USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 155 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 158:sc= 0.194 USER MOD Set 1.2: A 18 CYS SG : rot -131:sc= -0.908 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.746 K(o=0.032,f=-3.9) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.166 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 156:sc= -0.0636 (180deg=-0.458) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0315 X(o=-0.031,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.355 K(o=-0.36,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.241 -4.679 -3.042 1.00 0.00 N ATOM 125 CA PRO A 12 -14.046 -3.464 -3.839 1.00 0.00 C ATOM 126 C PRO A 12 -12.821 -2.671 -3.396 1.00 0.00 C ATOM 127 O PRO A 12 -12.315 -1.827 -4.136 1.00 0.00 O ATOM 128 CB PRO A 12 -15.324 -2.662 -3.583 1.00 0.00 C ATOM 129 CG PRO A 12 -15.809 -3.136 -2.256 1.00 0.00 C ATOM 130 CD PRO A 12 -15.423 -4.587 -2.168 1.00 0.00 C ATOM 0 HA PRO A 12 -13.873 -3.690 -4.891 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.124 -1.591 -3.572 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.065 -2.839 -4.362 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.356 -2.562 -1.447 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.889 -3.013 -2.169 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.190 -4.879 -1.144 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.227 -5.238 -2.510 1.00 0.00 H new ATOM 138 N TYR A 13 -12.349 -2.947 -2.185 1.00 0.00 N ATOM 139 CA TYR A 13 -11.185 -2.258 -1.643 1.00 0.00 C ATOM 140 C TYR A 13 -10.047 -3.238 -1.375 1.00 0.00 C ATOM 141 O TYR A 13 -10.092 -4.011 -0.418 1.00 0.00 O ATOM 142 CB TYR A 13 -11.556 -1.524 -0.353 1.00 0.00 C ATOM 143 CG TYR A 13 -12.746 -0.604 -0.500 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.635 0.607 -1.174 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.983 -0.944 0.034 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.720 1.451 -1.310 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.074 -0.107 -0.099 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.937 1.089 -0.772 1.00 0.00 C ATOM 149 OH TYR A 13 -16.021 1.927 -0.905 1.00 0.00 O ATOM 0 H TYR A 13 -12.755 -3.644 -1.560 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.847 -1.532 -2.382 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.769 -2.258 0.424 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.698 -0.943 -0.016 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.684 0.893 -1.599 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.093 -1.879 0.562 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.616 2.389 -1.835 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.028 -0.388 0.321 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.802 1.524 -0.471 1.00 0.00 H new ATOM 159 N GLU A 14 -9.027 -3.198 -2.227 1.00 0.00 N ATOM 160 CA GLU A 14 -7.877 -4.083 -2.082 1.00 0.00 C ATOM 161 C GLU A 14 -6.587 -3.365 -2.467 1.00 0.00 C ATOM 162 O GLU A 14 -6.399 -2.978 -3.621 1.00 0.00 O ATOM 163 CB GLU A 14 -8.056 -5.333 -2.946 1.00 0.00 C ATOM 164 CG GLU A 14 -7.046 -6.428 -2.647 1.00 0.00 C ATOM 165 CD GLU A 14 -7.039 -7.518 -3.701 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.064 -7.681 -4.395 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.006 -8.209 -3.832 1.00 0.00 O ATOM 0 H GLU A 14 -8.974 -2.563 -3.024 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.808 -4.380 -1.036 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.061 -5.727 -2.797 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.976 -5.053 -3.996 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.051 -5.990 -2.576 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.270 -6.868 -1.675 1.00 0.00 H new ATOM 174 N CYS A 15 -5.700 -3.190 -1.493 1.00 0.00 N ATOM 175 CA CYS A 15 -4.428 -2.519 -1.727 1.00 0.00 C ATOM 176 C CYS A 15 -3.526 -3.360 -2.626 1.00 0.00 C ATOM 177 O CYS A 15 -3.774 -4.547 -2.837 1.00 0.00 O ATOM 178 CB CYS A 15 -3.723 -2.238 -0.399 1.00 0.00 C ATOM 179 SG CYS A 15 -2.668 -0.753 -0.416 1.00 0.00 S ATOM 0 H CYS A 15 -5.840 -3.504 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.632 -1.573 -2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.475 -2.128 0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.112 -3.101 -0.134 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.497 -0.328 0.801 1.00 0.00 H new ATOM 184 N LYS A 16 -2.479 -2.736 -3.154 1.00 0.00 N ATOM 185 CA LYS A 16 -1.538 -3.425 -4.029 1.00 0.00 C ATOM 186 C LYS A 16 -0.199 -3.636 -3.330 1.00 0.00 C ATOM 187 O LYS A 16 0.316 -4.753 -3.278 1.00 0.00 O ATOM 188 CB LYS A 16 -1.332 -2.629 -5.319 1.00 0.00 C ATOM 189 CG LYS A 16 -0.020 -2.935 -6.021 1.00 0.00 C ATOM 190 CD LYS A 16 -0.053 -2.507 -7.478 1.00 0.00 C ATOM 191 CE LYS A 16 0.915 -3.323 -8.321 1.00 0.00 C ATOM 192 NZ LYS A 16 0.510 -3.357 -9.754 1.00 0.00 N ATOM 0 H LYS A 16 -2.260 -1.753 -2.991 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.957 -4.401 -4.275 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.156 -2.839 -6.001 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.371 -1.564 -5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.795 -2.424 -5.509 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.186 -4.004 -5.960 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.064 -2.622 -7.869 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.200 -1.449 -7.553 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.916 -2.900 -8.236 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.965 -4.341 -7.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.195 -3.923 -10.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.435 -3.784 -9.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.487 -2.388 -10.131 1.00 0.00 H new ATOM 206 N VAL A 17 0.360 -2.556 -2.793 1.00 0.00 N ATOM 207 CA VAL A 17 1.638 -2.624 -2.095 1.00 0.00 C ATOM 208 C VAL A 17 1.600 -3.661 -0.978 1.00 0.00 C ATOM 209 O VAL A 17 2.291 -4.678 -1.036 1.00 0.00 O ATOM 210 CB VAL A 17 2.024 -1.257 -1.498 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.329 -1.363 -0.723 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.130 -0.209 -2.595 1.00 0.00 C ATOM 0 H VAL A 17 -0.052 -1.624 -2.828 1.00 0.00 H new ATOM 0 HA VAL A 17 2.386 -2.916 -2.832 1.00 0.00 H new ATOM 0 HB VAL A 17 1.242 -0.947 -0.805 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.586 -0.388 -0.308 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.214 -2.083 0.087 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.124 -1.694 -1.392 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.403 0.751 -2.156 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.893 -0.510 -3.313 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.170 -0.115 -3.103 1.00 0.00 H new ATOM 222 N CYS A 18 0.787 -3.397 0.040 1.00 0.00 N ATOM 223 CA CYS A 18 0.657 -4.307 1.172 1.00 0.00 C ATOM 224 C CYS A 18 -0.348 -5.414 0.867 1.00 0.00 C ATOM 225 O CYS A 18 -0.394 -6.432 1.558 1.00 0.00 O ATOM 226 CB CYS A 18 0.224 -3.540 2.422 1.00 0.00 C ATOM 227 SG CYS A 18 -1.453 -2.835 2.319 1.00 0.00 S ATOM 0 H CYS A 18 0.208 -2.560 0.104 1.00 0.00 H new ATOM 0 HA CYS A 18 1.630 -4.764 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.273 -4.209 3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.935 -2.734 2.605 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.422 -1.586 2.678 1.00 0.00 H new ATOM 232 N SER A 19 -1.151 -5.207 -0.172 1.00 0.00 N ATOM 233 CA SER A 19 -2.157 -6.186 -0.566 1.00 0.00 C ATOM 234 C SER A 19 -3.207 -6.356 0.527 1.00 0.00 C ATOM 235 O SER A 19 -3.805 -7.423 0.670 1.00 0.00 O ATOM 236 CB SER A 19 -1.498 -7.533 -0.871 1.00 0.00 C ATOM 237 OG SER A 19 -1.133 -7.624 -2.237 1.00 0.00 O ATOM 0 H SER A 19 -1.124 -4.371 -0.756 1.00 0.00 H new ATOM 0 HA SER A 19 -2.651 -5.820 -1.466 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.614 -7.659 -0.246 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.184 -8.342 -0.620 1.00 0.00 H new ATOM 0 HG SER A 19 -0.713 -8.493 -2.406 1.00 0.00 H new ATOM 243 N LYS A 20 -3.427 -5.296 1.298 1.00 0.00 N ATOM 244 CA LYS A 20 -4.405 -5.325 2.379 1.00 0.00 C ATOM 245 C LYS A 20 -5.796 -4.969 1.864 1.00 0.00 C ATOM 246 O LYS A 20 -5.981 -3.945 1.206 1.00 0.00 O ATOM 247 CB LYS A 20 -3.997 -4.355 3.490 1.00 0.00 C ATOM 248 CG LYS A 20 -4.809 -4.512 4.764 1.00 0.00 C ATOM 249 CD LYS A 20 -4.426 -3.471 5.801 1.00 0.00 C ATOM 250 CE LYS A 20 -4.691 -3.968 7.214 1.00 0.00 C ATOM 251 NZ LYS A 20 -3.798 -5.102 7.580 1.00 0.00 N ATOM 0 H LYS A 20 -2.941 -4.406 1.194 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.434 -6.337 2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.942 -4.503 3.721 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.103 -3.333 3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.871 -4.423 4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.654 -5.510 5.174 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.371 -3.221 5.694 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.990 -2.555 5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.547 -3.150 7.920 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.731 -4.283 7.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.704 -5.150 8.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.205 -5.992 7.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.860 -4.957 7.154 1.00 0.00 H new ATOM 265 N ALA A 21 -6.771 -5.819 2.169 1.00 0.00 N ATOM 266 CA ALA A 21 -8.145 -5.591 1.740 1.00 0.00 C ATOM 267 C ALA A 21 -8.929 -4.818 2.795 1.00 0.00 C ATOM 268 O ALA A 21 -8.663 -4.937 3.991 1.00 0.00 O ATOM 269 CB ALA A 21 -8.830 -6.916 1.437 1.00 0.00 C ATOM 0 H ALA A 21 -6.635 -6.672 2.712 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.120 -4.990 0.831 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.856 -6.731 1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.290 -7.431 0.643 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.835 -7.536 2.333 1.00 0.00 H new ATOM 275 N PHE A 22 -9.896 -4.026 2.344 1.00 0.00 N ATOM 276 CA PHE A 22 -10.717 -3.231 3.250 1.00 0.00 C ATOM 277 C PHE A 22 -12.195 -3.350 2.889 1.00 0.00 C ATOM 278 O PHE A 22 -12.550 -3.895 1.843 1.00 0.00 O ATOM 279 CB PHE A 22 -10.287 -1.763 3.209 1.00 0.00 C ATOM 280 CG PHE A 22 -8.824 -1.560 3.480 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.879 -1.846 2.507 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.393 -1.083 4.707 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.532 -1.660 2.754 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.047 -0.894 4.959 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.115 -1.184 3.981 1.00 0.00 C ATOM 0 H PHE A 22 -10.130 -3.918 1.357 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.575 -3.615 4.260 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.528 -1.349 2.230 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.866 -1.202 3.943 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.199 -2.218 1.545 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.117 -0.856 5.476 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.806 -1.887 1.987 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.724 -0.520 5.919 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.063 -1.039 4.176 1.00 0.00 H new ATOM 295 N THR A 23 -13.055 -2.836 3.764 1.00 0.00 N ATOM 296 CA THR A 23 -14.494 -2.885 3.539 1.00 0.00 C ATOM 297 C THR A 23 -15.017 -1.548 3.026 1.00 0.00 C ATOM 298 O THR A 23 -15.944 -1.503 2.219 1.00 0.00 O ATOM 299 CB THR A 23 -15.251 -3.258 4.828 1.00 0.00 C ATOM 300 OG1 THR A 23 -14.833 -2.412 5.905 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.006 -4.714 5.197 1.00 0.00 C ATOM 0 H THR A 23 -12.779 -2.381 4.634 1.00 0.00 H new ATOM 0 HA THR A 23 -14.670 -3.654 2.786 1.00 0.00 H new ATOM 0 HB THR A 23 -16.317 -3.118 4.650 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.320 -2.655 6.720 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.550 -4.954 6.110 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.352 -5.358 4.388 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.940 -4.874 5.357 1.00 0.00 H new ATOM 309 N GLN A 24 -14.415 -0.462 3.499 1.00 0.00 N ATOM 310 CA GLN A 24 -14.821 0.877 3.087 1.00 0.00 C ATOM 311 C GLN A 24 -13.657 1.625 2.445 1.00 0.00 C ATOM 312 O GLN A 24 -12.492 1.320 2.701 1.00 0.00 O ATOM 313 CB GLN A 24 -15.349 1.665 4.287 1.00 0.00 C ATOM 314 CG GLN A 24 -16.683 1.157 4.809 1.00 0.00 C ATOM 315 CD GLN A 24 -16.886 1.456 6.281 1.00 0.00 C ATOM 316 OE1 GLN A 24 -16.173 0.932 7.137 1.00 0.00 O ATOM 317 NE2 GLN A 24 -17.864 2.303 6.584 1.00 0.00 N ATOM 0 H GLN A 24 -13.645 -0.483 4.167 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.617 0.777 2.349 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.614 1.623 5.091 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.454 2.713 4.005 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.490 1.612 4.235 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.745 0.081 4.649 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.431 2.714 5.842 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.048 2.542 7.558 1.00 0.00 H new ATOM 326 N LYS A 25 -13.980 2.605 1.608 1.00 0.00 N ATOM 327 CA LYS A 25 -12.963 3.399 0.929 1.00 0.00 C ATOM 328 C LYS A 25 -12.187 4.256 1.924 1.00 0.00 C ATOM 329 O LYS A 25 -10.963 4.170 2.010 1.00 0.00 O ATOM 330 CB LYS A 25 -13.608 4.290 -0.134 1.00 0.00 C ATOM 331 CG LYS A 25 -12.666 4.666 -1.266 1.00 0.00 C ATOM 332 CD LYS A 25 -13.409 5.336 -2.410 1.00 0.00 C ATOM 333 CE LYS A 25 -12.590 5.317 -3.692 1.00 0.00 C ATOM 334 NZ LYS A 25 -11.576 6.407 -3.718 1.00 0.00 N ATOM 0 H LYS A 25 -14.939 2.869 1.383 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.266 2.714 0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.475 3.776 -0.549 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.974 5.200 0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.894 5.337 -0.890 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -12.161 3.772 -1.633 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.359 4.828 -2.576 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.642 6.366 -2.141 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.090 4.353 -3.789 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.255 5.419 -4.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.039 6.360 -4.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.054 7.328 -3.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.926 6.295 -2.914 1.00 0.00 H new ATOM 348 N ALA A 26 -12.909 5.082 2.675 1.00 0.00 N ATOM 349 CA ALA A 26 -12.288 5.952 3.666 1.00 0.00 C ATOM 350 C ALA A 26 -11.117 5.256 4.351 1.00 0.00 C ATOM 351 O ALA A 26 -10.061 5.855 4.557 1.00 0.00 O ATOM 352 CB ALA A 26 -13.316 6.396 4.696 1.00 0.00 C ATOM 0 H ALA A 26 -13.924 5.167 2.616 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.903 6.832 3.150 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.839 7.045 5.430 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.119 6.940 4.198 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.728 5.521 5.199 1.00 0.00 H new ATOM 358 N HIS A 27 -11.310 3.989 4.702 1.00 0.00 N ATOM 359 CA HIS A 27 -10.269 3.212 5.364 1.00 0.00 C ATOM 360 C HIS A 27 -9.073 3.006 4.439 1.00 0.00 C ATOM 361 O HIS A 27 -7.935 3.305 4.802 1.00 0.00 O ATOM 362 CB HIS A 27 -10.821 1.858 5.813 1.00 0.00 C ATOM 363 CG HIS A 27 -11.512 1.903 7.141 1.00 0.00 C ATOM 364 ND1 HIS A 27 -11.699 0.788 7.930 1.00 0.00 N ATOM 365 CD2 HIS A 27 -12.061 2.938 7.818 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.335 1.135 9.035 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.565 2.434 8.992 1.00 0.00 N ATOM 0 H HIS A 27 -12.178 3.479 4.539 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.936 3.769 6.240 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.520 1.493 5.061 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -10.003 1.140 5.863 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.096 3.968 7.495 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.618 0.469 9.837 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.040 2.976 9.714 1.00 0.00 H new ATOM 375 N LEU A 28 -9.339 2.492 3.243 1.00 0.00 N ATOM 376 CA LEU A 28 -8.285 2.246 2.265 1.00 0.00 C ATOM 377 C LEU A 28 -7.642 3.554 1.816 1.00 0.00 C ATOM 378 O LEU A 28 -6.441 3.759 1.991 1.00 0.00 O ATOM 379 CB LEU A 28 -8.849 1.499 1.055 1.00 0.00 C ATOM 380 CG LEU A 28 -7.952 1.452 -0.182 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.898 0.365 -0.036 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.784 1.225 -1.436 1.00 0.00 C ATOM 0 H LEU A 28 -10.275 2.238 2.927 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.520 1.631 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.072 0.476 1.357 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.795 1.962 0.776 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.444 2.412 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.269 0.346 -0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.282 0.571 0.840 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.387 -0.602 0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.129 1.194 -2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.319 0.279 -1.351 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.500 2.039 -1.549 1.00 0.00 H new ATOM 394 N ALA A 29 -8.450 4.436 1.238 1.00 0.00 N ATOM 395 CA ALA A 29 -7.961 5.726 0.768 1.00 0.00 C ATOM 396 C ALA A 29 -7.055 6.381 1.805 1.00 0.00 C ATOM 397 O ALA A 29 -5.941 6.802 1.492 1.00 0.00 O ATOM 398 CB ALA A 29 -9.128 6.642 0.430 1.00 0.00 C ATOM 0 H ALA A 29 -9.446 4.281 1.084 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.373 5.557 -0.134 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.748 7.602 0.080 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.734 6.185 -0.352 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.739 6.796 1.319 1.00 0.00 H new ATOM 404 N GLN A 30 -7.540 6.465 3.039 1.00 0.00 N ATOM 405 CA GLN A 30 -6.774 7.071 4.122 1.00 0.00 C ATOM 406 C GLN A 30 -5.489 6.291 4.381 1.00 0.00 C ATOM 407 O GLN A 30 -4.464 6.867 4.748 1.00 0.00 O ATOM 408 CB GLN A 30 -7.614 7.132 5.398 1.00 0.00 C ATOM 409 CG GLN A 30 -6.953 7.910 6.525 1.00 0.00 C ATOM 410 CD GLN A 30 -7.044 9.411 6.329 1.00 0.00 C ATOM 411 OE1 GLN A 30 -7.173 9.895 5.204 1.00 0.00 O ATOM 412 NE2 GLN A 30 -6.978 10.156 7.426 1.00 0.00 N ATOM 0 H GLN A 30 -8.460 6.121 3.314 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.509 8.085 3.823 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.576 7.589 5.168 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.817 6.117 5.739 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.423 7.642 7.471 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.905 7.619 6.596 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.871 9.712 8.338 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.034 11.172 7.357 1.00 0.00 H new ATOM 421 N HIS A 31 -5.551 4.977 4.189 1.00 0.00 N ATOM 422 CA HIS A 31 -4.392 4.118 4.403 1.00 0.00 C ATOM 423 C HIS A 31 -3.336 4.352 3.326 1.00 0.00 C ATOM 424 O HIS A 31 -2.196 4.702 3.629 1.00 0.00 O ATOM 425 CB HIS A 31 -4.814 2.648 4.408 1.00 0.00 C ATOM 426 CG HIS A 31 -3.718 1.709 4.008 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.617 1.457 4.799 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.560 0.957 2.894 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.827 0.592 4.187 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.377 0.273 3.029 1.00 0.00 N ATOM 0 H HIS A 31 -6.391 4.484 3.886 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.960 4.368 5.372 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.163 2.382 5.406 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.658 2.518 3.730 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.440 1.873 5.713 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.238 0.905 2.055 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.891 0.211 4.569 1.00 0.00 H new