USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 206 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 166:sc= -1.24! USER MOD Set 1.2: A 18 CYS SG : rot -30:sc= -0.445 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.957 K(o=-4,f=-5.6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.4 K(o=-4,f=-9.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -132:sc= -1.58! (180deg=-4.38!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.458 F(o=-2,f=-0.46) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0329 X(o=-0.033,f=-0.058) USER MOD Single : A 33 LYS NZ :NH3+ -111:sc= -0.242 (180deg=-1.42) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.972 -1.184 -5.942 1.00 0.00 N ATOM 125 CA PRO A 12 -10.232 -0.319 -7.096 1.00 0.00 C ATOM 126 C PRO A 12 -9.114 0.693 -7.325 1.00 0.00 C ATOM 127 O PRO A 12 -9.168 1.490 -8.262 1.00 0.00 O ATOM 128 CB PRO A 12 -11.532 0.396 -6.719 1.00 0.00 C ATOM 129 CG PRO A 12 -11.554 0.379 -5.230 1.00 0.00 C ATOM 130 CD PRO A 12 -10.882 -0.902 -4.819 1.00 0.00 C ATOM 0 HA PRO A 12 -10.296 -0.887 -8.024 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.549 1.416 -7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.400 -0.116 -7.134 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.029 1.243 -4.822 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.576 0.421 -4.855 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.339 -0.788 -3.881 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.604 -1.706 -4.674 1.00 0.00 H new ATOM 138 N TYR A 13 -8.104 0.656 -6.463 1.00 0.00 N ATOM 139 CA TYR A 13 -6.975 1.572 -6.571 1.00 0.00 C ATOM 140 C TYR A 13 -5.708 0.945 -5.995 1.00 0.00 C ATOM 141 O TYR A 13 -5.624 0.679 -4.796 1.00 0.00 O ATOM 142 CB TYR A 13 -7.283 2.883 -5.845 1.00 0.00 C ATOM 143 CG TYR A 13 -8.644 3.453 -6.176 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.852 4.168 -7.349 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.721 3.275 -5.317 1.00 0.00 C ATOM 146 CE1 TYR A 13 -10.094 4.691 -7.655 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.967 3.793 -5.616 1.00 0.00 C ATOM 148 CZ TYR A 13 -11.148 4.501 -6.786 1.00 0.00 C ATOM 149 OH TYR A 13 -12.386 5.019 -7.088 1.00 0.00 O ATOM 0 H TYR A 13 -8.044 0.002 -5.682 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.809 1.780 -7.628 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.220 2.717 -4.770 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.519 3.618 -6.099 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.030 4.317 -8.033 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.582 2.722 -4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.239 5.246 -8.570 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.794 3.644 -4.938 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.018 4.795 -6.373 1.00 0.00 H new ATOM 159 N ILE A 14 -4.726 0.713 -6.859 1.00 0.00 N ATOM 160 CA ILE A 14 -3.463 0.120 -6.438 1.00 0.00 C ATOM 161 C ILE A 14 -2.283 0.775 -7.148 1.00 0.00 C ATOM 162 O ILE A 14 -2.369 1.123 -8.326 1.00 0.00 O ATOM 163 CB ILE A 14 -3.435 -1.396 -6.711 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.594 -2.088 -5.991 1.00 0.00 C ATOM 165 CG2 ILE A 14 -2.103 -1.988 -6.274 1.00 0.00 C ATOM 166 CD1 ILE A 14 -5.070 -3.346 -6.683 1.00 0.00 C ATOM 0 H ILE A 14 -4.781 0.927 -7.855 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.377 0.290 -5.365 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.549 -1.559 -7.783 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.284 -2.336 -4.976 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.428 -1.391 -5.908 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.098 -3.060 -6.473 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.294 -1.512 -6.828 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.961 -1.817 -5.207 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.893 -3.783 -6.117 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.411 -3.101 -7.689 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.250 -4.061 -6.742 1.00 0.00 H new ATOM 178 N CYS A 15 -1.181 0.939 -6.424 1.00 0.00 N ATOM 179 CA CYS A 15 0.018 1.552 -6.983 1.00 0.00 C ATOM 180 C CYS A 15 0.800 0.547 -7.825 1.00 0.00 C ATOM 181 O CYS A 15 0.636 -0.664 -7.676 1.00 0.00 O ATOM 182 CB CYS A 15 0.907 2.098 -5.864 1.00 0.00 C ATOM 183 SG CYS A 15 2.632 2.397 -6.365 1.00 0.00 S ATOM 0 H CYS A 15 -1.093 0.656 -5.448 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.291 2.376 -7.626 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.479 3.031 -5.497 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.898 1.394 -5.031 1.00 0.00 H new ATOM 0 HG CYS A 15 3.227 3.119 -5.462 1.00 0.00 H new ATOM 188 N ALA A 16 1.650 1.059 -8.708 1.00 0.00 N ATOM 189 CA ALA A 16 2.459 0.207 -9.571 1.00 0.00 C ATOM 190 C ALA A 16 3.923 0.224 -9.143 1.00 0.00 C ATOM 191 O ALA A 16 4.601 -0.802 -9.181 1.00 0.00 O ATOM 192 CB ALA A 16 2.326 0.647 -11.022 1.00 0.00 C ATOM 0 H ALA A 16 1.797 2.059 -8.845 1.00 0.00 H new ATOM 0 HA ALA A 16 2.092 -0.815 -9.478 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.935 0.002 -11.655 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.283 0.576 -11.329 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.665 1.678 -11.122 1.00 0.00 H new ATOM 198 N GLU A 17 4.403 1.396 -8.738 1.00 0.00 N ATOM 199 CA GLU A 17 5.787 1.545 -8.304 1.00 0.00 C ATOM 200 C GLU A 17 6.178 0.429 -7.340 1.00 0.00 C ATOM 201 O GLU A 17 7.137 -0.306 -7.579 1.00 0.00 O ATOM 202 CB GLU A 17 5.992 2.906 -7.636 1.00 0.00 C ATOM 203 CG GLU A 17 6.332 4.019 -8.614 1.00 0.00 C ATOM 204 CD GLU A 17 5.339 4.116 -9.756 1.00 0.00 C ATOM 205 OE1 GLU A 17 4.312 4.808 -9.591 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.587 3.500 -10.813 1.00 0.00 O ATOM 0 H GLU A 17 3.854 2.255 -8.702 1.00 0.00 H new ATOM 0 HA GLU A 17 6.426 1.481 -9.185 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.086 3.175 -7.093 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.792 2.823 -6.900 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.361 4.969 -8.081 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.330 3.850 -9.019 1.00 0.00 H new ATOM 213 N CYS A 18 5.430 0.308 -6.249 1.00 0.00 N ATOM 214 CA CYS A 18 5.697 -0.717 -5.247 1.00 0.00 C ATOM 215 C CYS A 18 4.616 -1.794 -5.268 1.00 0.00 C ATOM 216 O CYS A 18 4.911 -2.985 -5.187 1.00 0.00 O ATOM 217 CB CYS A 18 5.779 -0.088 -3.854 1.00 0.00 C ATOM 218 SG CYS A 18 4.287 0.836 -3.367 1.00 0.00 S ATOM 0 H CYS A 18 4.633 0.908 -6.036 1.00 0.00 H new ATOM 0 HA CYS A 18 6.653 -1.183 -5.486 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.961 -0.875 -3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.637 0.584 -3.820 1.00 0.00 H new ATOM 0 HG CYS A 18 3.716 1.328 -4.426 1.00 0.00 H new ATOM 223 N GLY A 19 3.363 -1.364 -5.378 1.00 0.00 N ATOM 224 CA GLY A 19 2.257 -2.304 -5.409 1.00 0.00 C ATOM 225 C GLY A 19 1.371 -2.197 -4.183 1.00 0.00 C ATOM 226 O GLY A 19 0.822 -3.194 -3.715 1.00 0.00 O ATOM 0 H GLY A 19 3.094 -0.383 -5.446 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.659 -2.127 -6.303 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.648 -3.319 -5.483 1.00 0.00 H new ATOM 230 N LYS A 20 1.232 -0.983 -3.660 1.00 0.00 N ATOM 231 CA LYS A 20 0.408 -0.748 -2.480 1.00 0.00 C ATOM 232 C LYS A 20 -1.072 -0.724 -2.847 1.00 0.00 C ATOM 233 O LYS A 20 -1.463 -0.125 -3.849 1.00 0.00 O ATOM 234 CB LYS A 20 0.801 0.572 -1.814 1.00 0.00 C ATOM 235 CG LYS A 20 0.474 0.626 -0.331 1.00 0.00 C ATOM 236 CD LYS A 20 1.631 0.120 0.514 1.00 0.00 C ATOM 237 CE LYS A 20 1.585 -1.392 0.674 1.00 0.00 C ATOM 238 NZ LYS A 20 2.341 -2.087 -0.405 1.00 0.00 N ATOM 0 H LYS A 20 1.680 -0.147 -4.035 1.00 0.00 H new ATOM 0 HA LYS A 20 0.577 -1.566 -1.780 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.871 0.732 -1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.290 1.391 -2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.236 1.651 -0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.414 0.026 -0.131 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.575 0.409 0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.599 0.592 1.496 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.000 -1.667 1.644 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.548 -1.727 0.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.759 -2.853 -0.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.575 -1.408 -1.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.218 -2.485 -0.013 1.00 0.00 H new ATOM 252 N ALA A 21 -1.891 -1.378 -2.029 1.00 0.00 N ATOM 253 CA ALA A 21 -3.328 -1.428 -2.266 1.00 0.00 C ATOM 254 C ALA A 21 -4.061 -0.393 -1.419 1.00 0.00 C ATOM 255 O ALA A 21 -3.891 -0.340 -0.201 1.00 0.00 O ATOM 256 CB ALA A 21 -3.862 -2.823 -1.978 1.00 0.00 C ATOM 0 H ALA A 21 -1.583 -1.880 -1.196 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.507 -1.192 -3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.937 -2.846 -2.159 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.369 -3.543 -2.631 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.664 -3.081 -0.938 1.00 0.00 H new ATOM 262 N PHE A 22 -4.875 0.430 -2.072 1.00 0.00 N ATOM 263 CA PHE A 22 -5.633 1.465 -1.378 1.00 0.00 C ATOM 264 C PHE A 22 -7.116 1.378 -1.725 1.00 0.00 C ATOM 265 O PHE A 22 -7.508 0.675 -2.657 1.00 0.00 O ATOM 266 CB PHE A 22 -5.093 2.851 -1.740 1.00 0.00 C ATOM 267 CG PHE A 22 -3.759 3.155 -1.120 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.670 3.542 0.208 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.595 3.055 -1.864 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.444 3.823 0.782 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.367 3.334 -1.295 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.291 3.719 0.029 1.00 0.00 C ATOM 0 H PHE A 22 -5.027 0.400 -3.080 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.519 1.307 -0.306 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.007 2.927 -2.824 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.812 3.606 -1.424 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.569 3.625 0.801 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.648 2.756 -2.900 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.388 4.123 1.818 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.467 3.251 -1.886 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.332 3.938 0.475 1.00 0.00 H new ATOM 282 N THR A 23 -7.938 2.098 -0.968 1.00 0.00 N ATOM 283 CA THR A 23 -9.378 2.102 -1.192 1.00 0.00 C ATOM 284 C THR A 23 -9.846 3.448 -1.734 1.00 0.00 C ATOM 285 O THR A 23 -10.689 3.507 -2.630 1.00 0.00 O ATOM 286 CB THR A 23 -10.149 1.786 0.103 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.647 0.581 0.691 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.638 1.638 -0.176 1.00 0.00 C ATOM 0 H THR A 23 -7.630 2.686 -0.194 1.00 0.00 H new ATOM 0 HA THR A 23 -9.586 1.325 -1.928 1.00 0.00 H new ATOM 0 HB THR A 23 -10.006 2.615 0.796 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.142 0.388 1.515 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.162 1.415 0.753 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.024 2.567 -0.596 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.796 0.826 -0.886 1.00 0.00 H new ATOM 296 N ILE A 24 -9.294 4.525 -1.186 1.00 0.00 N ATOM 297 CA ILE A 24 -9.655 5.870 -1.616 1.00 0.00 C ATOM 298 C ILE A 24 -8.613 6.439 -2.573 1.00 0.00 C ATOM 299 O ILE A 24 -7.447 6.599 -2.213 1.00 0.00 O ATOM 300 CB ILE A 24 -9.809 6.823 -0.416 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.642 6.163 0.684 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.446 8.132 -0.858 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.713 6.975 1.958 1.00 0.00 C ATOM 0 H ILE A 24 -8.595 4.492 -0.444 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.613 5.790 -2.131 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.819 7.041 -0.014 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.653 5.996 0.312 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.220 5.184 0.910 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.548 8.795 0.001 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.816 8.607 -1.610 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.430 7.933 -1.282 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.320 6.446 2.693 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.708 7.120 2.354 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.163 7.945 1.747 1.00 0.00 H new ATOM 315 N ARG A 25 -9.042 6.745 -3.793 1.00 0.00 N ATOM 316 CA ARG A 25 -8.146 7.297 -4.802 1.00 0.00 C ATOM 317 C ARG A 25 -7.221 8.346 -4.192 1.00 0.00 C ATOM 318 O ARG A 25 -6.033 8.399 -4.508 1.00 0.00 O ATOM 319 CB ARG A 25 -8.952 7.915 -5.947 1.00 0.00 C ATOM 320 CG ARG A 25 -8.090 8.579 -7.008 1.00 0.00 C ATOM 321 CD ARG A 25 -8.933 9.107 -8.159 1.00 0.00 C ATOM 322 NE ARG A 25 -9.409 10.465 -7.911 1.00 0.00 N ATOM 323 CZ ARG A 25 -10.514 10.743 -7.227 1.00 0.00 C ATOM 324 NH1 ARG A 25 -11.251 9.762 -6.726 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.882 12.004 -7.044 1.00 0.00 N ATOM 0 H ARG A 25 -10.004 6.620 -4.107 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.536 6.484 -5.194 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.556 7.138 -6.415 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.642 8.653 -5.538 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.528 9.399 -6.561 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.362 7.863 -7.388 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.345 9.091 -9.076 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.786 8.447 -8.316 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.864 11.243 -8.283 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.970 8.791 -6.865 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.099 9.978 -6.201 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.317 12.761 -7.428 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.730 12.217 -6.519 1.00 0.00 H new ATOM 339 N SER A 26 -7.776 9.180 -3.318 1.00 0.00 N ATOM 340 CA SER A 26 -7.002 10.230 -2.667 1.00 0.00 C ATOM 341 C SER A 26 -5.940 9.633 -1.749 1.00 0.00 C ATOM 342 O SER A 26 -4.776 10.029 -1.789 1.00 0.00 O ATOM 343 CB SER A 26 -7.925 11.151 -1.867 1.00 0.00 C ATOM 344 OG SER A 26 -8.686 11.983 -2.726 1.00 0.00 O ATOM 0 H SER A 26 -8.758 9.149 -3.045 1.00 0.00 H new ATOM 0 HA SER A 26 -6.502 10.812 -3.441 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.594 10.552 -1.249 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.332 11.767 -1.191 1.00 0.00 H new ATOM 0 HG SER A 26 -9.269 12.561 -2.190 1.00 0.00 H new ATOM 350 N ASN A 27 -6.351 8.678 -0.922 1.00 0.00 N ATOM 351 CA ASN A 27 -5.436 8.025 0.008 1.00 0.00 C ATOM 352 C ASN A 27 -4.188 7.529 -0.715 1.00 0.00 C ATOM 353 O ASN A 27 -3.138 7.333 -0.102 1.00 0.00 O ATOM 354 CB ASN A 27 -6.133 6.856 0.707 1.00 0.00 C ATOM 355 CG ASN A 27 -6.890 7.292 1.947 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.710 8.327 1.807 1.00 0.00 O flip ATOM 357 ND2 ASN A 27 -6.739 6.704 3.018 1.00 0.00 N flip ATOM 0 H ASN A 27 -7.312 8.339 -0.876 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.134 8.758 0.756 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.824 6.380 0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.391 6.106 0.982 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.098 5.913 3.080 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.255 7.008 3.844 1.00 0.00 H new ATOM 364 N LEU A 28 -4.310 7.327 -2.023 1.00 0.00 N ATOM 365 CA LEU A 28 -3.192 6.854 -2.831 1.00 0.00 C ATOM 366 C LEU A 28 -2.386 8.025 -3.385 1.00 0.00 C ATOM 367 O LEU A 28 -1.204 7.884 -3.700 1.00 0.00 O ATOM 368 CB LEU A 28 -3.701 5.982 -3.980 1.00 0.00 C ATOM 369 CG LEU A 28 -2.664 5.585 -5.032 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.638 4.633 -4.436 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.343 4.953 -6.238 1.00 0.00 C ATOM 0 H LEU A 28 -5.172 7.483 -2.546 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.540 6.259 -2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.127 5.072 -3.558 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.512 6.512 -4.480 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.146 6.485 -5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.908 4.361 -5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.129 5.120 -3.604 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.140 3.734 -4.078 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.590 4.677 -6.976 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.887 4.062 -5.924 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.039 5.667 -6.679 1.00 0.00 H new ATOM 383 N ILE A 29 -3.033 9.180 -3.499 1.00 0.00 N ATOM 384 CA ILE A 29 -2.376 10.376 -4.011 1.00 0.00 C ATOM 385 C ILE A 29 -1.190 10.769 -3.137 1.00 0.00 C ATOM 386 O ILE A 29 -0.139 11.167 -3.638 1.00 0.00 O ATOM 387 CB ILE A 29 -3.353 11.563 -4.096 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.444 11.282 -5.130 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.605 12.842 -4.442 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.341 12.469 -5.401 1.00 0.00 C ATOM 0 H ILE A 29 -4.012 9.313 -3.244 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.021 10.136 -5.013 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.826 11.694 -3.123 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.976 10.970 -6.064 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.054 10.447 -4.785 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.310 13.672 -4.498 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.862 13.049 -3.672 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.107 12.723 -5.404 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.091 12.196 -6.144 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.837 12.768 -4.478 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.743 13.299 -5.777 1.00 0.00 H new ATOM 402 N LYS A 30 -1.366 10.653 -1.825 1.00 0.00 N ATOM 403 CA LYS A 30 -0.310 10.992 -0.878 1.00 0.00 C ATOM 404 C LYS A 30 0.752 9.899 -0.832 1.00 0.00 C ATOM 405 O LYS A 30 1.941 10.180 -0.674 1.00 0.00 O ATOM 406 CB LYS A 30 -0.899 11.206 0.519 1.00 0.00 C ATOM 407 CG LYS A 30 -1.312 9.917 1.208 1.00 0.00 C ATOM 408 CD LYS A 30 -2.061 10.191 2.501 1.00 0.00 C ATOM 409 CE LYS A 30 -3.106 9.121 2.778 1.00 0.00 C ATOM 410 NZ LYS A 30 -2.553 8.004 3.593 1.00 0.00 N ATOM 0 H LYS A 30 -2.230 10.327 -1.393 1.00 0.00 H new ATOM 0 HA LYS A 30 0.161 11.916 -1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.165 11.721 1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.767 11.861 0.442 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.942 9.331 0.539 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.427 9.317 1.419 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.354 10.234 3.330 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.544 11.166 2.443 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.953 9.567 3.300 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.484 8.729 1.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.296 7.295 3.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.761 7.562 3.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.216 8.373 4.505 1.00 0.00 H new ATOM 424 N HIS A 31 0.317 8.651 -0.973 1.00 0.00 N ATOM 425 CA HIS A 31 1.231 7.515 -0.950 1.00 0.00 C ATOM 426 C HIS A 31 2.374 7.717 -1.940 1.00 0.00 C ATOM 427 O HIS A 31 3.519 7.364 -1.660 1.00 0.00 O ATOM 428 CB HIS A 31 0.481 6.223 -1.275 1.00 0.00 C ATOM 429 CG HIS A 31 1.359 5.145 -1.833 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.964 4.186 -1.048 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.732 4.877 -3.106 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.672 3.375 -1.814 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.548 3.773 -3.068 1.00 0.00 N ATOM 0 H HIS A 31 -0.663 8.401 -1.104 1.00 0.00 H new ATOM 0 HA HIS A 31 1.652 7.439 0.053 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.001 5.855 -0.369 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.311 6.442 -1.991 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.878 4.114 -0.034 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.442 5.429 -3.988 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.253 2.531 -1.473 1.00 0.00 H new ATOM 441 N GLN A 32 2.053 8.285 -3.098 1.00 0.00 N ATOM 442 CA GLN A 32 3.054 8.533 -4.130 1.00 0.00 C ATOM 443 C GLN A 32 4.248 9.290 -3.560 1.00 0.00 C ATOM 444 O GLN A 32 5.316 9.337 -4.170 1.00 0.00 O ATOM 445 CB GLN A 32 2.439 9.322 -5.287 1.00 0.00 C ATOM 446 CG GLN A 32 1.423 8.528 -6.093 1.00 0.00 C ATOM 447 CD GLN A 32 2.068 7.457 -6.951 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.953 7.741 -7.758 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.626 6.216 -6.780 1.00 0.00 N ATOM 0 H GLN A 32 1.109 8.582 -3.345 1.00 0.00 H new ATOM 0 HA GLN A 32 3.403 7.569 -4.502 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.957 10.216 -4.891 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.236 9.657 -5.951 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.709 8.063 -5.413 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.859 9.208 -6.731 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.890 6.026 -6.099 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.022 5.453 -7.329 1.00 0.00 H new ATOM 458 N LYS A 33 4.061 9.883 -2.386 1.00 0.00 N ATOM 459 CA LYS A 33 5.123 10.638 -1.731 1.00 0.00 C ATOM 460 C LYS A 33 6.389 9.798 -1.603 1.00 0.00 C ATOM 461 O LYS A 33 7.494 10.282 -1.850 1.00 0.00 O ATOM 462 CB LYS A 33 4.666 11.106 -0.347 1.00 0.00 C ATOM 463 CG LYS A 33 3.876 12.403 -0.373 1.00 0.00 C ATOM 464 CD LYS A 33 3.900 13.097 0.978 1.00 0.00 C ATOM 465 CE LYS A 33 3.119 12.313 2.022 1.00 0.00 C ATOM 466 NZ LYS A 33 3.953 11.257 2.660 1.00 0.00 N ATOM 0 H LYS A 33 3.183 9.855 -1.868 1.00 0.00 H new ATOM 0 HA LYS A 33 5.347 11.509 -2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.054 10.327 0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.541 11.236 0.290 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.290 13.067 -1.132 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.845 12.196 -0.659 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.932 13.217 1.308 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.478 14.097 0.882 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.749 12.995 2.787 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.247 11.855 1.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.612 10.320 2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.944 11.373 2.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.886 11.339 3.695 1.00 0.00 H new ATOM 480 N ILE A 34 6.221 8.537 -1.218 1.00 0.00 N ATOM 481 CA ILE A 34 7.350 7.630 -1.061 1.00 0.00 C ATOM 482 C ILE A 34 8.020 7.347 -2.401 1.00 0.00 C ATOM 483 O ILE A 34 9.044 6.667 -2.465 1.00 0.00 O ATOM 484 CB ILE A 34 6.917 6.296 -0.425 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.017 5.516 -1.386 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.200 6.546 0.894 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.125 4.015 -1.232 1.00 0.00 C ATOM 0 H ILE A 34 5.313 8.121 -1.009 1.00 0.00 H new ATOM 0 HA ILE A 34 8.061 8.125 -0.400 1.00 0.00 H new ATOM 0 HB ILE A 34 7.807 5.700 -0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.981 5.816 -1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.272 5.787 -2.410 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.900 5.594 1.331 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.870 7.065 1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.316 7.158 0.717 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.460 3.527 -1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.152 3.703 -1.422 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.841 3.732 -0.218 1.00 0.00 H new ATOM 499 N HIS A 35 7.434 7.875 -3.472 1.00 0.00 N ATOM 500 CA HIS A 35 7.975 7.682 -4.812 1.00 0.00 C ATOM 501 C HIS A 35 8.557 8.983 -5.356 1.00 0.00 C ATOM 502 O HIS A 35 8.692 9.158 -6.568 1.00 0.00 O ATOM 503 CB HIS A 35 6.888 7.163 -5.754 1.00 0.00 C ATOM 504 CG HIS A 35 6.297 5.856 -5.323 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.041 4.847 -4.748 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.026 5.396 -5.384 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.252 3.822 -4.476 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.024 4.130 -4.852 1.00 0.00 N ATOM 0 H HIS A 35 6.585 8.439 -3.437 1.00 0.00 H new ATOM 0 HA HIS A 35 8.775 6.944 -4.751 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.094 7.906 -5.824 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.308 7.051 -6.754 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.043 4.886 -4.562 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.172 5.926 -5.778 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.559 2.891 -4.023 1.00 0.00 H new ATOM 516 N THR A 36 8.900 9.896 -4.453 1.00 0.00 N ATOM 517 CA THR A 36 9.465 11.182 -4.841 1.00 0.00 C ATOM 518 C THR A 36 10.179 11.846 -3.670 1.00 0.00 C ATOM 519 O THR A 36 9.681 11.844 -2.544 1.00 0.00 O ATOM 520 CB THR A 36 8.378 12.136 -5.372 1.00 0.00 C ATOM 521 OG1 THR A 36 8.858 13.485 -5.353 1.00 0.00 O ATOM 522 CG2 THR A 36 7.111 12.032 -4.536 1.00 0.00 C ATOM 0 H THR A 36 8.796 9.768 -3.446 1.00 0.00 H new ATOM 0 HA THR A 36 10.184 10.983 -5.636 1.00 0.00 H new ATOM 0 HB THR A 36 8.143 11.849 -6.397 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.162 14.085 -5.693 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.358 12.715 -4.930 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.731 11.011 -4.576 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.334 12.296 -3.502 1.00 0.00 H new