USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -42:sc= 1.04 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.386 X(o=-0.39,f=-0.053) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.41 K(o=-0.41,f=-6.8!) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.782 20.104 -11.990 1.00 0.00 N ATOM 144 CA GLY A 11 -5.286 20.113 -13.354 1.00 0.00 C ATOM 145 C GLY A 11 -3.774 20.032 -13.422 1.00 0.00 C ATOM 146 O GLY A 11 -3.215 19.515 -14.390 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.717 19.273 -13.899 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.621 21.022 -13.853 1.00 0.00 H new ATOM 150 N TYR A 12 -3.109 20.545 -12.393 1.00 0.00 N ATOM 151 CA TYR A 12 -1.652 20.532 -12.341 1.00 0.00 C ATOM 152 C TYR A 12 -1.135 19.177 -11.870 1.00 0.00 C ATOM 153 O TYR A 12 -1.858 18.411 -11.232 1.00 0.00 O ATOM 154 CB TYR A 12 -1.144 21.635 -11.411 1.00 0.00 C ATOM 155 CG TYR A 12 -1.249 23.023 -12.003 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.478 23.542 -12.393 1.00 0.00 C ATOM 157 CD2 TYR A 12 -0.120 23.815 -12.171 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.578 24.809 -12.934 1.00 0.00 C ATOM 159 CE2 TYR A 12 -0.212 25.084 -12.711 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.443 25.576 -13.091 1.00 0.00 C ATOM 161 OH TYR A 12 -1.539 26.838 -13.629 1.00 0.00 O ATOM 0 H TYR A 12 -3.556 20.975 -11.583 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.277 20.713 -13.348 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.710 21.603 -10.480 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.103 21.435 -11.158 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.370 22.945 -12.271 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.846 23.433 -11.875 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.541 25.197 -13.233 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.675 25.687 -12.835 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.648 27.245 -13.670 1.00 0.00 H new ATOM 171 N PHE A 13 0.122 18.886 -12.190 1.00 0.00 N ATOM 172 CA PHE A 13 0.737 17.623 -11.801 1.00 0.00 C ATOM 173 C PHE A 13 2.221 17.811 -11.498 1.00 0.00 C ATOM 174 O PHE A 13 2.877 18.714 -12.018 1.00 0.00 O ATOM 175 CB PHE A 13 0.559 16.582 -12.908 1.00 0.00 C ATOM 176 CG PHE A 13 1.703 16.540 -13.880 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.956 17.613 -14.720 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.525 15.427 -13.956 1.00 0.00 C ATOM 179 CE1 PHE A 13 3.008 17.578 -15.616 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.579 15.386 -14.849 1.00 0.00 C ATOM 181 CZ PHE A 13 3.820 16.462 -15.681 1.00 0.00 C ATOM 0 H PHE A 13 0.734 19.508 -12.718 1.00 0.00 H new ATOM 0 HA PHE A 13 0.241 17.270 -10.897 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.441 15.598 -12.455 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.362 16.795 -13.451 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.323 18.487 -14.674 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.340 14.582 -13.310 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.195 18.421 -16.264 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.214 14.513 -14.896 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.642 16.431 -16.381 1.00 0.00 H new ATOM 191 N PRO A 14 2.764 16.939 -10.635 1.00 0.00 N ATOM 192 CA PRO A 14 4.175 16.988 -10.243 1.00 0.00 C ATOM 193 C PRO A 14 5.108 16.591 -11.382 1.00 0.00 C ATOM 194 O PRO A 14 4.803 15.689 -12.162 1.00 0.00 O ATOM 195 CB PRO A 14 4.262 15.971 -9.102 1.00 0.00 C ATOM 196 CG PRO A 14 3.141 15.023 -9.354 1.00 0.00 C ATOM 197 CD PRO A 14 2.041 15.838 -9.977 1.00 0.00 C ATOM 0 HA PRO A 14 4.484 17.994 -9.960 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.223 15.457 -9.102 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.160 16.456 -8.131 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.453 14.217 -10.018 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.806 14.560 -8.426 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.463 15.253 -10.692 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.341 16.208 -9.228 1.00 0.00 H new ATOM 205 N CYS A 15 6.246 17.271 -11.473 1.00 0.00 N ATOM 206 CA CYS A 15 7.224 16.990 -12.517 1.00 0.00 C ATOM 207 C CYS A 15 7.950 15.676 -12.243 1.00 0.00 C ATOM 208 O CYS A 15 9.092 15.669 -11.784 1.00 0.00 O ATOM 209 CB CYS A 15 8.236 18.133 -12.618 1.00 0.00 C ATOM 210 SG CYS A 15 7.953 19.254 -14.026 1.00 0.00 S ATOM 0 H CYS A 15 6.514 18.021 -10.836 1.00 0.00 H new ATOM 0 HA CYS A 15 6.692 16.900 -13.464 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.207 18.712 -11.695 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.238 17.711 -12.699 1.00 0.00 H new ATOM 215 N GLY A 16 7.278 14.564 -12.527 1.00 0.00 N ATOM 216 CA GLY A 16 7.874 13.260 -12.305 1.00 0.00 C ATOM 217 C GLY A 16 8.320 13.063 -10.870 1.00 0.00 C ATOM 218 O GLY A 16 7.510 12.748 -9.999 1.00 0.00 O ATOM 0 H GLY A 16 6.332 14.543 -12.907 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.154 12.485 -12.568 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.730 13.138 -12.968 1.00 0.00 H new ATOM 222 N ASN A 17 9.613 13.247 -10.623 1.00 0.00 N ATOM 223 CA ASN A 17 10.166 13.085 -9.283 1.00 0.00 C ATOM 224 C ASN A 17 10.483 14.441 -8.659 1.00 0.00 C ATOM 225 O ASN A 17 10.570 14.568 -7.436 1.00 0.00 O ATOM 226 CB ASN A 17 11.431 12.225 -9.332 1.00 0.00 C ATOM 227 CG ASN A 17 11.202 10.829 -8.786 1.00 0.00 C ATOM 228 OD1 ASN A 17 11.435 10.565 -7.606 1.00 0.00 O ATOM 229 ND2 ASN A 17 10.742 9.926 -9.645 1.00 0.00 N ATOM 0 H ASN A 17 10.297 13.508 -11.333 1.00 0.00 H new ATOM 0 HA ASN A 17 9.419 12.586 -8.665 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.781 12.157 -10.362 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.220 12.711 -8.759 1.00 0.00 H new ATOM 0 HD21 ASN A 17 10.568 8.970 -9.335 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.563 10.189 -10.614 1.00 0.00 H new ATOM 236 N LEU A 18 10.655 15.450 -9.505 1.00 0.00 N ATOM 237 CA LEU A 18 10.961 16.797 -9.036 1.00 0.00 C ATOM 238 C LEU A 18 9.829 17.345 -8.173 1.00 0.00 C ATOM 239 O LEU A 18 8.809 16.684 -7.975 1.00 0.00 O ATOM 240 CB LEU A 18 11.207 17.728 -10.225 1.00 0.00 C ATOM 241 CG LEU A 18 12.651 17.818 -10.719 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.743 18.720 -11.940 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.565 18.322 -9.612 1.00 0.00 C ATOM 0 H LEU A 18 10.588 15.361 -10.519 1.00 0.00 H new ATOM 0 HA LEU A 18 11.864 16.746 -8.428 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.580 17.399 -11.054 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.874 18.729 -9.952 1.00 0.00 H new ATOM 0 HG LEU A 18 12.978 16.818 -11.005 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.778 18.772 -12.277 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.121 18.316 -12.739 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.396 19.720 -11.681 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.588 18.379 -9.983 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.239 19.312 -9.293 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.524 17.636 -8.766 1.00 0.00 H new ATOM 255 N THR A 19 10.014 18.558 -7.662 1.00 0.00 N ATOM 256 CA THR A 19 9.009 19.195 -6.821 1.00 0.00 C ATOM 257 C THR A 19 8.302 20.321 -7.567 1.00 0.00 C ATOM 258 O THR A 19 7.705 21.206 -6.954 1.00 0.00 O ATOM 259 CB THR A 19 9.632 19.761 -5.531 1.00 0.00 C ATOM 260 OG1 THR A 19 8.605 20.270 -4.674 1.00 0.00 O ATOM 261 CG2 THR A 19 10.627 20.866 -5.851 1.00 0.00 C ATOM 0 H THR A 19 10.852 19.119 -7.816 1.00 0.00 H new ATOM 0 HA THR A 19 8.284 18.425 -6.557 1.00 0.00 H new ATOM 0 HB THR A 19 10.160 18.954 -5.024 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.943 20.756 -5.209 1.00 0.00 H new ATOM 0 HG21 THR A 19 11.054 21.250 -4.925 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.423 20.468 -6.480 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.118 21.673 -6.378 1.00 0.00 H new ATOM 269 N LYS A 20 8.372 20.281 -8.893 1.00 0.00 N ATOM 270 CA LYS A 20 7.737 21.297 -9.724 1.00 0.00 C ATOM 271 C LYS A 20 6.332 20.865 -10.134 1.00 0.00 C ATOM 272 O LYS A 20 6.026 19.673 -10.177 1.00 0.00 O ATOM 273 CB LYS A 20 8.582 21.568 -10.970 1.00 0.00 C ATOM 274 CG LYS A 20 8.040 22.687 -11.842 1.00 0.00 C ATOM 275 CD LYS A 20 9.136 23.319 -12.685 1.00 0.00 C ATOM 276 CE LYS A 20 8.608 24.491 -13.497 1.00 0.00 C ATOM 277 NZ LYS A 20 9.109 25.794 -12.980 1.00 0.00 N ATOM 0 H LYS A 20 8.863 19.555 -9.416 1.00 0.00 H new ATOM 0 HA LYS A 20 7.660 22.213 -9.138 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.597 21.818 -10.663 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.644 20.655 -11.562 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.259 22.296 -12.494 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.579 23.449 -11.213 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.945 23.658 -12.038 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.558 22.571 -13.356 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.906 24.375 -14.539 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.518 24.486 -13.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.727 26.568 -13.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.803 25.917 -11.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.148 25.809 -13.024 1.00 0.00 H new ATOM 291 N CYS A 21 5.482 21.840 -10.436 1.00 0.00 N ATOM 292 CA CYS A 21 4.111 21.561 -10.843 1.00 0.00 C ATOM 293 C CYS A 21 3.779 22.266 -12.155 1.00 0.00 C ATOM 294 O CYS A 21 3.923 23.484 -12.272 1.00 0.00 O ATOM 295 CB CYS A 21 3.132 22.003 -9.753 1.00 0.00 C ATOM 296 SG CYS A 21 2.758 20.712 -8.523 1.00 0.00 S ATOM 0 H CYS A 21 5.719 22.832 -10.406 1.00 0.00 H new ATOM 0 HA CYS A 21 4.016 20.486 -10.993 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.545 22.871 -9.239 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.202 22.323 -10.223 1.00 0.00 H new ATOM 0 HG CYS A 21 1.924 21.180 -7.642 1.00 0.00 H new ATOM 301 N LEU A 22 3.334 21.493 -13.140 1.00 0.00 N ATOM 302 CA LEU A 22 2.981 22.043 -14.444 1.00 0.00 C ATOM 303 C LEU A 22 1.473 22.241 -14.562 1.00 0.00 C ATOM 304 O LEU A 22 0.683 21.618 -13.853 1.00 0.00 O ATOM 305 CB LEU A 22 3.473 21.118 -15.559 1.00 0.00 C ATOM 306 CG LEU A 22 4.932 21.296 -15.983 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.557 19.952 -16.322 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.030 22.246 -17.168 1.00 0.00 C ATOM 0 H LEU A 22 3.209 20.484 -13.060 1.00 0.00 H new ATOM 0 HA LEU A 22 3.465 23.014 -14.544 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.332 20.086 -15.237 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.840 21.268 -16.434 1.00 0.00 H new ATOM 0 HG LEU A 22 5.483 21.729 -15.148 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.595 20.098 -16.621 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.520 19.303 -15.447 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.005 19.490 -17.141 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.075 22.361 -17.457 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.464 21.841 -18.007 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.621 23.217 -16.890 1.00 0.00 H new ATOM 320 N PRO A 23 1.063 23.129 -15.479 1.00 0.00 N ATOM 321 CA PRO A 23 -0.353 23.429 -15.713 1.00 0.00 C ATOM 322 C PRO A 23 -1.091 22.265 -16.366 1.00 0.00 C ATOM 323 O PRO A 23 -0.475 21.290 -16.797 1.00 0.00 O ATOM 324 CB PRO A 23 -0.310 24.632 -16.658 1.00 0.00 C ATOM 325 CG PRO A 23 1.002 24.520 -17.355 1.00 0.00 C ATOM 326 CD PRO A 23 1.949 23.909 -16.359 1.00 0.00 C ATOM 0 HA PRO A 23 -0.888 23.620 -14.783 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.138 24.608 -17.367 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.387 25.570 -16.108 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.919 23.898 -18.246 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.356 25.498 -17.681 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.690 23.276 -16.846 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.496 24.672 -15.805 1.00 0.00 H new ATOM 334 N ARG A 24 -2.414 22.375 -16.437 1.00 0.00 N ATOM 335 CA ARG A 24 -3.236 21.331 -17.037 1.00 0.00 C ATOM 336 C ARG A 24 -3.116 21.352 -18.558 1.00 0.00 C ATOM 337 O ARG A 24 -3.331 20.338 -19.222 1.00 0.00 O ATOM 338 CB ARG A 24 -4.699 21.506 -16.628 1.00 0.00 C ATOM 339 CG ARG A 24 -5.382 22.686 -17.300 1.00 0.00 C ATOM 340 CD ARG A 24 -6.222 22.242 -18.487 1.00 0.00 C ATOM 341 NE ARG A 24 -7.653 22.305 -18.200 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.588 21.841 -19.021 1.00 0.00 C ATOM 343 NH1 ARG A 24 -8.245 21.284 -20.175 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.869 21.935 -18.690 1.00 0.00 N ATOM 0 H ARG A 24 -2.939 23.176 -16.087 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.877 20.368 -16.674 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.246 20.595 -16.869 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.753 21.634 -15.547 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.015 23.201 -16.577 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.630 23.402 -17.632 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.997 22.873 -19.347 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.952 21.222 -18.761 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.950 22.729 -17.321 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.261 21.211 -20.434 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.965 20.928 -20.804 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.137 22.364 -17.804 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.586 21.578 -19.321 1.00 0.00 H new ATOM 358 N ALA A 25 -2.772 22.514 -19.104 1.00 0.00 N ATOM 359 CA ALA A 25 -2.621 22.666 -20.546 1.00 0.00 C ATOM 360 C ALA A 25 -1.395 21.916 -21.052 1.00 0.00 C ATOM 361 O ALA A 25 -1.231 21.713 -22.256 1.00 0.00 O ATOM 362 CB ALA A 25 -2.531 24.140 -20.914 1.00 0.00 C ATOM 0 H ALA A 25 -2.593 23.364 -18.569 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.500 22.236 -21.026 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.418 24.239 -21.994 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.440 24.651 -20.595 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.670 24.587 -20.417 1.00 0.00 H new ATOM 368 N PHE A 26 -0.533 21.506 -20.127 1.00 0.00 N ATOM 369 CA PHE A 26 0.680 20.779 -20.480 1.00 0.00 C ATOM 370 C PHE A 26 0.357 19.575 -21.360 1.00 0.00 C ATOM 371 O PHE A 26 1.194 19.118 -22.139 1.00 0.00 O ATOM 372 CB PHE A 26 1.412 20.320 -19.217 1.00 0.00 C ATOM 373 CG PHE A 26 0.952 18.984 -18.710 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.348 18.807 -18.263 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.819 17.903 -18.680 1.00 0.00 C ATOM 376 CE1 PHE A 26 -0.775 17.578 -17.797 1.00 0.00 C ATOM 377 CE2 PHE A 26 1.397 16.672 -18.215 1.00 0.00 C ATOM 378 CZ PHE A 26 0.099 16.510 -17.771 1.00 0.00 C ATOM 0 H PHE A 26 -0.653 21.665 -19.127 1.00 0.00 H new ATOM 0 HA PHE A 26 1.327 21.454 -21.041 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.481 20.273 -19.423 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.271 21.065 -18.434 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.036 19.640 -18.279 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.836 18.024 -19.024 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.791 17.453 -17.454 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.082 15.837 -18.199 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.231 15.549 -17.404 1.00 0.00 H new ATOM 388 N HIS A 27 -0.864 19.065 -21.229 1.00 0.00 N ATOM 389 CA HIS A 27 -1.300 17.914 -22.011 1.00 0.00 C ATOM 390 C HIS A 27 -1.155 18.186 -23.505 1.00 0.00 C ATOM 391 O HIS A 27 -1.992 18.858 -24.109 1.00 0.00 O ATOM 392 CB HIS A 27 -2.752 17.568 -21.683 1.00 0.00 C ATOM 393 CG HIS A 27 -3.361 16.578 -22.628 1.00 0.00 C ATOM 394 ND1 HIS A 27 -4.697 16.587 -22.970 1.00 0.00 N ATOM 395 CD2 HIS A 27 -2.807 15.546 -23.307 1.00 0.00 C ATOM 396 CE1 HIS A 27 -4.939 15.602 -23.817 1.00 0.00 C ATOM 397 NE2 HIS A 27 -3.809 14.956 -24.038 1.00 0.00 N ATOM 0 H HIS A 27 -1.569 19.431 -20.589 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.665 17.067 -21.750 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.802 17.169 -20.670 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.346 18.482 -21.695 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.771 15.243 -23.279 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.898 15.366 -24.254 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.698 14.149 -24.652 1.00 0.00 H new ATOM 405 N CYS A 28 -0.086 17.661 -24.096 1.00 0.00 N ATOM 406 CA CYS A 28 0.170 17.848 -25.519 1.00 0.00 C ATOM 407 C CYS A 28 0.104 19.326 -25.895 1.00 0.00 C ATOM 408 O CYS A 28 -0.926 19.814 -26.359 1.00 0.00 O ATOM 409 CB CYS A 28 -0.841 17.054 -26.350 1.00 0.00 C ATOM 410 SG CYS A 28 -0.604 15.249 -26.283 1.00 0.00 S ATOM 0 H CYS A 28 0.617 17.103 -23.611 1.00 0.00 H new ATOM 0 HA CYS A 28 1.174 17.481 -25.732 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.847 17.291 -26.003 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.778 17.380 -27.388 1.00 0.00 H new ATOM 415 N ASP A 29 1.210 20.032 -25.690 1.00 0.00 N ATOM 416 CA ASP A 29 1.280 21.454 -26.007 1.00 0.00 C ATOM 417 C ASP A 29 2.047 21.684 -27.305 1.00 0.00 C ATOM 418 O ASP A 29 1.609 22.439 -28.172 1.00 0.00 O ATOM 419 CB ASP A 29 1.945 22.222 -24.864 1.00 0.00 C ATOM 420 CG ASP A 29 3.318 21.677 -24.522 1.00 0.00 C ATOM 421 OD1 ASP A 29 3.389 20.626 -23.850 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.321 22.300 -24.928 1.00 0.00 O ATOM 0 H ASP A 29 2.071 19.643 -25.306 1.00 0.00 H new ATOM 0 HA ASP A 29 0.262 21.822 -26.137 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.033 23.273 -25.139 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.308 22.176 -23.980 1.00 0.00 H new ATOM 427 N GLY A 30 3.196 21.027 -27.432 1.00 0.00 N ATOM 428 CA GLY A 30 4.007 21.174 -28.627 1.00 0.00 C ATOM 429 C GLY A 30 5.470 20.867 -28.376 1.00 0.00 C ATOM 430 O GLY A 30 6.210 20.531 -29.301 1.00 0.00 O ATOM 0 H GLY A 30 3.580 20.396 -26.729 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.628 20.510 -29.404 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.912 22.192 -29.004 1.00 0.00 H new ATOM 434 N LYS A 31 5.891 20.982 -27.121 1.00 0.00 N ATOM 435 CA LYS A 31 7.275 20.715 -26.750 1.00 0.00 C ATOM 436 C LYS A 31 7.399 20.472 -25.249 1.00 0.00 C ATOM 437 O LYS A 31 6.416 20.560 -24.513 1.00 0.00 O ATOM 438 CB LYS A 31 8.171 21.885 -27.163 1.00 0.00 C ATOM 439 CG LYS A 31 7.663 23.236 -26.690 1.00 0.00 C ATOM 440 CD LYS A 31 8.684 24.334 -26.940 1.00 0.00 C ATOM 441 CE LYS A 31 9.397 24.734 -25.657 1.00 0.00 C ATOM 442 NZ LYS A 31 10.166 25.999 -25.822 1.00 0.00 N ATOM 0 H LYS A 31 5.292 21.259 -26.343 1.00 0.00 H new ATOM 0 HA LYS A 31 7.598 19.815 -27.274 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.173 21.723 -26.765 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.258 21.899 -28.249 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.734 23.477 -27.206 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.433 23.187 -25.626 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.415 23.993 -27.673 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.187 25.204 -27.368 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.666 24.855 -24.858 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.073 23.935 -25.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.637 26.238 -24.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.881 25.876 -26.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.517 26.767 -26.088 1.00 0.00 H new ATOM 456 N ASP A 32 8.612 20.167 -24.801 1.00 0.00 N ATOM 457 CA ASP A 32 8.864 19.914 -23.388 1.00 0.00 C ATOM 458 C ASP A 32 8.382 21.082 -22.532 1.00 0.00 C ATOM 459 O ASP A 32 8.551 22.245 -22.900 1.00 0.00 O ATOM 460 CB ASP A 32 10.356 19.673 -23.149 1.00 0.00 C ATOM 461 CG ASP A 32 10.956 18.715 -24.160 1.00 0.00 C ATOM 462 OD1 ASP A 32 11.157 19.128 -25.321 1.00 0.00 O ATOM 463 OD2 ASP A 32 11.224 17.553 -23.790 1.00 0.00 O ATOM 0 H ASP A 32 9.436 20.089 -25.397 1.00 0.00 H new ATOM 0 HA ASP A 32 8.309 19.022 -23.100 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.887 20.624 -23.194 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.501 19.275 -22.145 1.00 0.00 H new ATOM 468 N ASP A 33 7.782 20.764 -21.391 1.00 0.00 N ATOM 469 CA ASP A 33 7.275 21.786 -20.483 1.00 0.00 C ATOM 470 C ASP A 33 8.064 21.792 -19.177 1.00 0.00 C ATOM 471 O ASP A 33 8.222 22.834 -18.540 1.00 0.00 O ATOM 472 CB ASP A 33 5.791 21.552 -20.195 1.00 0.00 C ATOM 473 CG ASP A 33 5.005 21.217 -21.447 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.233 21.872 -22.485 1.00 0.00 O ATOM 475 OD2 ASP A 33 4.162 20.297 -21.389 1.00 0.00 O ATOM 0 H ASP A 33 7.635 19.806 -21.072 1.00 0.00 H new ATOM 0 HA ASP A 33 7.395 22.757 -20.964 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.687 20.740 -19.476 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.369 22.444 -19.732 1.00 0.00 H new ATOM 480 N CYS A 34 8.556 20.622 -18.783 1.00 0.00 N ATOM 481 CA CYS A 34 9.327 20.491 -17.553 1.00 0.00 C ATOM 482 C CYS A 34 10.813 20.715 -17.816 1.00 0.00 C ATOM 483 O CYS A 34 11.396 21.694 -17.353 1.00 0.00 O ATOM 484 CB CYS A 34 9.109 19.109 -16.935 1.00 0.00 C ATOM 485 SG CYS A 34 9.565 19.001 -15.174 1.00 0.00 S ATOM 0 H CYS A 34 8.434 19.750 -19.299 1.00 0.00 H new ATOM 0 HA CYS A 34 8.982 21.253 -16.854 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.060 18.835 -17.045 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.690 18.377 -17.495 1.00 0.00 H new ATOM 490 N GLY A 35 11.421 19.799 -18.564 1.00 0.00 N ATOM 491 CA GLY A 35 12.833 19.914 -18.876 1.00 0.00 C ATOM 492 C GLY A 35 13.628 18.706 -18.422 1.00 0.00 C ATOM 493 O GLY A 35 14.764 18.506 -18.848 1.00 0.00 O ATOM 0 H GLY A 35 10.960 18.979 -18.959 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.955 20.042 -19.952 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.235 20.809 -18.401 1.00 0.00 H new ATOM 497 N ASN A 36 13.029 17.899 -17.552 1.00 0.00 N ATOM 498 CA ASN A 36 13.689 16.705 -17.037 1.00 0.00 C ATOM 499 C ASN A 36 13.343 15.483 -17.883 1.00 0.00 C ATOM 500 O ASN A 36 14.108 14.522 -17.947 1.00 0.00 O ATOM 501 CB ASN A 36 13.286 16.461 -15.581 1.00 0.00 C ATOM 502 CG ASN A 36 11.831 16.058 -15.444 1.00 0.00 C ATOM 503 OD1 ASN A 36 10.985 16.463 -16.242 1.00 0.00 O ATOM 504 ND2 ASN A 36 11.532 15.257 -14.428 1.00 0.00 N ATOM 0 H ASN A 36 12.088 18.050 -17.189 1.00 0.00 H new ATOM 0 HA ASN A 36 14.766 16.867 -17.087 1.00 0.00 H new ATOM 0 HB2 ASN A 36 13.918 15.680 -15.158 1.00 0.00 H new ATOM 0 HB3 ASN A 36 13.466 17.366 -15.001 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.569 14.953 -14.285 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.265 14.946 -13.791 1.00 0.00 H new ATOM 511 N GLY A 37 12.183 15.530 -18.532 1.00 0.00 N ATOM 512 CA GLY A 37 11.756 14.422 -19.366 1.00 0.00 C ATOM 513 C GLY A 37 10.648 13.608 -18.727 1.00 0.00 C ATOM 514 O GLY A 37 10.690 12.378 -18.733 1.00 0.00 O ATOM 0 H GLY A 37 11.532 16.315 -18.495 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.413 14.806 -20.327 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.609 13.774 -19.568 1.00 0.00 H new ATOM 518 N ALA A 38 9.656 14.296 -18.171 1.00 0.00 N ATOM 519 CA ALA A 38 8.532 13.629 -17.525 1.00 0.00 C ATOM 520 C ALA A 38 7.206 14.084 -18.123 1.00 0.00 C ATOM 521 O ALA A 38 6.377 13.264 -18.517 1.00 0.00 O ATOM 522 CB ALA A 38 8.555 13.890 -16.026 1.00 0.00 C ATOM 0 H ALA A 38 9.608 15.315 -18.155 1.00 0.00 H new ATOM 0 HA ALA A 38 8.629 12.557 -17.698 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.710 13.386 -15.556 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.485 13.509 -15.605 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.486 14.962 -15.842 1.00 0.00 H new ATOM 528 N ASP A 39 7.010 15.397 -18.187 1.00 0.00 N ATOM 529 CA ASP A 39 5.784 15.962 -18.738 1.00 0.00 C ATOM 530 C ASP A 39 5.598 15.543 -20.193 1.00 0.00 C ATOM 531 O ASP A 39 4.475 15.483 -20.693 1.00 0.00 O ATOM 532 CB ASP A 39 5.807 17.487 -18.632 1.00 0.00 C ATOM 533 CG ASP A 39 6.670 18.129 -19.700 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.912 18.059 -19.581 1.00 0.00 O ATOM 535 OD2 ASP A 39 6.105 18.700 -20.656 1.00 0.00 O ATOM 0 H ASP A 39 7.685 16.090 -17.864 1.00 0.00 H new ATOM 0 HA ASP A 39 4.944 15.578 -18.158 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.789 17.869 -18.713 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.178 17.774 -17.648 1.00 0.00 H new ATOM 540 N GLU A 40 6.708 15.256 -20.867 1.00 0.00 N ATOM 541 CA GLU A 40 6.666 14.845 -22.265 1.00 0.00 C ATOM 542 C GLU A 40 5.708 13.673 -22.460 1.00 0.00 C ATOM 543 O GLU A 40 5.045 13.566 -23.491 1.00 0.00 O ATOM 544 CB GLU A 40 8.066 14.459 -22.748 1.00 0.00 C ATOM 545 CG GLU A 40 8.968 15.653 -23.016 1.00 0.00 C ATOM 546 CD GLU A 40 8.565 16.421 -24.260 1.00 0.00 C ATOM 547 OE1 GLU A 40 7.504 17.078 -24.235 1.00 0.00 O ATOM 548 OE2 GLU A 40 9.312 16.363 -25.260 1.00 0.00 O ATOM 0 H GLU A 40 7.646 15.301 -20.468 1.00 0.00 H new ATOM 0 HA GLU A 40 6.305 15.688 -22.854 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.536 13.820 -22.000 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.977 13.870 -23.661 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.943 16.323 -22.156 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.997 15.310 -23.123 1.00 0.00 H new ATOM 555 N GLU A 41 5.643 12.798 -21.462 1.00 0.00 N ATOM 556 CA GLU A 41 4.768 11.633 -21.524 1.00 0.00 C ATOM 557 C GLU A 41 3.317 12.054 -21.739 1.00 0.00 C ATOM 558 O GLU A 41 3.013 13.241 -21.843 1.00 0.00 O ATOM 559 CB GLU A 41 4.886 10.809 -20.241 1.00 0.00 C ATOM 560 CG GLU A 41 6.309 10.384 -19.919 1.00 0.00 C ATOM 561 CD GLU A 41 6.576 8.931 -20.261 1.00 0.00 C ATOM 562 OE1 GLU A 41 5.882 8.393 -21.150 1.00 0.00 O ATOM 563 OE2 GLU A 41 7.479 8.332 -19.640 1.00 0.00 O ATOM 0 H GLU A 41 6.185 12.873 -20.601 1.00 0.00 H new ATOM 0 HA GLU A 41 5.081 11.021 -22.370 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.492 11.391 -19.408 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.262 9.920 -20.332 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.006 11.017 -20.468 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.501 10.545 -18.858 1.00 0.00 H new ATOM 570 N ASN A 42 2.425 11.070 -21.806 1.00 0.00 N ATOM 571 CA ASN A 42 1.006 11.338 -22.010 1.00 0.00 C ATOM 572 C ASN A 42 0.766 11.997 -23.365 1.00 0.00 C ATOM 573 O ASN A 42 -0.256 12.650 -23.578 1.00 0.00 O ATOM 574 CB ASN A 42 0.469 12.233 -20.892 1.00 0.00 C ATOM 575 CG ASN A 42 -0.737 11.630 -20.198 1.00 0.00 C ATOM 576 OD1 ASN A 42 -1.873 12.039 -20.436 1.00 0.00 O ATOM 577 ND2 ASN A 42 -0.494 10.653 -19.333 1.00 0.00 N ATOM 0 H ASN A 42 2.660 10.081 -21.722 1.00 0.00 H new ATOM 0 HA ASN A 42 0.475 10.386 -21.990 1.00 0.00 H new ATOM 0 HB2 ASN A 42 1.257 12.407 -20.159 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.199 13.204 -21.306 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.266 10.210 -18.835 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.464 10.346 -19.167 1.00 0.00 H new ATOM 584 N CYS A 43 1.715 11.821 -24.279 1.00 0.00 N ATOM 585 CA CYS A 43 1.608 12.398 -25.613 1.00 0.00 C ATOM 586 C CYS A 43 2.413 11.586 -26.623 1.00 0.00 C ATOM 587 O CYS A 43 2.852 12.108 -27.647 1.00 0.00 O ATOM 588 CB CYS A 43 2.095 13.849 -25.605 1.00 0.00 C ATOM 589 SG CYS A 43 1.280 14.913 -26.839 1.00 0.00 S ATOM 0 H CYS A 43 2.567 11.283 -24.119 1.00 0.00 H new ATOM 0 HA CYS A 43 0.559 12.375 -25.908 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.932 14.270 -24.613 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.170 13.861 -25.784 1.00 0.00 H new ATOM 594 N GLY A 44 2.602 10.304 -26.327 1.00 0.00 N ATOM 595 CA GLY A 44 3.354 9.439 -27.218 1.00 0.00 C ATOM 596 C GLY A 44 2.473 8.425 -27.921 1.00 0.00 C ATOM 597 O GLY A 44 1.759 7.684 -27.248 1.00 0.00 O ATOM 0 H GLY A 44 2.248 9.848 -25.486 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.868 10.047 -27.962 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.122 8.916 -26.649 1.00 0.00 H new