.00 0.00 O ATOM 0 HA TYR A 13 -4.472 -2.638 2.595 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.452 -0.578 4.551 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.793 -0.355 2.943 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.417 -1.967 1.191 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.636 0.236 4.629 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.692 -1.805 0.279 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.911 0.396 3.721 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.278 -0.104 2.061 1.00 0.00 H new ATOM 164 N GLU A 14 -2.834 -3.374 4.361 1.00 0.00 N ATOM 165 CA GLU A 14 -1.733 -3.580 5.294 1.00 0.00 C ATOM 166 C GLU A 14 -0.516 -2.752 4.891 1.00 0.00 C ATOM 167 O GLU A 14 -0.055 -2.819 3.751 1.00 0.00 O ATOM 168 CB GLU A 14 -1.357 -5.063 5.355 1.00 0.00 C ATOM 169 CG GLU A 14 -0.803 -5.495 6.702 1.00 0.00 C ATOM 170 CD GLU A 14 0.150 -6.669 6.590 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.307 -7.772 6.223 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.353 -6.486 6.871 1.00 0.00 O ATOM 0 H GLU A 14 -2.773 -3.928 3.507 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.062 -3.255 6.281 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.238 -5.662 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.617 -5.274 4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.286 -4.654 7.165 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.628 -5.763 7.361 1.00 0.00 H new ATOM 179 N CYS A 15 0.000 -1.972 5.835 1.00 0.00 N ATOM 180 CA CYS A 15 1.162 -1.129 5.580 1.00 0.00 C ATOM 181 C CYS A 15 2.350 -1.967 5.117 1.00 0.00 C ATOM 182 O CYS A 15 2.802 -2.867 5.824 1.00 0.00 O ATOM 183 CB CYS A 15 1.536 -0.346 6.840 1.00 0.00 C ATOM 184 SG CYS A 15 2.865 0.874 6.590 1.00 0.00 S ATOM 0 H CYS A 15 -0.368 -1.906 6.784 1.00 0.00 H new ATOM 0 HA CYS A 15 0.904 -0.427 4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.650 0.169 7.211 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.844 -1.049 7.614 1.00 0.00 H new ATOM 0 HG CYS A 15 2.965 1.154 5.324 1.00 0.00 H new ATOM 189 N SER A 16 2.852 -1.663 3.924 1.00 0.00 N ATOM 190 CA SER A 16 3.985 -2.390 3.364 1.00 0.00 C ATOM 191 C SER A 16 5.303 -1.844 3.906 1.00 0.00 C ATOM 192 O SER A 16 6.292 -1.747 3.181 1.00 0.00 O ATOM 193 CB SER A 16 3.973 -2.299 1.837 1.00 0.00 C ATOM 194 OG SER A 16 4.749 -3.334 1.258 1.00 0.00 O ATOM 0 H SER A 16 2.492 -0.918 3.327 1.00 0.00 H new ATOM 0 HA SER A 16 3.895 -3.435 3.660 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.947 -2.363 1.474 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.362 -1.330 1.524 1.00 0.00 H new ATOM 0 HG SER A 16 5.658 -3.306 1.624 1.00 0.00 H new ATOM 200 N GLU A 17 5.306 -1.488 5.187 1.00 0.00 N ATOM 201 CA GLU A 17 6.501 -0.951 5.827 1.00 0.00 C ATOM 202 C GLU A 17 6.774 -1.658 7.151 1.00 0.00 C ATOM 203 O GLU A 17 7.894 -2.097 7.414 1.00 0.00 O ATOM 204 CB GLU A 17 6.348 0.554 6.061 1.00 0.00 C ATOM 205 CG GLU A 17 6.238 1.361 4.779 1.00 0.00 C ATOM 206 CD GLU A 17 7.587 1.818 4.259 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.606 1.202 4.636 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.624 2.789 3.475 1.00 0.00 O ATOM 0 H GLU A 17 4.495 -1.562 5.801 1.00 0.00 H new ATOM 0 HA GLU A 17 7.347 -1.124 5.162 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.460 0.730 6.669 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.203 0.913 6.634 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.744 0.759 4.016 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.607 2.232 4.956 1.00 0.00 H new ATOM 215 N CYS A 18 5.743 -1.763 7.983 1.00 0.00 N ATOM 216 CA CYS A 18 5.870 -2.415 9.280 1.00 0.00 C ATOM 217 C CYS A 18 5.108 -3.737 9.302 1.00 0.00 C ATOM 218 O CYS A 18 5.652 -4.773 9.681 1.00 0.00 O ATOM 219 CB CYS A 18 5.351 -1.497 10.389 1.00 0.00 C ATOM 220 SG CYS A 18 3.706 -0.787 10.056 1.00 0.00 S ATOM 0 H CYS A 18 4.810 -1.404 7.781 1.00 0.00 H new ATOM 0 HA CYS A 18 6.926 -2.622 9.452 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.311 -2.059 11.322 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.063 -0.685 10.537 1.00 0.00 H new ATOM 0 HG CYS A 18 3.705 -0.227 8.883 1.00 0.00 H new ATOM 225 N GLY A 19 3.844 -3.692 8.891 1.00 0.00 N ATOM 226 CA GLY A 19 3.028 -4.892 8.870 1.00 0.00 C ATOM 227 C GLY A 19 1.749 -4.737 9.669 1.00 0.00 C ATOM 228 O GLY A 19 1.334 -5.655 10.376 1.00 0.00 O ATOM 0 H GLY A 19 3.371 -2.846 8.572 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.780 -5.141 7.838 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.604 -5.726 9.270 1.00 0.00 H new ATOM 232 N LYS A 20 1.122 -3.571 9.558 1.00 0.00 N ATOM 233 CA LYS A 20 -0.118 -3.297 10.275 1.00 0.00 C ATOM 234 C LYS A 20 -1.308 -3.293 9.321 1.00 0.00 C ATOM 235 O LYS A 20 -1.267 -2.663 8.264 1.00 0.00 O ATOM 236 CB LYS A 20 -0.026 -1.951 10.998 1.00 0.00 C ATOM 237 CG LYS A 20 -0.898 -1.867 12.239 1.00 0.00 C ATOM 238 CD LYS A 20 -0.496 -0.700 13.125 1.00 0.00 C ATOM 239 CE LYS A 20 -1.479 -0.504 14.268 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.258 0.789 14.974 1.00 0.00 N ATOM 0 H LYS A 20 1.452 -2.800 8.978 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.266 -4.088 11.010 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.011 -1.769 11.280 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.313 -1.157 10.308 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.942 -1.759 11.945 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.821 -2.797 12.803 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.502 -0.874 13.528 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.444 0.211 12.528 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.497 -0.537 13.881 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.381 -1.326 14.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.948 0.885 15.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.295 0.811 15.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.377 1.575 14.304 1.00 0.00 H new ATOM 254 N ALA A 21 -2.368 -3.998 9.702 1.00 0.00 N ATOM 255 CA ALA A 21 -3.571 -4.073 8.883 1.00 0.00 C ATOM 256 C ALA A 21 -4.650 -3.129 9.404 1.00 0.00 C ATOM 257 O ALA A 21 -5.047 -3.206 10.567 1.00 0.00 O ATOM 258 CB ALA A 21 -4.093 -5.501 8.840 1.00 0.00 C ATOM 0 H ALA A 21 -2.418 -4.526 10.573 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.311 -3.763 7.871 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.992 -5.541 8.225 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.332 -6.154 8.414 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.330 -5.832 9.851 1.00 0.00 H new ATOM 264 N PHE A 22 -5.120 -2.238 8.537 1.00 0.00 N ATOM 265 CA PHE A 22 -6.152 -1.278 8.910 1.00 0.00 C ATOM 266 C PHE A 22 -7.433 -1.521 8.118 1.00 0.00 C ATOM 267 O PHE A 22 -7.389 -1.918 6.953 1.00 0.00 O ATOM 268 CB PHE A 22 -5.657 0.151 8.677 1.00 0.00 C ATOM 269 CG PHE A 22 -4.278 0.403 9.217 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.159 0.148 8.441 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.102 0.896 10.500 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.889 0.379 8.936 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.834 1.129 11.000 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.727 0.871 10.216 1.00 0.00 C ATOM 0 H PHE A 22 -4.802 -2.161 7.571 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.371 -1.411 9.970 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.663 0.359 7.607 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.354 0.849 9.142 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.280 -0.235 7.439 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.965 1.101 11.116 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.024 0.175 8.322 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.710 1.512 12.002 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.736 1.054 10.603 1.00 0.00 H new ATOM 284 N ILE A 23 -8.572 -1.279 8.758 1.00 0.00 N ATOM 285 CA ILE A 23 -9.865 -1.470 8.113 1.00 0.00 C ATOM 286 C ILE A 23 -10.145 -0.363 7.102 1.00 0.00 C ATOM 287 O ILE A 23 -10.664 -0.618 6.016 1.00 0.00 O ATOM 288 CB ILE A 23 -11.008 -1.509 9.144 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.352 -1.714 8.442 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.024 -0.229 9.966 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.728 -3.169 8.270 1.00 0.00 C ATOM 0 H ILE A 23 -8.626 -0.950 9.722 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.820 -2.428 7.595 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.840 -2.349 9.818 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.132 -1.211 9.014 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.317 -1.238 7.462 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.837 -0.272 10.690 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.075 -0.122 10.492 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.171 0.626 9.306 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.692 -3.239 7.765 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.968 -3.673 7.673 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.795 -3.645 9.248 1.00 0.00 H new ATOM 303 N GLN A 24 -9.795 0.866 7.468 1.00 0.00 N ATOM 304 CA GLN A 24 -10.007 2.012 6.592 1.00 0.00 C ATOM 305 C GLN A 24 -8.700 2.448 5.938 1.00 0.00 C ATOM 306 O GLN A 24 -7.673 2.578 6.605 1.00 0.00 O ATOM 307 CB GLN A 24 -10.611 3.177 7.379 1.00 0.00 C ATOM 308 CG GLN A 24 -11.998 2.887 7.928 1.00 0.00 C ATOM 309 CD GLN A 24 -12.858 4.131 8.029 1.00 0.00 C ATOM 310 OE1 GLN A 24 -13.246 4.715 7.018 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.160 4.544 9.255 1.00 0.00 N ATOM 0 H GLN A 24 -9.364 1.093 8.364 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.702 1.713 5.807 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.947 3.428 8.206 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.661 4.054 6.733 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.494 2.159 7.286 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.906 2.432 8.914 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.817 4.029 10.066 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.735 5.376 9.386 1.00 0.00 H new ATOM 320 N LYS A 25 -8.745 2.672 4.629 1.00 0.00 N ATOM 321 CA LYS A 25 -7.565 3.093 3.884 1.00 0.00 C ATOM 322 C LYS A 25 -6.971 4.366 4.480 1.00 0.00 C ATOM 323 O LYS A 25 -5.757 4.471 4.659 1.00 0.00 O ATOM 324 CB LYS A 25 -7.920 3.324 2.414 1.00 0.00 C ATOM 325 CG LYS A 25 -7.911 2.056 1.579 1.00 0.00 C ATOM 326 CD LYS A 25 -7.532 2.341 0.135 1.00 0.00 C ATOM 327 CE LYS A 25 -7.280 1.056 -0.639 1.00 0.00 C ATOM 328 NZ LYS A 25 -8.521 0.544 -1.283 1.00 0.00 N ATOM 0 H LYS A 25 -9.587 2.569 4.062 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.821 2.299 3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.908 3.781 2.355 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.214 4.036 1.986 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.207 1.343 2.007 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.896 1.590 1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.329 2.907 -0.347 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.638 2.964 0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.522 1.234 -1.402 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.882 0.298 0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.302 0.212 -2.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.903 -0.245 -0.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.227 1.307 -1.332 1.00 0.00 H new ATOM 342 N SER A 26 -7.834 5.329 4.787 1.00 0.00 N ATOM 343 CA SER A 26 -7.393 6.595 5.361 1.00 0.00 C ATOM 344 C SER A 26 -6.510 6.360 6.582 1.00 0.00 C ATOM 345 O SER A 26 -5.470 6.999 6.744 1.00 0.00 O ATOM 346 CB SER A 26 -8.601 7.451 5.748 1.00 0.00 C ATOM 347 OG SER A 26 -8.192 8.676 6.331 1.00 0.00 O ATOM 0 H SER A 26 -8.842 5.257 4.648 1.00 0.00 H new ATOM 0 HA SER A 26 -6.808 7.123 4.608 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.208 7.650 4.865 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.229 6.903 6.450 1.00 0.00 H new ATOM 0 HG SER A 26 -8.982 9.205 6.568 1.00 0.00 H new ATOM 353 N THR A 27 -6.932 5.437 7.441 1.00 0.00 N ATOM 354 CA THR A 27 -6.181 5.117 8.649 1.00 0.00 C ATOM 355 C THR A 27 -4.766 4.662 8.312 1.00 0.00 C ATOM 356 O THR A 27 -3.842 4.829 9.110 1.00 0.00 O ATOM 357 CB THR A 27 -6.880 4.016 9.469 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.221 4.413 9.780 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.119 3.734 10.756 1.00 0.00 C ATOM 0 H THR A 27 -7.790 4.898 7.322 1.00 0.00 H new ATOM 0 HA THR A 27 -6.135 6.029 9.244 1.00 0.00 H new ATOM 0 HB THR A 27 -6.900 3.106 8.870 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.659 3.707 10.300 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.632 2.953 11.318 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.108 3.404 10.516 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.071 4.642 11.357 1.00 0.00 H new ATOM 367 N LEU A 28 -4.601 4.086 7.126 1.00 0.00 N ATOM 368 CA LEU A 28 -3.296 3.608 6.683 1.00 0.00 C ATOM 369 C LEU A 28 -2.464 4.749 6.106 1.00 0.00 C ATOM 370 O LEU A 28 -1.387 5.062 6.612 1.00 0.00 O ATOM 371 CB LEU A 28 -3.464 2.505 5.636 1.00 0.00 C ATOM 372 CG LEU A 28 -2.297 2.316 4.667 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.057 1.841 5.409 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.671 1.334 3.566 1.00 0.00 C ATOM 0 H LEU A 28 -5.354 3.939 6.454 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.772 3.203 7.549 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.635 1.562 6.155 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.362 2.717 5.055 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.073 3.279 4.207 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.237 1.712 4.702 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.777 2.580 6.159 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.268 0.890 5.898 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.828 1.212 2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.923 0.370 4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.530 1.716 3.014 1.00 0.00 H new ATOM 386 N SER A 29 -2.973 5.368 5.046 1.00 0.00 N ATOM 387 CA SER A 29 -2.276 6.474 4.400 1.00 0.00 C ATOM 388 C SER A 29 -1.757 7.468 5.434 1.00 0.00 C ATOM 389 O SER A 29 -0.660 8.009 5.295 1.00 0.00 O ATOM 390 CB SER A 29 -3.207 7.185 3.415 1.00 0.00 C ATOM 391 OG SER A 29 -3.750 6.273 2.476 1.00 0.00 O ATOM 0 H SER A 29 -3.865 5.123 4.616 1.00 0.00 H new ATOM 0 HA SER A 29 -1.425 6.066 3.855 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.014 7.673 3.961 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.658 7.967 2.891 1.00 0.00 H new ATOM 0 HG SER A 29 -4.342 6.752 1.860 1.00 0.00 H new ATOM 397 N MET A 30 -2.553 7.703 6.472 1.00 0.00 N ATOM 398 CA MET A 30 -2.174 8.631 7.531 1.00 0.00 C ATOM 399 C MET A 30 -1.123 8.010 8.446 1.00 0.00 C ATOM 400 O MET A 30 -0.326 8.719 9.062 1.00 0.00 O ATOM 401 CB MET A 30 -3.403 9.036 8.347 1.00 0.00 C ATOM 402 CG MET A 30 -3.975 7.905 9.186 1.00 0.00 C ATOM 403 SD MET A 30 -3.165 7.752 10.790 1.00 0.00 S ATOM 404 CE MET A 30 -4.480 8.279 11.886 1.00 0.00 C ATOM 0 H MET A 30 -3.464 7.264 6.602 1.00 0.00 H new ATOM 0 HA MET A 30 -1.747 9.520 7.067 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.137 9.865 9.003 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.175 9.401 7.669 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.041 8.073 9.336 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.874 6.966 8.641 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.132 8.239 12.918 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.771 9.300 11.641 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.339 7.619 11.767 1.00 0.00 H new ATOM 414 N HIS A 31 -1.128 6.684 8.532 1.00 0.00 N ATOM 415 CA HIS A 31 -0.174 5.968 9.373 1.00 0.00 C ATOM 416 C HIS A 31 1.194 5.896 8.701 1.00 0.00 C ATOM 417 O HIS A 31 2.217 6.172 9.327 1.00 0.00 O ATOM 418 CB HIS A 31 -0.684 4.558 9.672 1.00 0.00 C ATOM 419 CG HIS A 31 0.410 3.566 9.918 1.00 0.00 C ATOM 420 ND1 HIS A 31 0.772 3.141 11.179 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.223 2.912 9.055 1.00 0.00 C ATOM 422 CE1 HIS A 31 1.761 2.270 11.081 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.053 2.114 9.803 1.00 0.00 N ATOM 0 H HIS A 31 -1.782 6.083 8.030 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.070 6.515 10.310 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.335 4.593 10.546 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.293 4.215 8.835 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.219 3.001 7.979 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.248 1.771 11.906 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.778 1.500 9.431 1.00 0.00 H new ATOM 431 N GLN A 32 1.203 5.522 7.426 1.00 0.00 N ATOM 432 CA GLN A 32 2.446 5.412 6.672 1.00 0.00 C ATOM 433 C GLN A 32 3.355 6.606 6.944 1.00 0.00 C ATOM 434 O GLN A 32 4.569 6.531 6.750 1.00 0.00 O ATOM 435 CB GLN A 32 2.151 5.311 5.174 1.00 0.00 C ATOM 436 CG GLN A 32 1.840 3.898 4.709 1.00 0.00 C ATOM 437 CD GLN A 32 2.008 3.725 3.213 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.631 4.553 2.547 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.451 2.646 2.675 1.00 0.00 N ATOM 0 H GLN A 32 0.364 5.290 6.894 1.00 0.00 H new ATOM 0 HA GLN A 32 2.959 4.507 6.996 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.307 5.958 4.934 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.009 5.687 4.617 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.494 3.197 5.228 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.817 3.645 4.987 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.944 1.986 3.265 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.530 2.477 1.672 1.00 0.00 H new ATOM 448 N ARG A 33 2.760 7.707 7.392 1.00 0.00 N ATOM 449 CA ARG A 33 3.517 8.917 7.689 1.00 0.00 C ATOM 450 C ARG A 33 4.678 8.615 8.632 1.00 0.00 C ATOM 451 O ARG A 33 5.770 9.164 8.483 1.00 0.00 O ATOM 452 CB ARG A 33 2.603 9.975 8.311 1.00 0.00 C ATOM 453 CG ARG A 33 2.271 9.712 9.771 1.00 0.00 C ATOM 454 CD ARG A 33 1.419 10.826 10.358 1.00 0.00 C ATOM 455 NE ARG A 33 2.144 12.092 10.426 1.00 0.00 N ATOM 456 CZ ARG A 33 1.843 13.066 11.278 1.00 0.00 C ATOM 457 NH1 ARG A 33 0.838 12.919 12.130 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.550 14.189 11.279 1.00 0.00 N ATOM 0 H ARG A 33 1.757 7.786 7.557 1.00 0.00 H new ATOM 0 HA ARG A 33 3.923 9.301 6.753 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.081 10.951 8.226 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.676 10.023 7.740 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.742 8.763 9.860 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.194 9.618 10.344 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.522 10.954 9.752 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.090 10.542 11.358 1.00 0.00 H new ATOM 0 HE ARG A 33 2.924 12.236 9.785 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.294 12.056 12.133 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.609 13.668 12.783 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.325 14.305 10.626 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.319 14.937 11.933 1.00 0.00 H new ATOM 472 N ILE A 34 4.434 7.740 9.601 1.00 0.00 N ATOM 473 CA ILE A 34 5.460 7.365 10.567 1.00 0.00 C ATOM 474 C ILE A 34 6.682 6.776 9.871 1.00 0.00 C ATOM 475 O ILE A 34 7.759 6.680 10.459 1.00 0.00 O ATOM 476 CB ILE A 34 4.924 6.345 11.589 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.641 5.005 10.906 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.668 6.878 12.262 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.802 3.813 11.823 1.00 0.00 C ATOM 0 H ILE A 34 3.535 7.277 9.739 1.00 0.00 H new ATOM 0 HA ILE A 34 5.748 8.276 11.091 1.00 0.00 H new ATOM 0 HB ILE A 34 5.684 6.188 12.355 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.625 5.015 10.512 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.312 4.891 10.055 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.302 6.145 12.981 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.899 7.809 12.779 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.902 7.062 11.509 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.586 2.898 11.272 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.825 3.778 12.198 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.111 3.903 12.662 1.00 0.00 H new ATOM 491 N HIS A 35 6.508 6.384 8.612 1.00 0.00 N ATOM 492 CA HIS A 35 7.598 5.807 7.834 1.00 0.00 C ATOM 493 C HIS A 35 8.222 6.852 6.914 1.00 0.00 C ATOM 494 O HIS A 35 9.018 6.523 6.034 1.00 0.00 O ATOM 495 CB HIS A 35 7.092 4.623 7.009 1.00 0.00 C ATOM 496 CG HIS A 35 6.587 3.485 7.843 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.398 2.464 8.292 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.347 3.211 8.309 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.677 1.611 8.998 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.429 2.041 9.024 1.00 0.00 N ATOM 0 H HIS A 35 5.623 6.456 8.110 1.00 0.00 H new ATOM 0 HA HIS A 35 8.362 5.457 8.529 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.292 4.964 6.352 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.899 4.264 6.370 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.458 3.802 8.149 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.046 0.714 9.473 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.652 1.580 9.498 1.00 0.00 H new