USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 301 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 45 LYS NZ :NH3+ -115:sc= 0.606 (180deg=-0.3) USER MOD Set 1.2: A 46 ASN : amide:sc= 0.889 K(o=2.2,f=-8.9!) USER MOD Set 1.3: A 49 LYS NZ :NH3+ -120:sc= 0.745 (180deg=0) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.135 F(o=-2.6!,f=-0.14) USER MOD Single : A 15 ASN : amide:sc= -0.896 X(o=-0.9,f=-0.99) USER MOD Single : A 18 LYS NZ :NH3+ 148:sc= -0.217 (180deg=-1.4!) USER MOD Single : A 19 LYS NZ :NH3+ -114:sc= -1.9 (180deg=-6.17!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -4.31! C(o=-4.3!,f=-4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 138:sc= 0.31 (180deg=-0.39) USER MOD Single : A 36 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0124) USER MOD Single : A 40 HIS : no HD1:sc= -2.61! C(o=-2.6!,f=-3.6!) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.5 F(o=-2.6!,f=-0.5) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -15.848 9.447 4.384 1.00 0.00 N ATOM 156 CA GLU A 13 -16.957 9.890 3.481 1.00 0.00 C ATOM 157 C GLU A 13 -18.358 9.432 3.919 1.00 0.00 C ATOM 158 O GLU A 13 -19.331 10.130 3.704 1.00 0.00 O ATOM 159 CB GLU A 13 -16.651 9.346 2.074 1.00 0.00 C ATOM 160 CG GLU A 13 -17.521 10.068 0.992 1.00 0.00 C ATOM 161 CD GLU A 13 -18.753 9.241 0.527 1.00 0.00 C ATOM 162 OE1 GLU A 13 -19.036 8.216 1.133 1.00 0.00 O ATOM 163 OE2 GLU A 13 -19.359 9.692 -0.430 1.00 0.00 O ATOM 0 HA GLU A 13 -16.990 10.979 3.511 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.594 9.486 1.848 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -16.844 8.274 2.045 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -17.865 11.022 1.392 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -16.897 10.292 0.127 1.00 0.00 H new ATOM 170 N ASN A 14 -18.463 8.279 4.527 1.00 0.00 N ATOM 171 CA ASN A 14 -19.829 7.815 4.952 1.00 0.00 C ATOM 172 C ASN A 14 -20.302 8.564 6.186 1.00 0.00 C ATOM 173 O ASN A 14 -21.483 8.808 6.345 1.00 0.00 O ATOM 174 CB ASN A 14 -19.791 6.295 5.249 1.00 0.00 C ATOM 175 CG ASN A 14 -19.722 5.517 3.929 1.00 0.00 C ATOM 176 OD1 ASN A 14 -19.227 6.112 2.884 1.00 0.00 O flip ATOM 177 ND2 ASN A 14 -20.122 4.374 3.838 1.00 0.00 N flip ATOM 0 H ASN A 14 -17.690 7.650 4.745 1.00 0.00 H new ATOM 0 HA ASN A 14 -20.528 8.017 4.140 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -18.927 6.056 5.869 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -20.678 6.001 5.811 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -20.511 3.903 4.655 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -20.069 3.885 2.945 1.00 0.00 H new ATOM 184 N ASN A 15 -19.370 8.914 7.028 1.00 0.00 N ATOM 185 CA ASN A 15 -19.737 9.659 8.274 1.00 0.00 C ATOM 186 C ASN A 15 -20.608 10.859 7.893 1.00 0.00 C ATOM 187 O ASN A 15 -21.660 11.057 8.470 1.00 0.00 O ATOM 188 CB ASN A 15 -18.427 10.098 9.003 1.00 0.00 C ATOM 189 CG ASN A 15 -17.758 11.325 8.386 1.00 0.00 C ATOM 190 OD1 ASN A 15 -17.885 12.415 8.891 1.00 0.00 O ATOM 191 ND2 ASN A 15 -17.043 11.203 7.308 1.00 0.00 N ATOM 0 H ASN A 15 -18.375 8.720 6.912 1.00 0.00 H new ATOM 0 HA ASN A 15 -20.308 9.029 8.956 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -18.657 10.308 10.048 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -17.721 9.268 8.993 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -16.596 12.023 6.897 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -16.929 10.288 6.873 1.00 0.00 H new ATOM 198 N CYS A 16 -20.173 11.620 6.924 1.00 0.00 N ATOM 199 CA CYS A 16 -20.987 12.794 6.520 1.00 0.00 C ATOM 200 C CYS A 16 -22.198 12.335 5.729 1.00 0.00 C ATOM 201 O CYS A 16 -23.197 13.021 5.708 1.00 0.00 O ATOM 202 CB CYS A 16 -20.197 13.740 5.626 1.00 0.00 C ATOM 203 SG CYS A 16 -18.563 14.331 6.133 1.00 0.00 S ATOM 0 H CYS A 16 -19.306 11.481 6.406 1.00 0.00 H new ATOM 0 HA CYS A 16 -21.281 13.310 7.434 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -20.076 13.246 4.662 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -20.819 14.619 5.458 1.00 0.00 H new ATOM 208 N ARG A 17 -22.104 11.191 5.099 1.00 0.00 N ATOM 209 CA ARG A 17 -23.270 10.707 4.304 1.00 0.00 C ATOM 210 C ARG A 17 -24.432 10.535 5.264 1.00 0.00 C ATOM 211 O ARG A 17 -25.539 10.973 5.015 1.00 0.00 O ATOM 212 CB ARG A 17 -22.893 9.383 3.643 1.00 0.00 C ATOM 213 CG ARG A 17 -23.965 9.015 2.599 1.00 0.00 C ATOM 214 CD ARG A 17 -23.284 8.343 1.391 1.00 0.00 C ATOM 215 NE ARG A 17 -23.921 8.887 0.157 1.00 0.00 N ATOM 216 CZ ARG A 17 -24.383 8.075 -0.749 1.00 0.00 C ATOM 217 NH1 ARG A 17 -25.433 7.346 -0.487 1.00 0.00 N ATOM 218 NH2 ARG A 17 -23.756 8.035 -1.887 1.00 0.00 N ATOM 0 H ARG A 17 -21.286 10.582 5.100 1.00 0.00 H new ATOM 0 HA ARG A 17 -23.551 11.409 3.519 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -21.917 9.466 3.166 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -22.815 8.597 4.394 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -24.701 8.342 3.038 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -24.501 9.909 2.279 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -22.213 8.548 1.392 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -23.402 7.260 1.438 1.00 0.00 H new ATOM 0 HE ARG A 17 -23.995 9.896 0.023 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -25.887 7.414 0.424 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -25.800 6.708 -1.193 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -22.938 8.625 -2.040 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -24.082 7.413 -2.627 1.00 0.00 H new ATOM 232 N LYS A 18 -24.117 9.900 6.357 1.00 0.00 N ATOM 233 CA LYS A 18 -25.176 9.680 7.371 1.00 0.00 C ATOM 234 C LYS A 18 -25.444 11.040 8.000 1.00 0.00 C ATOM 235 O LYS A 18 -26.588 11.445 8.076 1.00 0.00 O ATOM 236 CB LYS A 18 -24.675 8.672 8.419 1.00 0.00 C ATOM 237 CG LYS A 18 -25.295 7.308 8.077 1.00 0.00 C ATOM 238 CD LYS A 18 -24.997 6.295 9.201 1.00 0.00 C ATOM 239 CE LYS A 18 -25.215 4.875 8.657 1.00 0.00 C ATOM 240 NZ LYS A 18 -24.290 4.624 7.514 1.00 0.00 N ATOM 0 H LYS A 18 -23.194 9.532 6.587 1.00 0.00 H new ATOM 0 HA LYS A 18 -26.089 9.272 6.937 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -23.587 8.613 8.406 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -24.965 8.985 9.422 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -26.372 7.412 7.946 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -24.893 6.943 7.132 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -23.972 6.412 9.552 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -25.649 6.476 10.055 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -25.040 4.143 9.445 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -26.249 4.754 8.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -24.028 3.618 7.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -24.763 4.876 6.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -23.433 5.203 7.627 1.00 0.00 H new ATOM 254 N LYS A 19 -24.413 11.724 8.437 1.00 0.00 N ATOM 255 CA LYS A 19 -24.608 13.071 9.061 1.00 0.00 C ATOM 256 C LYS A 19 -25.622 13.895 8.257 1.00 0.00 C ATOM 257 O LYS A 19 -26.562 14.414 8.806 1.00 0.00 O ATOM 258 CB LYS A 19 -23.236 13.787 9.122 1.00 0.00 C ATOM 259 CG LYS A 19 -23.045 14.747 10.348 1.00 0.00 C ATOM 260 CD LYS A 19 -24.197 14.739 11.408 1.00 0.00 C ATOM 261 CE LYS A 19 -24.097 13.476 12.304 1.00 0.00 C ATOM 262 NZ LYS A 19 -25.451 13.045 12.763 1.00 0.00 N ATOM 0 H LYS A 19 -23.445 11.407 8.388 1.00 0.00 H new ATOM 0 HA LYS A 19 -25.005 12.959 10.070 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -22.450 13.033 9.144 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -23.101 14.361 8.205 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -22.114 14.483 10.850 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -22.929 15.764 9.974 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -24.139 15.636 12.025 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -25.164 14.760 10.905 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -23.621 12.667 11.749 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -23.465 13.685 13.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -25.522 13.162 13.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -26.177 13.627 12.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -25.599 12.045 12.517 1.00 0.00 H new ATOM 276 N TYR A 20 -25.420 13.991 6.975 1.00 0.00 N ATOM 277 CA TYR A 20 -26.336 14.761 6.080 1.00 0.00 C ATOM 278 C TYR A 20 -27.805 14.388 6.357 1.00 0.00 C ATOM 279 O TYR A 20 -28.697 15.211 6.381 1.00 0.00 O ATOM 280 CB TYR A 20 -25.894 14.430 4.615 1.00 0.00 C ATOM 281 CG TYR A 20 -27.081 14.225 3.663 1.00 0.00 C ATOM 282 CD1 TYR A 20 -27.979 15.238 3.410 1.00 0.00 C ATOM 283 CD2 TYR A 20 -27.261 13.002 3.047 1.00 0.00 C ATOM 284 CE1 TYR A 20 -29.037 15.031 2.555 1.00 0.00 C ATOM 285 CE2 TYR A 20 -28.321 12.799 2.191 1.00 0.00 C ATOM 286 CZ TYR A 20 -29.215 13.814 1.942 1.00 0.00 C ATOM 287 OH TYR A 20 -30.281 13.622 1.092 1.00 0.00 O ATOM 0 H TYR A 20 -24.634 13.555 6.492 1.00 0.00 H new ATOM 0 HA TYR A 20 -26.272 15.835 6.254 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -25.269 15.239 4.238 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -25.280 13.529 4.621 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -27.852 16.200 3.885 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -26.565 12.198 3.238 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -29.735 15.833 2.364 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.451 11.839 1.714 1.00 0.00 H new ATOM 0 HH TYR A 20 -30.260 12.707 0.742 1.00 0.00 H new ATOM 297 N ASP A 21 -27.990 13.125 6.583 1.00 0.00 N ATOM 298 CA ASP A 21 -29.330 12.540 6.861 1.00 0.00 C ATOM 299 C ASP A 21 -29.658 12.603 8.348 1.00 0.00 C ATOM 300 O ASP A 21 -30.788 12.415 8.759 1.00 0.00 O ATOM 301 CB ASP A 21 -29.258 11.114 6.343 1.00 0.00 C ATOM 302 CG ASP A 21 -29.737 11.037 4.879 1.00 0.00 C ATOM 303 OD1 ASP A 21 -30.843 11.482 4.615 1.00 0.00 O ATOM 304 OD2 ASP A 21 -28.959 10.526 4.088 1.00 0.00 O ATOM 0 H ASP A 21 -27.234 12.441 6.587 1.00 0.00 H new ATOM 0 HA ASP A 21 -30.132 13.092 6.371 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -28.234 10.748 6.415 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -29.873 10.465 6.966 1.00 0.00 H new ATOM 309 N LEU A 22 -28.641 12.868 9.114 1.00 0.00 N ATOM 310 CA LEU A 22 -28.766 12.978 10.596 1.00 0.00 C ATOM 311 C LEU A 22 -28.419 14.432 10.991 1.00 0.00 C ATOM 312 O LEU A 22 -28.034 14.696 12.115 1.00 0.00 O ATOM 313 CB LEU A 22 -27.784 11.991 11.246 1.00 0.00 C ATOM 314 CG LEU A 22 -28.046 10.530 10.805 1.00 0.00 C ATOM 315 CD1 LEU A 22 -26.909 9.641 11.352 1.00 0.00 C ATOM 316 CD2 LEU A 22 -29.389 10.036 11.379 1.00 0.00 C ATOM 0 H LEU A 22 -27.695 13.018 8.764 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.775 12.739 10.932 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.764 12.270 10.984 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -27.865 12.062 12.331 1.00 0.00 H new ATOM 0 HG LEU A 22 -28.083 10.479 9.717 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -27.078 8.607 11.050 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.955 9.984 10.953 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -26.890 9.703 12.440 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -29.564 9.008 11.063 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -29.358 10.081 12.468 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -30.196 10.670 11.013 1.00 0.00 H new ATOM 328 N CYS A 23 -28.566 15.303 10.024 1.00 0.00 N ATOM 329 CA CYS A 23 -28.292 16.771 10.168 1.00 0.00 C ATOM 330 C CYS A 23 -29.517 17.575 9.744 1.00 0.00 C ATOM 331 O CYS A 23 -29.811 18.581 10.356 1.00 0.00 O ATOM 332 CB CYS A 23 -27.088 17.163 9.276 1.00 0.00 C ATOM 333 SG CYS A 23 -26.967 18.842 8.595 1.00 0.00 S ATOM 0 H CYS A 23 -28.882 15.042 9.090 1.00 0.00 H new ATOM 0 HA CYS A 23 -28.063 16.989 11.211 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -26.183 16.983 9.857 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -27.070 16.470 8.435 1.00 0.00 H new ATOM 338 N ILE A 24 -30.181 17.119 8.705 1.00 0.00 N ATOM 339 CA ILE A 24 -31.402 17.840 8.212 1.00 0.00 C ATOM 340 C ILE A 24 -32.470 17.946 9.326 1.00 0.00 C ATOM 341 O ILE A 24 -33.439 17.220 9.461 1.00 0.00 O ATOM 342 CB ILE A 24 -31.888 17.061 6.905 1.00 0.00 C ATOM 343 CG1 ILE A 24 -31.364 17.853 5.676 1.00 0.00 C ATOM 344 CG2 ILE A 24 -33.406 17.007 6.709 1.00 0.00 C ATOM 345 CD1 ILE A 24 -30.930 16.882 4.566 1.00 0.00 C ATOM 0 H ILE A 24 -29.931 16.282 8.179 1.00 0.00 H new ATOM 0 HA ILE A 24 -31.193 18.876 7.947 1.00 0.00 H new ATOM 0 HB ILE A 24 -31.518 16.041 7.012 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -32.143 18.518 5.304 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -30.523 18.481 5.970 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -33.636 16.458 5.796 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.865 16.504 7.560 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -33.799 18.021 6.631 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -30.565 17.448 3.709 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -30.136 16.235 4.939 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -31.781 16.273 4.262 1.00 0.00 H new ATOM 357 N ARG A 25 -32.216 18.927 10.143 1.00 0.00 N ATOM 358 CA ARG A 25 -33.068 19.267 11.302 1.00 0.00 C ATOM 359 C ARG A 25 -33.890 20.440 10.834 1.00 0.00 C ATOM 360 O ARG A 25 -33.953 21.463 11.492 1.00 0.00 O ATOM 361 CB ARG A 25 -32.175 19.662 12.506 1.00 0.00 C ATOM 362 CG ARG A 25 -32.068 18.482 13.506 1.00 0.00 C ATOM 363 CD ARG A 25 -31.371 17.235 12.903 1.00 0.00 C ATOM 364 NE ARG A 25 -32.331 16.488 12.031 1.00 0.00 N ATOM 365 CZ ARG A 25 -32.717 15.283 12.344 1.00 0.00 C ATOM 366 NH1 ARG A 25 -31.885 14.290 12.204 1.00 0.00 N ATOM 367 NH2 ARG A 25 -33.931 15.128 12.786 1.00 0.00 N ATOM 0 H ARG A 25 -31.405 19.537 10.042 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.695 18.438 11.630 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -31.182 19.941 12.155 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -32.593 20.535 13.007 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -31.516 18.809 14.387 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -33.068 18.206 13.841 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -30.500 17.539 12.323 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -31.011 16.587 13.702 1.00 0.00 H new ATOM 0 HE ARG A 25 -32.687 16.927 11.182 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -30.943 14.460 11.853 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -32.176 13.343 12.446 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -34.547 15.936 12.878 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -34.266 14.199 13.040 1.00 0.00 H new ATOM 381 N CYS A 26 -34.520 20.264 9.702 1.00 0.00 N ATOM 382 CA CYS A 26 -35.371 21.364 9.146 1.00 0.00 C ATOM 383 C CYS A 26 -36.510 21.780 10.077 1.00 0.00 C ATOM 384 O CYS A 26 -37.372 22.557 9.720 1.00 0.00 O ATOM 385 CB CYS A 26 -35.975 20.943 7.852 1.00 0.00 C ATOM 386 SG CYS A 26 -34.886 20.111 6.672 1.00 0.00 S ATOM 0 H CYS A 26 -34.484 19.414 9.140 1.00 0.00 H new ATOM 0 HA CYS A 26 -34.704 22.217 9.019 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -36.811 20.278 8.069 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.388 21.827 7.367 1.00 0.00 H new ATOM 391 N GLN A 27 -36.480 21.237 11.259 1.00 0.00 N ATOM 392 CA GLN A 27 -37.500 21.540 12.256 1.00 0.00 C ATOM 393 C GLN A 27 -36.738 22.396 13.292 1.00 0.00 C ATOM 394 O GLN A 27 -35.993 23.281 12.925 1.00 0.00 O ATOM 395 CB GLN A 27 -38.026 20.188 12.821 1.00 0.00 C ATOM 396 CG GLN A 27 -36.857 19.292 13.344 1.00 0.00 C ATOM 397 CD GLN A 27 -36.424 18.281 12.278 1.00 0.00 C ATOM 398 OE1 GLN A 27 -35.928 17.220 12.585 1.00 0.00 O ATOM 399 NE2 GLN A 27 -36.586 18.567 11.019 1.00 0.00 N ATOM 0 H GLN A 27 -35.765 20.579 11.569 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.378 22.076 11.897 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -38.729 20.380 13.631 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -38.574 19.656 12.043 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -36.010 19.919 13.622 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.172 18.765 14.244 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -37.003 19.458 10.748 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -36.296 17.901 10.303 1.00 0.00 H new ATOM 408 N GLY A 28 -36.949 22.097 14.543 1.00 0.00 N ATOM 409 CA GLY A 28 -36.308 22.794 15.708 1.00 0.00 C ATOM 410 C GLY A 28 -35.250 23.872 15.431 1.00 0.00 C ATOM 411 O GLY A 28 -35.497 25.029 15.704 1.00 0.00 O ATOM 0 H GLY A 28 -37.581 21.348 14.826 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -37.102 23.254 16.296 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -35.847 22.032 16.336 1.00 0.00 H new ATOM 415 N LYS A 29 -34.112 23.507 14.901 1.00 0.00 N ATOM 416 CA LYS A 29 -33.070 24.552 14.639 1.00 0.00 C ATOM 417 C LYS A 29 -33.151 25.198 13.243 1.00 0.00 C ATOM 418 O LYS A 29 -32.579 26.248 13.043 1.00 0.00 O ATOM 419 CB LYS A 29 -31.678 23.891 14.891 1.00 0.00 C ATOM 420 CG LYS A 29 -31.119 23.203 13.637 1.00 0.00 C ATOM 421 CD LYS A 29 -29.842 22.377 13.955 1.00 0.00 C ATOM 422 CE LYS A 29 -28.774 23.287 14.606 1.00 0.00 C ATOM 423 NZ LYS A 29 -27.465 22.582 14.705 1.00 0.00 N ATOM 0 H LYS A 29 -33.859 22.553 14.642 1.00 0.00 H new ATOM 0 HA LYS A 29 -33.241 25.387 15.318 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -30.974 24.651 15.229 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -31.767 23.159 15.694 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -31.879 22.548 13.212 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -30.888 23.955 12.882 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -30.089 21.554 14.626 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -29.447 21.935 13.040 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -28.658 24.197 14.017 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -29.105 23.590 15.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -26.764 23.212 15.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -27.575 21.726 15.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -27.142 22.315 13.753 1.00 0.00 H new ATOM 437 N TRP A 30 -33.835 24.594 12.303 1.00 0.00 N ATOM 438 CA TRP A 30 -33.946 25.204 10.927 1.00 0.00 C ATOM 439 C TRP A 30 -35.438 25.545 10.717 1.00 0.00 C ATOM 440 O TRP A 30 -35.943 25.555 9.608 1.00 0.00 O ATOM 441 CB TRP A 30 -33.537 24.227 9.800 1.00 0.00 C ATOM 442 CG TRP A 30 -32.035 24.088 9.627 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.249 23.370 10.446 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.186 24.604 8.692 1.00 0.00 C ATOM 445 NE1 TRP A 30 -29.991 23.395 10.109 1.00 0.00 N ATOM 446 CE2 TRP A 30 -29.915 24.143 9.042 1.00 0.00 C ATOM 447 CE3 TRP A 30 -31.344 25.400 7.580 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -28.810 24.494 8.274 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -30.246 25.753 6.814 1.00 0.00 C ATOM 450 CH2 TRP A 30 -28.979 25.306 7.155 1.00 0.00 C ATOM 0 H TRP A 30 -34.323 23.706 12.422 1.00 0.00 H new ATOM 0 HA TRP A 30 -33.282 26.067 10.877 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -33.962 23.245 10.010 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -33.972 24.568 8.860 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -31.623 22.825 11.300 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.220 22.925 10.583 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -32.328 25.750 7.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -27.826 24.139 8.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -30.378 26.381 5.945 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -28.126 25.586 6.555 1.00 0.00 H new ATOM 461 N ALA A 31 -36.114 25.827 11.797 1.00 0.00 N ATOM 462 CA ALA A 31 -37.563 26.171 11.751 1.00 0.00 C ATOM 463 C ALA A 31 -37.834 27.455 10.975 1.00 0.00 C ATOM 464 O ALA A 31 -38.022 28.524 11.521 1.00 0.00 O ATOM 465 CB ALA A 31 -38.064 26.283 13.210 1.00 0.00 C ATOM 0 H ALA A 31 -35.711 25.833 12.734 1.00 0.00 H new ATOM 0 HA ALA A 31 -38.102 25.388 11.218 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -39.125 26.535 13.212 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -37.916 25.331 13.720 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -37.505 27.063 13.728 1.00 0.00 H new ATOM 471 N GLY A 32 -37.840 27.270 9.687 1.00 0.00 N ATOM 472 CA GLY A 32 -38.093 28.421 8.764 1.00 0.00 C ATOM 473 C GLY A 32 -36.939 28.637 7.817 1.00 0.00 C ATOM 474 O GLY A 32 -36.961 29.493 6.957 1.00 0.00 O ATOM 0 H GLY A 32 -37.681 26.373 9.228 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.003 28.237 8.193 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -38.260 29.326 9.348 1.00 0.00 H new ATOM 478 N LYS A 33 -35.956 27.814 8.029 1.00 0.00 N ATOM 479 CA LYS A 33 -34.717 27.822 7.211 1.00 0.00 C ATOM 480 C LYS A 33 -34.920 26.569 6.314 1.00 0.00 C ATOM 481 O LYS A 33 -34.011 26.035 5.700 1.00 0.00 O ATOM 482 CB LYS A 33 -33.510 27.699 8.191 1.00 0.00 C ATOM 483 CG LYS A 33 -33.405 28.972 9.078 1.00 0.00 C ATOM 484 CD LYS A 33 -34.431 28.916 10.244 1.00 0.00 C ATOM 485 CE LYS A 33 -33.808 29.400 11.567 1.00 0.00 C ATOM 486 NZ LYS A 33 -32.591 28.608 11.913 1.00 0.00 N ATOM 0 H LYS A 33 -35.962 27.108 8.765 1.00 0.00 H new ATOM 0 HA LYS A 33 -34.526 28.711 6.610 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -33.632 26.818 8.821 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -32.587 27.563 7.627 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -32.395 29.059 9.479 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -33.585 29.860 8.471 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -35.295 29.534 10.000 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -34.793 27.895 10.363 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -33.547 30.455 11.484 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -34.541 29.315 12.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -31.851 29.246 12.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -32.828 27.911 12.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -32.245 28.114 11.065 1.00 0.00 H new ATOM 500 N ARG A 34 -36.160 26.137 6.262 1.00 0.00 N ATOM 501 CA ARG A 34 -36.537 24.946 5.459 1.00 0.00 C ATOM 502 C ARG A 34 -36.331 25.278 3.988 1.00 0.00 C ATOM 503 O ARG A 34 -36.817 26.270 3.485 1.00 0.00 O ATOM 504 CB ARG A 34 -38.019 24.595 5.720 1.00 0.00 C ATOM 505 CG ARG A 34 -38.124 23.182 6.318 1.00 0.00 C ATOM 506 CD ARG A 34 -37.556 22.100 5.342 1.00 0.00 C ATOM 507 NE ARG A 34 -38.374 22.175 4.101 1.00 0.00 N ATOM 508 CZ ARG A 34 -39.363 21.348 3.924 1.00 0.00 C ATOM 509 NH1 ARG A 34 -39.153 20.176 3.398 1.00 0.00 N ATOM 510 NH2 ARG A 34 -40.547 21.736 4.292 1.00 0.00 N ATOM 0 H ARG A 34 -36.937 26.575 6.756 1.00 0.00 H new ATOM 0 HA ARG A 34 -35.922 24.090 5.736 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -38.459 25.322 6.402 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -38.584 24.649 4.789 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -37.579 23.144 7.261 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -39.167 22.958 6.543 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -36.505 22.288 5.125 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -37.617 21.107 5.787 1.00 0.00 H new ATOM 0 HE ARG A 34 -38.160 22.874 3.390 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -38.210 19.902 3.122 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -39.932 19.531 3.261 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -40.676 22.660 4.703 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -41.348 21.116 4.170 1.00 0.00 H new ATOM 524 N GLY A 35 -35.611 24.410 3.338 1.00 0.00 N ATOM 525 CA GLY A 35 -35.300 24.587 1.886 1.00 0.00 C ATOM 526 C GLY A 35 -33.782 24.751 1.854 1.00 0.00 C ATOM 527 O GLY A 35 -33.117 24.358 0.917 1.00 0.00 O ATOM 0 H GLY A 35 -35.216 23.568 3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -35.621 23.726 1.300 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -35.805 25.460 1.473 1.00 0.00 H new ATOM 531 N LYS A 36 -33.302 25.334 2.921 1.00 0.00 N ATOM 532 CA LYS A 36 -31.846 25.580 3.085 1.00 0.00 C ATOM 533 C LYS A 36 -31.334 24.457 3.989 1.00 0.00 C ATOM 534 O LYS A 36 -30.266 23.955 3.676 1.00 0.00 O ATOM 535 CB LYS A 36 -31.652 26.978 3.721 1.00 0.00 C ATOM 536 CG LYS A 36 -30.172 27.441 3.553 1.00 0.00 C ATOM 537 CD LYS A 36 -30.096 28.579 2.508 1.00 0.00 C ATOM 538 CE LYS A 36 -28.652 29.106 2.400 1.00 0.00 C ATOM 539 NZ LYS A 36 -27.795 28.118 1.680 1.00 0.00 N ATOM 0 H LYS A 36 -33.875 25.656 3.701 1.00 0.00 H new ATOM 0 HA LYS A 36 -31.297 25.576 2.144 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -32.322 27.697 3.250 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -31.913 26.945 4.779 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -29.778 27.786 4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -29.552 26.602 3.237 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -30.431 28.214 1.537 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -30.767 29.390 2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -28.644 30.059 1.871 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -28.249 29.290 3.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -26.837 28.506 1.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -27.749 27.234 2.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -28.201 27.924 0.742 1.00 0.00 H new ATOM 553 N CYS A 37 -32.059 24.097 5.046 1.00 0.00 N ATOM 554 CA CYS A 37 -31.590 22.973 5.964 1.00 0.00 C ATOM 555 C CYS A 37 -30.976 21.881 5.102 1.00 0.00 C ATOM 556 O CYS A 37 -29.899 21.347 5.298 1.00 0.00 O ATOM 557 CB CYS A 37 -32.786 22.339 6.734 1.00 0.00 C ATOM 558 SG CYS A 37 -34.084 21.671 5.656 1.00 0.00 S ATOM 0 H CYS A 37 -32.945 24.527 5.312 1.00 0.00 H new ATOM 0 HA CYS A 37 -30.878 23.385 6.679 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -32.411 21.539 7.373 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -33.224 23.092 7.389 1.00 0.00 H new ATOM 563 N ALA A 38 -31.808 21.629 4.138 1.00 0.00 N ATOM 564 CA ALA A 38 -31.546 20.622 3.109 1.00 0.00 C ATOM 565 C ALA A 38 -30.139 20.716 2.511 1.00 0.00 C ATOM 566 O ALA A 38 -29.245 20.007 2.934 1.00 0.00 O ATOM 567 CB ALA A 38 -32.646 20.808 2.051 1.00 0.00 C ATOM 0 H ALA A 38 -32.700 22.111 4.027 1.00 0.00 H new ATOM 0 HA ALA A 38 -31.574 19.621 3.540 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -32.507 20.082 1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -33.623 20.658 2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.589 21.816 1.641 1.00 0.00 H new ATOM 573 N ALA A 39 -29.999 21.584 1.532 1.00 0.00 N ATOM 574 CA ALA A 39 -28.687 21.799 0.845 1.00 0.00 C ATOM 575 C ALA A 39 -27.551 21.743 1.859 1.00 0.00 C ATOM 576 O ALA A 39 -26.613 20.986 1.722 1.00 0.00 O ATOM 577 CB ALA A 39 -28.695 23.166 0.164 1.00 0.00 C ATOM 0 H ALA A 39 -30.759 22.164 1.175 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.538 21.016 0.102 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -27.741 23.328 -0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -29.502 23.203 -0.568 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -28.848 23.944 0.912 1.00 0.00 H new ATOM 583 N HIS A 40 -27.715 22.583 2.846 1.00 0.00 N ATOM 584 CA HIS A 40 -26.722 22.692 3.949 1.00 0.00 C ATOM 585 C HIS A 40 -26.179 21.322 4.376 1.00 0.00 C ATOM 586 O HIS A 40 -24.987 21.075 4.443 1.00 0.00 O ATOM 587 CB HIS A 40 -27.388 23.364 5.152 1.00 0.00 C ATOM 588 CG HIS A 40 -26.316 23.553 6.237 1.00 0.00 C ATOM 589 ND1 HIS A 40 -25.805 22.517 6.835 1.00 0.00 N ATOM 590 CD2 HIS A 40 -25.741 24.703 6.726 1.00 0.00 C ATOM 591 CE1 HIS A 40 -24.953 23.067 7.651 1.00 0.00 C ATOM 592 NE2 HIS A 40 -24.863 24.373 7.639 1.00 0.00 N ATOM 0 H HIS A 40 -28.514 23.211 2.934 1.00 0.00 H new ATOM 0 HA HIS A 40 -25.882 23.284 3.586 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -27.815 24.325 4.865 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -28.207 22.751 5.527 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -25.975 25.709 6.410 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -24.344 22.469 8.313 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -24.262 24.979 8.198 1.00 0.00 H new ATOM 600 N CYS A 41 -27.104 20.447 4.662 1.00 0.00 N ATOM 601 CA CYS A 41 -26.727 19.079 5.100 1.00 0.00 C ATOM 602 C CYS A 41 -26.137 18.287 3.925 1.00 0.00 C ATOM 603 O CYS A 41 -25.075 17.702 4.033 1.00 0.00 O ATOM 604 CB CYS A 41 -28.018 18.492 5.664 1.00 0.00 C ATOM 605 SG CYS A 41 -28.521 19.050 7.316 1.00 0.00 S ATOM 0 H CYS A 41 -28.107 20.624 4.610 1.00 0.00 H new ATOM 0 HA CYS A 41 -25.943 19.056 5.857 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -28.826 18.719 4.969 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -27.915 17.407 5.689 1.00 0.00 H new ATOM 610 N ILE A 42 -26.834 18.294 2.821 1.00 0.00 N ATOM 611 CA ILE A 42 -26.360 17.550 1.603 1.00 0.00 C ATOM 612 C ILE A 42 -24.871 17.859 1.303 1.00 0.00 C ATOM 613 O ILE A 42 -24.012 17.000 1.185 1.00 0.00 O ATOM 614 CB ILE A 42 -27.344 17.969 0.421 1.00 0.00 C ATOM 615 CG1 ILE A 42 -27.991 16.710 -0.218 1.00 0.00 C ATOM 616 CG2 ILE A 42 -26.648 18.769 -0.707 1.00 0.00 C ATOM 617 CD1 ILE A 42 -29.361 17.074 -0.840 1.00 0.00 C ATOM 0 H ILE A 42 -27.720 18.786 2.703 1.00 0.00 H new ATOM 0 HA ILE A 42 -26.392 16.470 1.744 1.00 0.00 H new ATOM 0 HB ILE A 42 -28.095 18.612 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -27.332 16.302 -0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -28.120 15.935 0.537 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -27.377 19.021 -1.477 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -26.224 19.685 -0.295 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -25.852 18.165 -1.144 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -29.806 16.184 -1.285 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -30.022 17.461 -0.064 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -29.221 17.834 -1.609 1.00 0.00 H new ATOM 629 N ILE A 43 -24.653 19.140 1.202 1.00 0.00 N ATOM 630 CA ILE A 43 -23.322 19.727 0.918 1.00 0.00 C ATOM 631 C ILE A 43 -22.265 19.056 1.752 1.00 0.00 C ATOM 632 O ILE A 43 -21.132 18.975 1.329 1.00 0.00 O ATOM 633 CB ILE A 43 -23.350 21.243 1.239 1.00 0.00 C ATOM 634 CG1 ILE A 43 -24.201 21.991 0.195 1.00 0.00 C ATOM 635 CG2 ILE A 43 -21.921 21.851 1.215 1.00 0.00 C ATOM 636 CD1 ILE A 43 -24.583 23.362 0.785 1.00 0.00 C ATOM 0 H ILE A 43 -25.389 19.838 1.312 1.00 0.00 H new ATOM 0 HA ILE A 43 -23.086 19.577 -0.135 1.00 0.00 H new ATOM 0 HB ILE A 43 -23.777 21.355 2.236 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -23.642 22.118 -0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -25.096 21.418 -0.048 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -21.975 22.915 1.444 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -21.300 21.351 1.958 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -21.484 21.714 0.226 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -25.187 23.913 0.064 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -25.154 23.217 1.702 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -23.678 23.927 1.007 1.00 0.00 H new ATOM 648 N GLN A 44 -22.642 18.575 2.902 1.00 0.00 N ATOM 649 CA GLN A 44 -21.593 17.930 3.727 1.00 0.00 C ATOM 650 C GLN A 44 -21.250 16.544 3.188 1.00 0.00 C ATOM 651 O GLN A 44 -20.088 16.276 2.954 1.00 0.00 O ATOM 652 CB GLN A 44 -22.103 17.865 5.192 1.00 0.00 C ATOM 653 CG GLN A 44 -21.278 18.841 6.100 1.00 0.00 C ATOM 654 CD GLN A 44 -21.105 20.255 5.505 1.00 0.00 C ATOM 655 OE1 GLN A 44 -21.969 20.706 4.646 1.00 0.00 O flip ATOM 656 NE2 GLN A 44 -20.173 20.968 5.814 1.00 0.00 N flip ATOM 0 H GLN A 44 -23.585 18.598 3.291 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.673 18.514 3.689 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -23.160 18.130 5.228 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -22.017 16.846 5.569 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -21.770 18.923 7.069 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -20.293 18.410 6.279 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -19.480 20.639 6.486 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -20.083 21.897 5.402 1.00 0.00 H new ATOM 665 N LYS A 45 -22.227 15.699 2.979 1.00 0.00 N ATOM 666 CA LYS A 45 -21.917 14.324 2.450 1.00 0.00 C ATOM 667 C LYS A 45 -21.102 14.408 1.169 1.00 0.00 C ATOM 668 O LYS A 45 -20.326 13.525 0.858 1.00 0.00 O ATOM 669 CB LYS A 45 -23.233 13.542 2.182 1.00 0.00 C ATOM 670 CG LYS A 45 -24.133 14.139 1.069 1.00 0.00 C ATOM 671 CD LYS A 45 -24.967 13.015 0.396 1.00 0.00 C ATOM 672 CE LYS A 45 -24.178 12.334 -0.751 1.00 0.00 C ATOM 673 NZ LYS A 45 -23.980 13.273 -1.895 1.00 0.00 N ATOM 0 H LYS A 45 -23.214 15.892 3.147 1.00 0.00 H new ATOM 0 HA LYS A 45 -21.331 13.796 3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -22.981 12.516 1.913 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -23.807 13.497 3.108 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -24.798 14.892 1.493 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -23.517 14.642 0.323 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -25.244 12.270 1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -25.894 13.433 0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -23.210 11.997 -0.381 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -24.715 11.449 -1.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -24.492 12.919 -2.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -24.343 14.213 -1.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -22.966 13.342 -2.116 1.00 0.00 H new ATOM 687 N ASN A 46 -21.295 15.488 0.459 1.00 0.00 N ATOM 688 CA ASN A 46 -20.540 15.652 -0.818 1.00 0.00 C ATOM 689 C ASN A 46 -19.202 16.321 -0.514 1.00 0.00 C ATOM 690 O ASN A 46 -18.173 15.794 -0.879 1.00 0.00 O ATOM 691 CB ASN A 46 -21.389 16.505 -1.805 1.00 0.00 C ATOM 692 CG ASN A 46 -22.020 15.604 -2.888 1.00 0.00 C ATOM 693 OD1 ASN A 46 -21.674 14.453 -3.064 1.00 0.00 O ATOM 694 ND2 ASN A 46 -22.959 16.075 -3.654 1.00 0.00 N ATOM 0 H ASN A 46 -21.929 16.250 0.701 1.00 0.00 H new ATOM 0 HA ASN A 46 -20.347 14.685 -1.282 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -22.172 17.032 -1.260 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -20.761 17.263 -2.274 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -23.377 15.483 -4.371 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -23.277 17.037 -3.538 1.00 0.00 H new ATOM 701 N ASN A 47 -19.229 17.456 0.141 1.00 0.00 N ATOM 702 CA ASN A 47 -17.953 18.181 0.491 1.00 0.00 C ATOM 703 C ASN A 47 -16.972 17.137 1.063 1.00 0.00 C ATOM 704 O ASN A 47 -15.809 17.103 0.710 1.00 0.00 O ATOM 705 CB ASN A 47 -18.297 19.282 1.523 1.00 0.00 C ATOM 706 CG ASN A 47 -17.046 20.013 2.018 1.00 0.00 C ATOM 707 OD1 ASN A 47 -16.155 20.367 1.274 1.00 0.00 O ATOM 708 ND2 ASN A 47 -16.946 20.262 3.288 1.00 0.00 N ATOM 0 H ASN A 47 -20.082 17.919 0.453 1.00 0.00 H new ATOM 0 HA ASN A 47 -17.490 18.659 -0.372 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -18.982 20.000 1.073 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -18.816 18.835 2.371 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -16.126 20.749 3.649 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -17.687 19.970 3.925 1.00 0.00 H new ATOM 715 N CYS A 48 -17.510 16.321 1.939 1.00 0.00 N ATOM 716 CA CYS A 48 -16.726 15.219 2.609 1.00 0.00 C ATOM 717 C CYS A 48 -15.815 14.525 1.588 1.00 0.00 C ATOM 718 O CYS A 48 -14.624 14.365 1.766 1.00 0.00 O ATOM 719 CB CYS A 48 -17.687 14.159 3.200 1.00 0.00 C ATOM 720 SG CYS A 48 -17.305 13.446 4.819 1.00 0.00 S ATOM 0 H CYS A 48 -18.487 16.370 2.229 1.00 0.00 H new ATOM 0 HA CYS A 48 -16.128 15.664 3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.678 14.609 3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -17.754 13.339 2.485 1.00 0.00 H new ATOM 725 N LYS A 49 -16.436 14.122 0.508 1.00 0.00 N ATOM 726 CA LYS A 49 -15.702 13.424 -0.589 1.00 0.00 C ATOM 727 C LYS A 49 -14.415 14.180 -0.914 1.00 0.00 C ATOM 728 O LYS A 49 -13.393 13.567 -1.134 1.00 0.00 O ATOM 729 CB LYS A 49 -16.614 13.344 -1.825 1.00 0.00 C ATOM 730 CG LYS A 49 -17.862 12.509 -1.454 1.00 0.00 C ATOM 731 CD LYS A 49 -19.037 12.853 -2.381 1.00 0.00 C ATOM 732 CE LYS A 49 -19.009 11.983 -3.634 1.00 0.00 C ATOM 733 NZ LYS A 49 -20.170 12.337 -4.490 1.00 0.00 N ATOM 0 H LYS A 49 -17.434 14.249 0.339 1.00 0.00 H new ATOM 0 HA LYS A 49 -15.434 12.415 -0.277 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.907 14.344 -2.146 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.084 12.884 -2.659 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.631 11.446 -1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.140 12.702 -0.418 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -19.979 12.707 -1.852 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -18.989 13.905 -2.662 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -18.078 12.137 -4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -19.049 10.928 -3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -20.772 11.499 -4.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -20.722 13.090 -4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -19.831 12.670 -5.415 1.00 0.00 H new ATOM 747 N GLY A 50 -14.519 15.486 -0.917 1.00 0.00 N ATOM 748 CA GLY A 50 -13.363 16.397 -1.210 1.00 0.00 C ATOM 749 C GLY A 50 -12.105 16.010 -0.425 1.00 0.00 C ATOM 750 O GLY A 50 -11.002 16.324 -0.828 1.00 0.00 O ATOM 0 H GLY A 50 -15.391 15.978 -0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -13.145 16.372 -2.278 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.640 17.422 -0.966 1.00 0.00 H new