USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 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 40 HIS : no HD1:sc= -2.6! C(o=-4.2!,f=-15!) USER MOD Set 1.2: A 44 GLN :FLIP amide:sc= -1.64 F(o=-6.5,f=-4.2) USER MOD Set 2.1: A 14 ASN : amide:sc= -2.55! K(o=-2.2!,f=-3.3) USER MOD Set 2.2: A 18 LYS NZ :NH3+ 143:sc= 0.347 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -2.05! C(o=-2.1!,f=-15!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.481 F(o=-4.6!,f=-0.48) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0118) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -155:sc= 0.494 (180deg=0.19) USER MOD Single : A 46 ASN : amide:sc= -0.0818 K(o=-0.082,f=-0.97) USER MOD Single : A 47 ASN : amide:sc= -5.16! C(o=-5.2!,f=-16!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -15.625 9.590 5.879 1.00 0.00 N ATOM 156 CA GLU A 13 -16.690 10.057 4.950 1.00 0.00 C ATOM 157 C GLU A 13 -18.080 9.670 5.474 1.00 0.00 C ATOM 158 O GLU A 13 -19.062 10.356 5.258 1.00 0.00 O ATOM 159 CB GLU A 13 -16.377 9.402 3.578 1.00 0.00 C ATOM 160 CG GLU A 13 -17.501 9.611 2.541 1.00 0.00 C ATOM 161 CD GLU A 13 -17.637 11.098 2.186 1.00 0.00 C ATOM 162 OE1 GLU A 13 -16.688 11.620 1.620 1.00 0.00 O ATOM 163 OE2 GLU A 13 -18.697 11.614 2.506 1.00 0.00 O ATOM 0 HA GLU A 13 -16.703 11.143 4.860 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.448 9.816 3.187 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -16.215 8.334 3.720 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -17.285 9.035 1.641 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -18.445 9.239 2.939 1.00 0.00 H new ATOM 170 N ASN A 14 -18.167 8.575 6.179 1.00 0.00 N ATOM 171 CA ASN A 14 -19.512 8.160 6.698 1.00 0.00 C ATOM 172 C ASN A 14 -19.978 9.213 7.674 1.00 0.00 C ATOM 173 O ASN A 14 -21.141 9.551 7.759 1.00 0.00 O ATOM 174 CB ASN A 14 -19.386 6.800 7.393 1.00 0.00 C ATOM 175 CG ASN A 14 -19.268 5.733 6.312 1.00 0.00 C ATOM 176 OD1 ASN A 14 -19.832 4.665 6.401 1.00 0.00 O ATOM 177 ND2 ASN A 14 -18.540 5.988 5.265 1.00 0.00 N ATOM 0 H ASN A 14 -17.389 7.960 6.417 1.00 0.00 H new ATOM 0 HA ASN A 14 -20.233 8.067 5.886 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -18.511 6.783 8.043 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -20.255 6.611 8.023 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -18.447 5.291 4.526 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -18.062 6.885 5.183 1.00 0.00 H new ATOM 184 N ASN A 15 -19.015 9.714 8.373 1.00 0.00 N ATOM 185 CA ASN A 15 -19.258 10.764 9.394 1.00 0.00 C ATOM 186 C ASN A 15 -19.996 11.914 8.752 1.00 0.00 C ATOM 187 O ASN A 15 -20.878 12.452 9.379 1.00 0.00 O ATOM 188 CB ASN A 15 -17.899 11.260 9.967 1.00 0.00 C ATOM 189 CG ASN A 15 -16.981 11.637 8.795 1.00 0.00 C ATOM 190 OD1 ASN A 15 -17.246 11.281 7.668 1.00 0.00 O ATOM 191 ND2 ASN A 15 -15.898 12.340 8.950 1.00 0.00 N ATOM 0 H ASN A 15 -18.038 9.434 8.280 1.00 0.00 H new ATOM 0 HA ASN A 15 -19.857 10.356 10.208 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -18.054 12.121 10.618 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -17.437 10.481 10.574 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.317 12.567 8.143 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -15.629 12.665 9.879 1.00 0.00 H new ATOM 198 N CYS A 16 -19.641 12.263 7.551 1.00 0.00 N ATOM 199 CA CYS A 16 -20.345 13.391 6.894 1.00 0.00 C ATOM 200 C CYS A 16 -21.546 12.923 6.080 1.00 0.00 C ATOM 201 O CYS A 16 -22.458 13.684 5.811 1.00 0.00 O ATOM 202 CB CYS A 16 -19.413 14.143 5.933 1.00 0.00 C ATOM 203 SG CYS A 16 -17.646 14.358 6.271 1.00 0.00 S ATOM 0 H CYS A 16 -18.903 11.822 7.002 1.00 0.00 H new ATOM 0 HA CYS A 16 -20.676 14.043 7.702 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -19.489 13.642 4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -19.832 15.142 5.808 1.00 0.00 H new ATOM 208 N ARG A 17 -21.538 11.666 5.723 1.00 0.00 N ATOM 209 CA ARG A 17 -22.706 11.211 4.902 1.00 0.00 C ATOM 210 C ARG A 17 -23.895 10.910 5.793 1.00 0.00 C ATOM 211 O ARG A 17 -25.004 11.331 5.509 1.00 0.00 O ATOM 212 CB ARG A 17 -22.257 9.991 4.112 1.00 0.00 C ATOM 213 CG ARG A 17 -23.227 9.788 2.930 1.00 0.00 C ATOM 214 CD ARG A 17 -22.618 8.809 1.922 1.00 0.00 C ATOM 215 NE ARG A 17 -22.391 7.509 2.621 1.00 0.00 N ATOM 216 CZ ARG A 17 -23.166 6.504 2.345 1.00 0.00 C ATOM 217 NH1 ARG A 17 -24.320 6.443 2.946 1.00 0.00 N ATOM 218 NH2 ARG A 17 -22.747 5.620 1.486 1.00 0.00 N ATOM 0 H ARG A 17 -20.825 10.971 5.944 1.00 0.00 H new ATOM 0 HA ARG A 17 -23.031 11.990 4.213 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -21.239 10.130 3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -22.249 9.108 4.751 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -24.181 9.405 3.292 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -23.430 10.743 2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -23.286 8.673 1.072 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -21.679 9.200 1.530 1.00 0.00 H new ATOM 0 HE ARG A 17 -21.640 7.412 3.304 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -24.589 7.170 3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -24.955 5.668 2.754 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -21.831 5.727 1.049 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -23.334 4.820 1.250 1.00 0.00 H new ATOM 232 N LYS A 18 -23.635 10.197 6.854 1.00 0.00 N ATOM 233 CA LYS A 18 -24.734 9.862 7.798 1.00 0.00 C ATOM 234 C LYS A 18 -25.125 11.250 8.311 1.00 0.00 C ATOM 235 O LYS A 18 -26.291 11.587 8.379 1.00 0.00 O ATOM 236 CB LYS A 18 -24.191 8.971 8.937 1.00 0.00 C ATOM 237 CG LYS A 18 -24.346 7.480 8.553 1.00 0.00 C ATOM 238 CD LYS A 18 -23.161 7.005 7.672 1.00 0.00 C ATOM 239 CE LYS A 18 -23.678 6.009 6.626 1.00 0.00 C ATOM 240 NZ LYS A 18 -22.554 5.210 6.066 1.00 0.00 N ATOM 0 H LYS A 18 -22.715 9.835 7.106 1.00 0.00 H new ATOM 0 HA LYS A 18 -25.566 9.309 7.362 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -23.142 9.201 9.123 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -24.731 9.176 9.861 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -24.398 6.872 9.456 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -25.284 7.335 8.016 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -22.693 7.858 7.180 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -22.397 6.536 8.292 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -24.413 5.345 7.080 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -24.185 6.545 5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -22.872 4.234 5.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -22.242 5.632 5.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -21.762 5.205 6.740 1.00 0.00 H new ATOM 254 N LYS A 19 -24.124 12.027 8.645 1.00 0.00 N ATOM 255 CA LYS A 19 -24.400 13.402 9.152 1.00 0.00 C ATOM 256 C LYS A 19 -25.274 14.172 8.160 1.00 0.00 C ATOM 257 O LYS A 19 -26.227 14.767 8.612 1.00 0.00 O ATOM 258 CB LYS A 19 -23.069 14.098 9.369 1.00 0.00 C ATOM 259 CG LYS A 19 -23.174 15.503 9.971 1.00 0.00 C ATOM 260 CD LYS A 19 -23.390 15.432 11.514 1.00 0.00 C ATOM 261 CE LYS A 19 -22.017 15.448 12.240 1.00 0.00 C ATOM 262 NZ LYS A 19 -22.144 14.885 13.617 1.00 0.00 N ATOM 0 H LYS A 19 -23.138 11.770 8.589 1.00 0.00 H new ATOM 0 HA LYS A 19 -24.947 13.358 10.094 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -22.454 13.481 10.025 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -22.549 14.164 8.413 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -22.266 16.066 9.752 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -24.002 16.041 9.508 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -23.996 16.276 11.845 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -23.937 14.526 11.772 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -21.291 14.868 11.670 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -21.639 16.469 12.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -21.216 14.904 14.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -22.821 15.455 14.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -22.484 13.904 13.561 1.00 0.00 H new ATOM 276 N TYR A 20 -25.015 14.179 6.874 1.00 0.00 N ATOM 277 CA TYR A 20 -25.918 14.955 5.958 1.00 0.00 C ATOM 278 C TYR A 20 -27.373 14.524 6.219 1.00 0.00 C ATOM 279 O TYR A 20 -28.305 15.305 6.199 1.00 0.00 O ATOM 280 CB TYR A 20 -25.489 14.664 4.475 1.00 0.00 C ATOM 281 CG TYR A 20 -26.712 14.498 3.547 1.00 0.00 C ATOM 282 CD1 TYR A 20 -27.614 15.530 3.385 1.00 0.00 C ATOM 283 CD2 TYR A 20 -26.931 13.314 2.870 1.00 0.00 C ATOM 284 CE1 TYR A 20 -28.709 15.388 2.568 1.00 0.00 C ATOM 285 CE2 TYR A 20 -28.038 13.176 2.049 1.00 0.00 C ATOM 286 CZ TYR A 20 -28.933 14.213 1.894 1.00 0.00 C ATOM 287 OH TYR A 20 -30.032 14.073 1.071 1.00 0.00 O ATOM 0 H TYR A 20 -24.238 13.695 6.425 1.00 0.00 H new ATOM 0 HA TYR A 20 -25.841 16.027 6.138 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -24.864 15.479 4.111 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -24.883 13.759 4.443 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -27.457 16.462 3.908 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -26.237 12.494 2.981 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -29.401 16.209 2.455 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.202 12.246 1.525 1.00 0.00 H new ATOM 0 HH TYR A 20 -30.031 13.177 0.674 1.00 0.00 H new ATOM 297 N ASP A 21 -27.514 13.259 6.479 1.00 0.00 N ATOM 298 CA ASP A 21 -28.866 12.693 6.745 1.00 0.00 C ATOM 299 C ASP A 21 -29.264 12.841 8.204 1.00 0.00 C ATOM 300 O ASP A 21 -30.428 12.733 8.539 1.00 0.00 O ATOM 301 CB ASP A 21 -28.819 11.235 6.332 1.00 0.00 C ATOM 302 CG ASP A 21 -29.272 11.123 4.865 1.00 0.00 C ATOM 303 OD1 ASP A 21 -30.413 11.464 4.599 1.00 0.00 O ATOM 304 OD2 ASP A 21 -28.439 10.699 4.077 1.00 0.00 O ATOM 0 H ASP A 21 -26.748 12.586 6.520 1.00 0.00 H new ATOM 0 HA ASP A 21 -29.622 13.234 6.176 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -27.809 10.842 6.447 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -29.467 10.639 6.974 1.00 0.00 H new ATOM 309 N LEU A 22 -28.294 13.091 9.038 1.00 0.00 N ATOM 310 CA LEU A 22 -28.572 13.266 10.500 1.00 0.00 C ATOM 311 C LEU A 22 -28.433 14.761 10.846 1.00 0.00 C ATOM 312 O LEU A 22 -28.455 15.140 12.000 1.00 0.00 O ATOM 313 CB LEU A 22 -27.562 12.450 11.342 1.00 0.00 C ATOM 314 CG LEU A 22 -27.684 10.917 11.075 1.00 0.00 C ATOM 315 CD1 LEU A 22 -26.472 10.193 11.710 1.00 0.00 C ATOM 316 CD2 LEU A 22 -28.972 10.364 11.719 1.00 0.00 C ATOM 0 H LEU A 22 -27.313 13.183 8.773 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.578 12.912 10.724 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.549 12.779 11.112 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -27.729 12.648 12.401 1.00 0.00 H new ATOM 0 HG LEU A 22 -27.712 10.749 9.998 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -26.551 9.121 11.527 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.550 10.570 11.267 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -26.460 10.378 12.784 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -29.045 9.294 11.525 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -28.944 10.537 12.795 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -29.838 10.870 11.292 1.00 0.00 H new ATOM 328 N CYS A 23 -28.290 15.569 9.822 1.00 0.00 N ATOM 329 CA CYS A 23 -28.150 17.057 9.965 1.00 0.00 C ATOM 330 C CYS A 23 -29.438 17.742 9.492 1.00 0.00 C ATOM 331 O CYS A 23 -29.744 18.841 9.921 1.00 0.00 O ATOM 332 CB CYS A 23 -26.948 17.529 9.105 1.00 0.00 C ATOM 333 SG CYS A 23 -26.906 19.225 8.466 1.00 0.00 S ATOM 0 H CYS A 23 -28.264 15.246 8.855 1.00 0.00 H new ATOM 0 HA CYS A 23 -27.977 17.319 11.009 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -26.046 17.384 9.700 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -26.877 16.858 8.249 1.00 0.00 H new ATOM 338 N ILE A 24 -30.176 17.090 8.629 1.00 0.00 N ATOM 339 CA ILE A 24 -31.430 17.745 8.158 1.00 0.00 C ATOM 340 C ILE A 24 -32.493 17.736 9.269 1.00 0.00 C ATOM 341 O ILE A 24 -33.396 16.931 9.415 1.00 0.00 O ATOM 342 CB ILE A 24 -31.879 17.004 6.837 1.00 0.00 C ATOM 343 CG1 ILE A 24 -31.190 17.782 5.695 1.00 0.00 C ATOM 344 CG2 ILE A 24 -33.382 17.143 6.566 1.00 0.00 C ATOM 345 CD1 ILE A 24 -30.978 16.897 4.462 1.00 0.00 C ATOM 0 H ILE A 24 -29.975 16.168 8.243 1.00 0.00 H new ATOM 0 HA ILE A 24 -31.275 18.798 7.925 1.00 0.00 H new ATOM 0 HB ILE A 24 -31.631 15.946 6.917 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -31.797 18.646 5.424 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -30.229 18.163 6.041 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -33.636 16.615 5.647 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.943 16.715 7.397 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -33.637 18.198 6.461 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -30.491 17.476 3.678 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -30.350 16.047 4.728 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -31.942 16.538 4.102 1.00 0.00 H new ATOM 357 N ARG A 25 -32.292 18.729 10.080 1.00 0.00 N ATOM 358 CA ARG A 25 -33.132 19.027 11.253 1.00 0.00 C ATOM 359 C ARG A 25 -34.015 20.155 10.761 1.00 0.00 C ATOM 360 O ARG A 25 -34.136 21.167 11.424 1.00 0.00 O ATOM 361 CB ARG A 25 -32.220 19.486 12.409 1.00 0.00 C ATOM 362 CG ARG A 25 -31.933 18.295 13.354 1.00 0.00 C ATOM 363 CD ARG A 25 -31.194 17.140 12.623 1.00 0.00 C ATOM 364 NE ARG A 25 -32.197 16.240 11.963 1.00 0.00 N ATOM 365 CZ ARG A 25 -32.350 15.020 12.399 1.00 0.00 C ATOM 366 NH1 ARG A 25 -32.992 14.837 13.515 1.00 0.00 N ATOM 367 NH2 ARG A 25 -31.862 14.032 11.711 1.00 0.00 N ATOM 0 H ARG A 25 -31.522 19.388 9.961 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.713 18.184 11.626 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -31.285 19.881 12.012 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -32.698 20.294 12.962 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -31.330 18.636 14.196 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -32.872 17.923 13.765 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -30.509 17.546 11.879 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -30.593 16.572 13.333 1.00 0.00 H new ATOM 0 HE ARG A 25 -32.755 16.579 11.179 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -33.362 15.637 14.028 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -33.125 13.893 13.878 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -31.365 14.214 10.839 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -31.976 13.074 12.043 1.00 0.00 H new ATOM 381 N CYS A 26 -34.632 19.968 9.616 1.00 0.00 N ATOM 382 CA CYS A 26 -35.527 21.046 9.060 1.00 0.00 C ATOM 383 C CYS A 26 -36.662 21.458 10.009 1.00 0.00 C ATOM 384 O CYS A 26 -37.516 22.255 9.672 1.00 0.00 O ATOM 385 CB CYS A 26 -36.189 20.626 7.776 1.00 0.00 C ATOM 386 SG CYS A 26 -35.124 19.959 6.472 1.00 0.00 S ATOM 0 H CYS A 26 -34.558 19.126 9.045 1.00 0.00 H new ATOM 0 HA CYS A 26 -34.850 21.886 8.906 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -36.941 19.874 8.015 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.718 21.489 7.371 1.00 0.00 H new ATOM 391 N GLN A 27 -36.624 20.888 11.178 1.00 0.00 N ATOM 392 CA GLN A 27 -37.633 21.170 12.191 1.00 0.00 C ATOM 393 C GLN A 27 -36.888 22.063 13.201 1.00 0.00 C ATOM 394 O GLN A 27 -36.244 23.018 12.818 1.00 0.00 O ATOM 395 CB GLN A 27 -38.107 19.799 12.771 1.00 0.00 C ATOM 396 CG GLN A 27 -36.912 18.953 13.325 1.00 0.00 C ATOM 397 CD GLN A 27 -36.498 17.888 12.312 1.00 0.00 C ATOM 398 OE1 GLN A 27 -36.582 18.150 11.040 1.00 0.00 O flip ATOM 399 NE2 GLN A 27 -36.090 16.806 12.669 1.00 0.00 N flip ATOM 0 H GLN A 27 -35.908 20.221 11.466 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.535 21.678 11.848 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -38.829 19.973 13.569 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -38.621 19.234 11.993 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -36.066 19.605 13.542 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.198 18.479 14.264 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -36.020 16.590 13.663 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -35.816 16.110 11.975 1.00 0.00 H new ATOM 408 N GLY A 28 -37.003 21.704 14.446 1.00 0.00 N ATOM 409 CA GLY A 28 -36.368 22.411 15.603 1.00 0.00 C ATOM 410 C GLY A 28 -35.444 23.598 15.310 1.00 0.00 C ATOM 411 O GLY A 28 -35.826 24.726 15.554 1.00 0.00 O ATOM 0 H GLY A 28 -37.550 20.891 14.730 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -37.166 22.764 16.256 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -35.796 21.676 16.169 1.00 0.00 H new ATOM 415 N LYS A 29 -34.267 23.351 14.796 1.00 0.00 N ATOM 416 CA LYS A 29 -33.343 24.496 14.513 1.00 0.00 C ATOM 417 C LYS A 29 -33.476 25.081 13.100 1.00 0.00 C ATOM 418 O LYS A 29 -32.990 26.165 12.844 1.00 0.00 O ATOM 419 CB LYS A 29 -31.895 24.003 14.786 1.00 0.00 C ATOM 420 CG LYS A 29 -31.317 23.231 13.585 1.00 0.00 C ATOM 421 CD LYS A 29 -30.015 22.466 13.957 1.00 0.00 C ATOM 422 CE LYS A 29 -29.036 23.433 14.667 1.00 0.00 C ATOM 423 NZ LYS A 29 -27.635 22.943 14.567 1.00 0.00 N ATOM 0 H LYS A 29 -33.908 22.425 14.563 1.00 0.00 H new ATOM 0 HA LYS A 29 -33.613 25.323 15.170 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -31.256 24.857 15.010 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -31.890 23.361 15.667 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -32.060 22.524 13.217 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -31.109 23.927 12.772 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -30.248 21.624 14.608 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -29.552 22.056 13.060 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -29.111 24.424 14.220 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -29.316 23.534 15.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -26.999 23.609 15.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -27.562 22.007 15.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -27.363 22.870 13.566 1.00 0.00 H new ATOM 437 N TRP A 30 -34.119 24.379 12.202 1.00 0.00 N ATOM 438 CA TRP A 30 -34.279 24.915 10.809 1.00 0.00 C ATOM 439 C TRP A 30 -35.784 25.175 10.562 1.00 0.00 C ATOM 440 O TRP A 30 -36.257 25.144 9.438 1.00 0.00 O ATOM 441 CB TRP A 30 -33.800 23.912 9.738 1.00 0.00 C ATOM 442 CG TRP A 30 -32.286 23.802 9.626 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.487 23.100 10.452 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.436 24.354 8.726 1.00 0.00 C ATOM 445 NE1 TRP A 30 -30.221 23.173 10.144 1.00 0.00 N ATOM 446 CE2 TRP A 30 -30.153 23.936 9.086 1.00 0.00 C ATOM 447 CE3 TRP A 30 -31.631 25.155 7.627 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -29.064 24.345 8.326 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -30.555 25.562 6.875 1.00 0.00 C ATOM 450 CH2 TRP A 30 -29.274 25.163 7.217 1.00 0.00 C ATOM 0 H TRP A 30 -34.539 23.464 12.367 1.00 0.00 H new ATOM 0 HA TRP A 30 -33.679 25.821 10.729 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -34.210 22.928 9.967 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -34.205 24.208 8.770 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -31.859 22.530 11.291 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.444 22.726 10.630 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -32.629 25.465 7.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -28.065 24.032 8.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -30.709 26.195 6.014 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -28.433 25.487 6.622 1.00 0.00 H new ATOM 461 N ALA A 31 -36.507 25.433 11.617 1.00 0.00 N ATOM 462 CA ALA A 31 -37.968 25.693 11.506 1.00 0.00 C ATOM 463 C ALA A 31 -38.249 26.992 10.762 1.00 0.00 C ATOM 464 O ALA A 31 -38.452 28.051 11.325 1.00 0.00 O ATOM 465 CB ALA A 31 -38.546 25.714 12.944 1.00 0.00 C ATOM 0 H ALA A 31 -36.139 25.475 12.567 1.00 0.00 H new ATOM 0 HA ALA A 31 -38.450 24.908 10.923 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -39.619 25.903 12.902 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -38.365 24.752 13.423 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -38.061 26.502 13.520 1.00 0.00 H new ATOM 471 N GLY A 32 -38.243 26.819 9.470 1.00 0.00 N ATOM 472 CA GLY A 32 -38.501 27.971 8.548 1.00 0.00 C ATOM 473 C GLY A 32 -37.306 28.241 7.665 1.00 0.00 C ATOM 474 O GLY A 32 -37.291 29.133 6.842 1.00 0.00 O ATOM 0 H GLY A 32 -38.070 25.927 9.007 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.373 27.757 7.930 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -38.735 28.862 9.131 1.00 0.00 H new ATOM 478 N LYS A 33 -36.334 27.413 7.891 1.00 0.00 N ATOM 479 CA LYS A 33 -35.048 27.447 7.155 1.00 0.00 C ATOM 480 C LYS A 33 -35.159 26.212 6.215 1.00 0.00 C ATOM 481 O LYS A 33 -34.204 25.764 5.606 1.00 0.00 O ATOM 482 CB LYS A 33 -33.912 27.316 8.208 1.00 0.00 C ATOM 483 CG LYS A 33 -34.049 28.388 9.320 1.00 0.00 C ATOM 484 CD LYS A 33 -33.656 29.784 8.776 1.00 0.00 C ATOM 485 CE LYS A 33 -33.612 30.790 9.940 1.00 0.00 C ATOM 486 NZ LYS A 33 -32.341 30.639 10.707 1.00 0.00 N ATOM 0 H LYS A 33 -36.383 26.675 8.594 1.00 0.00 H new ATOM 0 HA LYS A 33 -34.839 28.351 6.583 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -33.939 26.321 8.653 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -32.944 27.420 7.717 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -35.075 28.410 9.688 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -33.412 28.128 10.165 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -32.684 29.735 8.285 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -34.376 30.110 8.025 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -33.694 31.806 9.555 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -34.464 30.630 10.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -32.286 31.378 11.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -32.318 29.703 11.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -31.532 30.730 10.060 1.00 0.00 H new ATOM 500 N ARG A 34 -36.361 25.689 6.114 1.00 0.00 N ATOM 501 CA ARG A 34 -36.620 24.499 5.254 1.00 0.00 C ATOM 502 C ARG A 34 -36.325 24.848 3.794 1.00 0.00 C ATOM 503 O ARG A 34 -36.710 25.884 3.289 1.00 0.00 O ATOM 504 CB ARG A 34 -38.094 24.068 5.423 1.00 0.00 C ATOM 505 CG ARG A 34 -38.437 22.903 4.451 1.00 0.00 C ATOM 506 CD ARG A 34 -37.476 21.710 4.660 1.00 0.00 C ATOM 507 NE ARG A 34 -37.982 20.566 3.853 1.00 0.00 N ATOM 508 CZ ARG A 34 -37.245 20.049 2.913 1.00 0.00 C ATOM 509 NH1 ARG A 34 -36.178 19.393 3.263 1.00 0.00 N ATOM 510 NH2 ARG A 34 -37.602 20.202 1.669 1.00 0.00 N ATOM 0 H ARG A 34 -37.183 26.046 6.601 1.00 0.00 H new ATOM 0 HA ARG A 34 -35.972 23.674 5.550 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -38.272 23.755 6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -38.751 24.916 5.230 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -39.465 22.580 4.613 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -38.371 23.252 3.421 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -36.465 21.976 4.352 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -37.427 21.440 5.715 1.00 0.00 H new ATOM 0 HE ARG A 34 -38.910 20.186 4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -35.940 19.296 4.250 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -35.579 18.976 2.550 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -38.450 20.722 1.442 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -37.034 19.802 0.922 1.00 0.00 H new ATOM 524 N GLY A 35 -35.628 23.948 3.159 1.00 0.00 N ATOM 525 CA GLY A 35 -35.240 24.126 1.726 1.00 0.00 C ATOM 526 C GLY A 35 -33.734 24.325 1.805 1.00 0.00 C ATOM 527 O GLY A 35 -32.959 23.817 1.015 1.00 0.00 O ATOM 0 H GLY A 35 -35.303 23.077 3.579 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -35.502 23.255 1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -35.738 24.985 1.276 1.00 0.00 H new ATOM 531 N LYS A 36 -33.381 25.074 2.819 1.00 0.00 N ATOM 532 CA LYS A 36 -31.960 25.385 3.072 1.00 0.00 C ATOM 533 C LYS A 36 -31.454 24.271 3.989 1.00 0.00 C ATOM 534 O LYS A 36 -30.370 23.798 3.705 1.00 0.00 O ATOM 535 CB LYS A 36 -31.872 26.771 3.733 1.00 0.00 C ATOM 536 CG LYS A 36 -30.407 27.262 3.671 1.00 0.00 C ATOM 537 CD LYS A 36 -30.280 28.617 4.406 1.00 0.00 C ATOM 538 CE LYS A 36 -30.169 29.753 3.377 1.00 0.00 C ATOM 539 NZ LYS A 36 -30.252 31.063 4.076 1.00 0.00 N ATOM 0 H LYS A 36 -34.034 25.485 3.486 1.00 0.00 H new ATOM 0 HA LYS A 36 -31.354 25.425 2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -32.528 27.475 3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -32.208 26.717 4.768 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -29.747 26.526 4.129 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -30.093 27.370 2.633 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -31.147 28.777 5.047 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -29.402 28.611 5.052 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -29.226 29.677 2.835 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -30.968 29.670 2.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -30.177 31.833 3.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -31.162 31.134 4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -29.475 31.140 4.763 1.00 0.00 H new ATOM 553 N CYS A 37 -32.195 23.883 5.023 1.00 0.00 N ATOM 554 CA CYS A 37 -31.733 22.771 5.945 1.00 0.00 C ATOM 555 C CYS A 37 -31.079 21.726 5.058 1.00 0.00 C ATOM 556 O CYS A 37 -29.964 21.268 5.215 1.00 0.00 O ATOM 557 CB CYS A 37 -32.952 22.108 6.672 1.00 0.00 C ATOM 558 SG CYS A 37 -34.322 21.602 5.599 1.00 0.00 S ATOM 0 H CYS A 37 -33.098 24.289 5.266 1.00 0.00 H new ATOM 0 HA CYS A 37 -31.055 23.164 6.702 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -32.596 21.232 7.214 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -33.335 22.809 7.414 1.00 0.00 H new ATOM 563 N ALA A 38 -31.917 21.432 4.114 1.00 0.00 N ATOM 564 CA ALA A 38 -31.604 20.449 3.079 1.00 0.00 C ATOM 565 C ALA A 38 -30.274 20.724 2.381 1.00 0.00 C ATOM 566 O ALA A 38 -29.275 20.109 2.704 1.00 0.00 O ATOM 567 CB ALA A 38 -32.793 20.467 2.109 1.00 0.00 C ATOM 0 H ALA A 38 -32.840 21.856 4.023 1.00 0.00 H new ATOM 0 HA ALA A 38 -31.469 19.459 3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -32.619 19.749 1.307 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -33.704 20.199 2.645 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.902 21.465 1.685 1.00 0.00 H new ATOM 573 N ALA A 39 -30.320 21.636 1.441 1.00 0.00 N ATOM 574 CA ALA A 39 -29.099 22.025 0.664 1.00 0.00 C ATOM 575 C ALA A 39 -27.849 22.040 1.548 1.00 0.00 C ATOM 576 O ALA A 39 -26.836 21.420 1.275 1.00 0.00 O ATOM 577 CB ALA A 39 -29.325 23.409 0.083 1.00 0.00 C ATOM 0 H ALA A 39 -31.167 22.137 1.174 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.936 21.292 -0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -28.447 23.712 -0.487 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -30.195 23.391 -0.573 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -29.495 24.120 0.892 1.00 0.00 H new ATOM 583 N HIS A 40 -28.016 22.785 2.606 1.00 0.00 N ATOM 584 CA HIS A 40 -26.940 22.956 3.613 1.00 0.00 C ATOM 585 C HIS A 40 -26.337 21.637 4.027 1.00 0.00 C ATOM 586 O HIS A 40 -25.141 21.442 3.934 1.00 0.00 O ATOM 587 CB HIS A 40 -27.480 23.633 4.879 1.00 0.00 C ATOM 588 CG HIS A 40 -26.265 24.056 5.758 1.00 0.00 C ATOM 589 ND1 HIS A 40 -25.276 23.243 6.025 1.00 0.00 N ATOM 590 CD2 HIS A 40 -26.031 25.272 6.366 1.00 0.00 C ATOM 591 CE1 HIS A 40 -24.508 23.992 6.767 1.00 0.00 C ATOM 592 NE2 HIS A 40 -24.898 25.215 7.012 1.00 0.00 N ATOM 0 H HIS A 40 -28.875 23.293 2.816 1.00 0.00 H new ATOM 0 HA HIS A 40 -26.177 23.574 3.139 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -28.082 24.503 4.618 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -28.128 22.950 5.429 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -26.681 26.133 6.316 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -23.579 23.613 7.166 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -24.437 25.938 7.565 1.00 0.00 H new ATOM 600 N CYS A 41 -27.190 20.760 4.470 1.00 0.00 N ATOM 601 CA CYS A 41 -26.712 19.424 4.926 1.00 0.00 C ATOM 602 C CYS A 41 -26.140 18.599 3.774 1.00 0.00 C ATOM 603 O CYS A 41 -25.153 17.901 3.913 1.00 0.00 O ATOM 604 CB CYS A 41 -27.917 18.750 5.577 1.00 0.00 C ATOM 605 SG CYS A 41 -28.464 19.385 7.185 1.00 0.00 S ATOM 0 H CYS A 41 -28.197 20.908 4.537 1.00 0.00 H new ATOM 0 HA CYS A 41 -25.889 19.519 5.634 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -28.756 18.820 4.885 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -27.687 17.691 5.694 1.00 0.00 H new ATOM 610 N ILE A 42 -26.772 18.698 2.642 1.00 0.00 N ATOM 611 CA ILE A 42 -26.277 17.917 1.467 1.00 0.00 C ATOM 612 C ILE A 42 -24.836 18.304 1.103 1.00 0.00 C ATOM 613 O ILE A 42 -24.012 17.456 0.804 1.00 0.00 O ATOM 614 CB ILE A 42 -27.285 18.175 0.294 1.00 0.00 C ATOM 615 CG1 ILE A 42 -27.719 16.825 -0.329 1.00 0.00 C ATOM 616 CG2 ILE A 42 -26.662 19.033 -0.823 1.00 0.00 C ATOM 617 CD1 ILE A 42 -29.087 16.976 -1.023 1.00 0.00 C ATOM 0 H ILE A 42 -27.597 19.274 2.475 1.00 0.00 H new ATOM 0 HA ILE A 42 -26.237 16.851 1.693 1.00 0.00 H new ATOM 0 HB ILE A 42 -28.138 18.707 0.716 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -26.972 16.492 -1.049 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -27.778 16.061 0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -27.395 19.187 -1.615 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -26.360 19.998 -0.415 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -25.789 18.522 -1.230 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -29.382 16.021 -1.457 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -29.833 17.288 -0.292 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -29.015 17.726 -1.811 1.00 0.00 H new ATOM 629 N ILE A 43 -24.563 19.582 1.133 1.00 0.00 N ATOM 630 CA ILE A 43 -23.188 20.037 0.794 1.00 0.00 C ATOM 631 C ILE A 43 -22.198 19.311 1.713 1.00 0.00 C ATOM 632 O ILE A 43 -21.042 19.159 1.369 1.00 0.00 O ATOM 633 CB ILE A 43 -23.095 21.568 1.005 1.00 0.00 C ATOM 634 CG1 ILE A 43 -24.119 22.326 0.115 1.00 0.00 C ATOM 635 CG2 ILE A 43 -21.682 22.072 0.651 1.00 0.00 C ATOM 636 CD1 ILE A 43 -24.577 23.603 0.858 1.00 0.00 C ATOM 0 H ILE A 43 -25.225 20.320 1.375 1.00 0.00 H new ATOM 0 HA ILE A 43 -22.952 19.811 -0.246 1.00 0.00 H new ATOM 0 HB ILE A 43 -23.316 21.763 2.054 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -23.666 22.588 -0.841 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -24.976 21.688 -0.102 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -21.631 23.150 0.804 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -20.949 21.580 1.291 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -21.465 21.843 -0.392 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -25.296 24.144 0.243 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -25.044 23.326 1.803 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -23.714 24.240 1.052 1.00 0.00 H new ATOM 648 N GLN A 44 -22.669 18.855 2.848 1.00 0.00 N ATOM 649 CA GLN A 44 -21.718 18.155 3.768 1.00 0.00 C ATOM 650 C GLN A 44 -21.417 16.697 3.340 1.00 0.00 C ATOM 651 O GLN A 44 -20.520 16.081 3.875 1.00 0.00 O ATOM 652 CB GLN A 44 -22.306 18.178 5.222 1.00 0.00 C ATOM 653 CG GLN A 44 -21.915 19.494 5.955 1.00 0.00 C ATOM 654 CD GLN A 44 -22.755 20.666 5.437 1.00 0.00 C ATOM 655 OE1 GLN A 44 -22.523 21.168 4.268 1.00 0.00 O flip ATOM 656 NE2 GLN A 44 -23.651 21.155 6.088 1.00 0.00 N flip ATOM 0 H GLN A 44 -23.634 18.932 3.170 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.769 18.689 3.726 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -23.391 18.088 5.182 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -21.935 17.320 5.783 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -22.065 19.378 7.028 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -20.856 19.702 5.802 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -23.867 20.788 7.015 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -24.190 21.934 5.709 1.00 0.00 H new ATOM 665 N LYS A 45 -22.152 16.163 2.402 1.00 0.00 N ATOM 666 CA LYS A 45 -21.875 14.751 1.950 1.00 0.00 C ATOM 667 C LYS A 45 -21.068 14.879 0.641 1.00 0.00 C ATOM 668 O LYS A 45 -20.313 14.002 0.266 1.00 0.00 O ATOM 669 CB LYS A 45 -23.240 14.005 1.735 1.00 0.00 C ATOM 670 CG LYS A 45 -23.981 14.305 0.387 1.00 0.00 C ATOM 671 CD LYS A 45 -24.054 13.014 -0.502 1.00 0.00 C ATOM 672 CE LYS A 45 -25.447 12.870 -1.193 1.00 0.00 C ATOM 673 NZ LYS A 45 -26.274 11.806 -0.533 1.00 0.00 N ATOM 0 H LYS A 45 -22.926 16.630 1.928 1.00 0.00 H new ATOM 0 HA LYS A 45 -21.310 14.171 2.680 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -23.059 12.932 1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -23.906 14.263 2.558 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -24.988 14.669 0.592 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -23.460 15.096 -0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -23.273 13.050 -1.261 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -23.860 12.136 0.114 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -25.976 13.822 -1.153 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -25.310 12.626 -2.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -26.968 11.434 -1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -25.655 11.034 -0.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -26.773 12.211 0.284 1.00 0.00 H new ATOM 687 N ASN A 46 -21.255 16.006 -0.005 1.00 0.00 N ATOM 688 CA ASN A 46 -20.556 16.308 -1.298 1.00 0.00 C ATOM 689 C ASN A 46 -19.218 17.024 -1.036 1.00 0.00 C ATOM 690 O ASN A 46 -18.324 16.984 -1.857 1.00 0.00 O ATOM 691 CB ASN A 46 -21.491 17.201 -2.166 1.00 0.00 C ATOM 692 CG ASN A 46 -21.440 16.819 -3.658 1.00 0.00 C ATOM 693 OD1 ASN A 46 -20.553 16.137 -4.128 1.00 0.00 O ATOM 694 ND2 ASN A 46 -22.381 17.241 -4.454 1.00 0.00 N ATOM 0 H ASN A 46 -21.878 16.747 0.317 1.00 0.00 H new ATOM 0 HA ASN A 46 -20.337 15.379 -1.824 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -22.515 17.111 -1.804 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -21.203 18.246 -2.050 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -22.359 16.996 -5.444 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -23.139 17.816 -4.087 1.00 0.00 H new ATOM 701 N ASN A 47 -19.083 17.668 0.097 1.00 0.00 N ATOM 702 CA ASN A 47 -17.786 18.367 0.372 1.00 0.00 C ATOM 703 C ASN A 47 -16.772 17.348 0.949 1.00 0.00 C ATOM 704 O ASN A 47 -15.600 17.401 0.631 1.00 0.00 O ATOM 705 CB ASN A 47 -18.076 19.544 1.369 1.00 0.00 C ATOM 706 CG ASN A 47 -18.561 19.069 2.725 1.00 0.00 C ATOM 707 OD1 ASN A 47 -18.914 17.929 2.901 1.00 0.00 O ATOM 708 ND2 ASN A 47 -18.609 19.902 3.721 1.00 0.00 N ATOM 0 H ASN A 47 -19.792 17.741 0.826 1.00 0.00 H new ATOM 0 HA ASN A 47 -17.350 18.780 -0.537 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -17.168 20.133 1.500 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -18.825 20.205 0.933 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -18.941 19.588 4.633 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -18.315 20.870 3.591 1.00 0.00 H new ATOM 715 N CYS A 48 -17.252 16.448 1.767 1.00 0.00 N ATOM 716 CA CYS A 48 -16.398 15.387 2.408 1.00 0.00 C ATOM 717 C CYS A 48 -15.633 14.576 1.341 1.00 0.00 C ATOM 718 O CYS A 48 -14.487 14.186 1.504 1.00 0.00 O ATOM 719 CB CYS A 48 -17.334 14.484 3.231 1.00 0.00 C ATOM 720 SG CYS A 48 -16.717 13.551 4.659 1.00 0.00 S ATOM 0 H CYS A 48 -18.236 16.399 2.030 1.00 0.00 H new ATOM 0 HA CYS A 48 -15.645 15.838 3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.150 15.112 3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -17.768 13.761 2.541 1.00 0.00 H new ATOM 725 N LYS A 49 -16.307 14.344 0.245 1.00 0.00 N ATOM 726 CA LYS A 49 -15.684 13.566 -0.877 1.00 0.00 C ATOM 727 C LYS A 49 -14.442 14.293 -1.430 1.00 0.00 C ATOM 728 O LYS A 49 -13.630 13.695 -2.108 1.00 0.00 O ATOM 729 CB LYS A 49 -16.726 13.389 -1.993 1.00 0.00 C ATOM 730 CG LYS A 49 -17.788 12.345 -1.564 1.00 0.00 C ATOM 731 CD LYS A 49 -18.862 12.206 -2.683 1.00 0.00 C ATOM 732 CE LYS A 49 -18.653 10.907 -3.508 1.00 0.00 C ATOM 733 NZ LYS A 49 -19.772 9.951 -3.260 1.00 0.00 N ATOM 0 H LYS A 49 -17.262 14.658 0.074 1.00 0.00 H new ATOM 0 HA LYS A 49 -15.364 12.594 -0.502 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -17.207 14.343 -2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.236 13.066 -2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.313 11.382 -1.380 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.258 12.652 -0.630 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -19.856 12.200 -2.237 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -18.815 13.071 -3.345 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -18.599 11.147 -4.570 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -17.704 10.445 -3.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -19.620 9.086 -3.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -19.805 9.710 -2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -20.672 10.390 -3.540 1.00 0.00 H new ATOM 747 N GLY A 50 -14.342 15.562 -1.105 1.00 0.00 N ATOM 748 CA GLY A 50 -13.187 16.398 -1.569 1.00 0.00 C ATOM 749 C GLY A 50 -12.273 16.689 -0.379 1.00 0.00 C ATOM 750 O GLY A 50 -11.482 17.612 -0.389 1.00 0.00 O ATOM 0 H GLY A 50 -15.021 16.060 -0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -12.634 15.876 -2.350 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.548 17.330 -2.003 1.00 0.00 H new