USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=7 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= -1.1 K(o=-2.5,f=-7.2!) USER MOD Set 1.2: A 44 GLN :FLIP amide:sc= -1.36 F(o=-5.5,f=-2.5) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0295 F(o=-1.4,f=-0.029) USER MOD Single : A 15 ASN : amide:sc= -2.26! C(o=-2.3!,f=-16!) USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= -0.0285 (180deg=-0.244) 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= -1.49 F(o=-6!,f=-1.5) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0816) USER MOD Single : A 46 ASN : amide:sc= -0.479 X(o=-0.48,f=0) USER MOD Single : A 47 ASN :FLIP amide:sc= -0.716 F(o=-1.5!,f=-0.72) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -15.409 9.627 5.252 1.00 0.00 N ATOM 156 CA GLU A 13 -16.382 10.265 4.305 1.00 0.00 C ATOM 157 C GLU A 13 -17.804 9.768 4.628 1.00 0.00 C ATOM 158 O GLU A 13 -18.768 10.297 4.123 1.00 0.00 O ATOM 159 CB GLU A 13 -16.017 9.886 2.846 1.00 0.00 C ATOM 160 CG GLU A 13 -16.591 10.950 1.836 1.00 0.00 C ATOM 161 CD GLU A 13 -18.130 10.844 1.648 1.00 0.00 C ATOM 162 OE1 GLU A 13 -18.548 9.742 1.329 1.00 0.00 O ATOM 163 OE2 GLU A 13 -18.806 11.847 1.822 1.00 0.00 O ATOM 0 HA GLU A 13 -16.339 11.349 4.414 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -14.934 9.824 2.741 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -16.417 8.900 2.610 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -16.342 11.950 2.191 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -16.103 10.825 0.869 1.00 0.00 H new ATOM 170 N ASN A 14 -17.941 8.770 5.458 1.00 0.00 N ATOM 171 CA ASN A 14 -19.326 8.266 5.792 1.00 0.00 C ATOM 172 C ASN A 14 -19.867 9.171 6.888 1.00 0.00 C ATOM 173 O ASN A 14 -21.052 9.422 6.997 1.00 0.00 O ATOM 174 CB ASN A 14 -19.248 6.819 6.297 1.00 0.00 C ATOM 175 CG ASN A 14 -18.658 5.906 5.216 1.00 0.00 C ATOM 176 OD1 ASN A 14 -18.474 6.359 4.010 1.00 0.00 O flip ATOM 177 ND2 ASN A 14 -18.354 4.756 5.458 1.00 0.00 N flip ATOM 0 H ASN A 14 -17.174 8.281 5.919 1.00 0.00 H new ATOM 0 HA ASN A 14 -19.973 8.281 4.915 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -18.633 6.774 7.196 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -20.243 6.470 6.574 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -18.489 4.379 6.396 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -17.963 4.166 4.723 1.00 0.00 H new ATOM 184 N ASN A 15 -18.931 9.625 7.665 1.00 0.00 N ATOM 185 CA ASN A 15 -19.150 10.549 8.818 1.00 0.00 C ATOM 186 C ASN A 15 -20.068 11.658 8.341 1.00 0.00 C ATOM 187 O ASN A 15 -21.033 11.991 8.995 1.00 0.00 O ATOM 188 CB ASN A 15 -17.788 11.156 9.266 1.00 0.00 C ATOM 189 CG ASN A 15 -16.987 11.656 8.040 1.00 0.00 C ATOM 190 OD1 ASN A 15 -17.267 11.295 6.917 1.00 0.00 O ATOM 191 ND2 ASN A 15 -15.988 12.474 8.175 1.00 0.00 N ATOM 0 H ASN A 15 -17.950 9.375 7.539 1.00 0.00 H new ATOM 0 HA ASN A 15 -19.590 10.018 9.662 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -17.961 11.982 9.956 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -17.209 10.406 9.805 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.472 12.789 7.353 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -15.719 12.802 9.103 1.00 0.00 H new ATOM 198 N CYS A 16 -19.757 12.195 7.194 1.00 0.00 N ATOM 199 CA CYS A 16 -20.601 13.295 6.664 1.00 0.00 C ATOM 200 C CYS A 16 -21.811 12.780 5.900 1.00 0.00 C ATOM 201 O CYS A 16 -22.735 13.534 5.669 1.00 0.00 O ATOM 202 CB CYS A 16 -19.758 14.148 5.755 1.00 0.00 C ATOM 203 SG CYS A 16 -18.140 14.678 6.377 1.00 0.00 S ATOM 0 H CYS A 16 -18.966 11.923 6.610 1.00 0.00 H new ATOM 0 HA CYS A 16 -20.976 13.873 7.508 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -19.599 13.598 4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -20.331 15.040 5.502 1.00 0.00 H new ATOM 208 N ARG A 17 -21.796 11.523 5.538 1.00 0.00 N ATOM 209 CA ARG A 17 -22.966 10.986 4.783 1.00 0.00 C ATOM 210 C ARG A 17 -24.087 10.849 5.810 1.00 0.00 C ATOM 211 O ARG A 17 -25.175 11.365 5.622 1.00 0.00 O ATOM 212 CB ARG A 17 -22.586 9.621 4.173 1.00 0.00 C ATOM 213 CG ARG A 17 -23.847 8.929 3.607 1.00 0.00 C ATOM 214 CD ARG A 17 -23.431 7.761 2.687 1.00 0.00 C ATOM 215 NE ARG A 17 -23.165 6.539 3.517 1.00 0.00 N ATOM 216 CZ ARG A 17 -23.831 5.439 3.275 1.00 0.00 C ATOM 217 NH1 ARG A 17 -23.531 4.765 2.202 1.00 0.00 N ATOM 218 NH2 ARG A 17 -24.762 5.042 4.094 1.00 0.00 N ATOM 0 H ARG A 17 -21.044 10.860 5.727 1.00 0.00 H new ATOM 0 HA ARG A 17 -23.277 11.631 3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -21.850 9.759 3.381 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -22.124 8.990 4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -24.468 8.559 4.423 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -24.449 9.647 3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -24.219 7.557 1.962 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -22.539 8.030 2.121 1.00 0.00 H new ATOM 0 HE ARG A 17 -22.471 6.566 4.264 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -22.796 5.099 1.579 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -24.031 3.903 1.985 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -24.975 5.589 4.928 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -25.279 4.184 3.901 1.00 0.00 H new ATOM 232 N LYS A 18 -23.777 10.160 6.876 1.00 0.00 N ATOM 233 CA LYS A 18 -24.818 9.988 7.925 1.00 0.00 C ATOM 234 C LYS A 18 -25.061 11.373 8.531 1.00 0.00 C ATOM 235 O LYS A 18 -26.199 11.780 8.681 1.00 0.00 O ATOM 236 CB LYS A 18 -24.330 8.992 9.018 1.00 0.00 C ATOM 237 CG LYS A 18 -22.905 9.310 9.563 1.00 0.00 C ATOM 238 CD LYS A 18 -22.060 8.008 9.664 1.00 0.00 C ATOM 239 CE LYS A 18 -22.111 7.384 11.083 1.00 0.00 C ATOM 240 NZ LYS A 18 -23.493 7.389 11.651 1.00 0.00 N ATOM 0 H LYS A 18 -22.875 9.721 7.062 1.00 0.00 H new ATOM 0 HA LYS A 18 -25.736 9.579 7.503 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -25.037 9.001 9.847 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -24.335 7.983 8.606 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -22.408 10.023 8.906 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -22.980 9.779 10.544 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -22.425 7.283 8.937 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -21.025 8.228 9.403 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -21.741 6.360 11.041 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -21.445 7.937 11.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -23.543 6.724 12.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -23.728 8.346 11.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -24.171 7.101 10.917 1.00 0.00 H new ATOM 254 N LYS A 19 -24.008 12.078 8.870 1.00 0.00 N ATOM 255 CA LYS A 19 -24.212 13.437 9.463 1.00 0.00 C ATOM 256 C LYS A 19 -25.126 14.288 8.568 1.00 0.00 C ATOM 257 O LYS A 19 -26.030 14.906 9.093 1.00 0.00 O ATOM 258 CB LYS A 19 -22.845 14.106 9.634 1.00 0.00 C ATOM 259 CG LYS A 19 -22.872 15.438 10.412 1.00 0.00 C ATOM 260 CD LYS A 19 -23.817 15.421 11.652 1.00 0.00 C ATOM 261 CE LYS A 19 -23.533 16.670 12.520 1.00 0.00 C ATOM 262 NZ LYS A 19 -24.437 16.717 13.711 1.00 0.00 N ATOM 0 H LYS A 19 -23.038 11.780 8.765 1.00 0.00 H new ATOM 0 HA LYS A 19 -24.698 13.344 10.434 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -22.179 13.414 10.149 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -22.418 14.286 8.648 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -21.861 15.677 10.740 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -23.185 16.236 9.738 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -24.859 15.415 11.331 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -23.657 14.514 12.234 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -22.494 16.659 12.849 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -23.668 17.571 11.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -24.224 17.565 14.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -25.427 16.751 13.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -24.289 15.868 14.293 1.00 0.00 H new ATOM 276 N TYR A 20 -24.910 14.323 7.270 1.00 0.00 N ATOM 277 CA TYR A 20 -25.798 15.144 6.385 1.00 0.00 C ATOM 278 C TYR A 20 -27.263 14.840 6.705 1.00 0.00 C ATOM 279 O TYR A 20 -28.100 15.715 6.816 1.00 0.00 O ATOM 280 CB TYR A 20 -25.468 14.791 4.882 1.00 0.00 C ATOM 281 CG TYR A 20 -26.725 14.762 3.984 1.00 0.00 C ATOM 282 CD1 TYR A 20 -27.454 15.908 3.827 1.00 0.00 C ATOM 283 CD2 TYR A 20 -27.146 13.623 3.327 1.00 0.00 C ATOM 284 CE1 TYR A 20 -28.577 15.948 3.043 1.00 0.00 C ATOM 285 CE2 TYR A 20 -28.282 13.654 2.534 1.00 0.00 C ATOM 286 CZ TYR A 20 -29.006 14.820 2.388 1.00 0.00 C ATOM 287 OH TYR A 20 -30.142 14.870 1.608 1.00 0.00 O ATOM 0 H TYR A 20 -24.162 13.822 6.790 1.00 0.00 H new ATOM 0 HA TYR A 20 -25.627 16.207 6.552 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -24.763 15.523 4.488 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -24.976 13.819 4.841 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -27.136 16.806 4.335 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -26.588 12.704 3.432 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -29.128 16.871 2.940 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.604 12.757 2.025 1.00 0.00 H new ATOM 0 HH TYR A 20 -30.307 13.988 1.214 1.00 0.00 H new ATOM 297 N ASP A 21 -27.509 13.573 6.849 1.00 0.00 N ATOM 298 CA ASP A 21 -28.886 13.124 7.151 1.00 0.00 C ATOM 299 C ASP A 21 -29.358 13.607 8.515 1.00 0.00 C ATOM 300 O ASP A 21 -30.431 14.168 8.612 1.00 0.00 O ATOM 301 CB ASP A 21 -28.896 11.589 7.059 1.00 0.00 C ATOM 302 CG ASP A 21 -29.452 11.190 5.685 1.00 0.00 C ATOM 303 OD1 ASP A 21 -28.678 11.286 4.743 1.00 0.00 O ATOM 304 OD2 ASP A 21 -30.613 10.812 5.655 1.00 0.00 O ATOM 0 H ASP A 21 -26.815 12.830 6.770 1.00 0.00 H new ATOM 0 HA ASP A 21 -29.584 13.553 6.432 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -27.888 11.195 7.189 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -29.510 11.165 7.854 1.00 0.00 H new ATOM 309 N LEU A 22 -28.569 13.400 9.539 1.00 0.00 N ATOM 310 CA LEU A 22 -29.020 13.869 10.893 1.00 0.00 C ATOM 311 C LEU A 22 -29.141 15.401 10.906 1.00 0.00 C ATOM 312 O LEU A 22 -30.167 15.926 11.283 1.00 0.00 O ATOM 313 CB LEU A 22 -27.999 13.420 11.963 1.00 0.00 C ATOM 314 CG LEU A 22 -27.978 11.860 12.060 1.00 0.00 C ATOM 315 CD1 LEU A 22 -26.527 11.334 11.966 1.00 0.00 C ATOM 316 CD2 LEU A 22 -28.574 11.422 13.412 1.00 0.00 C ATOM 0 H LEU A 22 -27.659 12.941 9.505 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.994 13.434 11.115 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -27.006 13.790 11.708 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -28.261 13.849 12.930 1.00 0.00 H new ATOM 0 HG LEU A 22 -28.565 11.452 11.237 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -26.529 10.246 12.035 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -26.091 11.636 11.014 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -25.936 11.748 12.783 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -28.560 10.334 13.481 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -27.983 11.845 14.224 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -29.602 11.777 13.489 1.00 0.00 H new ATOM 328 N CYS A 23 -28.069 16.027 10.489 1.00 0.00 N ATOM 329 CA CYS A 23 -27.899 17.521 10.389 1.00 0.00 C ATOM 330 C CYS A 23 -29.146 18.254 9.910 1.00 0.00 C ATOM 331 O CYS A 23 -29.362 19.405 10.236 1.00 0.00 O ATOM 332 CB CYS A 23 -26.713 17.786 9.427 1.00 0.00 C ATOM 333 SG CYS A 23 -26.496 19.415 8.663 1.00 0.00 S ATOM 0 H CYS A 23 -27.236 15.521 10.189 1.00 0.00 H new ATOM 0 HA CYS A 23 -27.708 17.911 11.389 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -25.798 17.563 9.975 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -26.785 17.058 8.619 1.00 0.00 H new ATOM 338 N ILE A 24 -29.933 17.554 9.147 1.00 0.00 N ATOM 339 CA ILE A 24 -31.175 18.151 8.607 1.00 0.00 C ATOM 340 C ILE A 24 -32.236 18.354 9.691 1.00 0.00 C ATOM 341 O ILE A 24 -33.273 17.720 9.770 1.00 0.00 O ATOM 342 CB ILE A 24 -31.612 17.199 7.442 1.00 0.00 C ATOM 343 CG1 ILE A 24 -30.909 17.734 6.196 1.00 0.00 C ATOM 344 CG2 ILE A 24 -33.112 17.232 7.129 1.00 0.00 C ATOM 345 CD1 ILE A 24 -30.785 16.618 5.158 1.00 0.00 C ATOM 0 H ILE A 24 -29.765 16.586 8.874 1.00 0.00 H new ATOM 0 HA ILE A 24 -31.022 19.161 8.228 1.00 0.00 H new ATOM 0 HB ILE A 24 -31.362 16.178 7.730 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -31.471 18.570 5.780 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -29.921 18.112 6.458 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -33.328 16.545 6.311 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.675 16.932 8.013 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -33.401 18.242 6.840 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -30.283 17.002 4.270 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -30.205 15.795 5.576 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -31.779 16.261 4.888 1.00 0.00 H new ATOM 357 N ARG A 25 -31.962 19.292 10.544 1.00 0.00 N ATOM 358 CA ARG A 25 -32.919 19.588 11.631 1.00 0.00 C ATOM 359 C ARG A 25 -33.882 20.539 10.925 1.00 0.00 C ATOM 360 O ARG A 25 -34.020 21.669 11.342 1.00 0.00 O ATOM 361 CB ARG A 25 -32.179 20.292 12.802 1.00 0.00 C ATOM 362 CG ARG A 25 -31.623 19.327 13.877 1.00 0.00 C ATOM 363 CD ARG A 25 -31.036 18.043 13.279 1.00 0.00 C ATOM 364 NE ARG A 25 -32.127 17.029 13.217 1.00 0.00 N ATOM 365 CZ ARG A 25 -32.058 15.971 13.973 1.00 0.00 C ATOM 366 NH1 ARG A 25 -32.465 16.078 15.206 1.00 0.00 N ATOM 367 NH2 ARG A 25 -31.583 14.870 13.462 1.00 0.00 N ATOM 0 H ARG A 25 -31.118 19.865 10.535 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.408 18.719 12.072 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -31.355 20.878 12.395 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -32.863 20.993 13.279 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -30.852 19.839 14.454 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -32.421 19.066 14.572 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -30.635 18.234 12.284 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -30.211 17.679 13.891 1.00 0.00 H new ATOM 0 HE ARG A 25 -32.919 17.163 12.589 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -32.823 16.969 15.549 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -32.426 15.270 15.828 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -31.275 14.850 12.490 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -31.519 14.028 14.034 1.00 0.00 H new ATOM 381 N CYS A 26 -34.545 20.078 9.880 1.00 0.00 N ATOM 382 CA CYS A 26 -35.503 20.988 9.160 1.00 0.00 C ATOM 383 C CYS A 26 -36.645 21.435 10.091 1.00 0.00 C ATOM 384 O CYS A 26 -37.536 22.167 9.710 1.00 0.00 O ATOM 385 CB CYS A 26 -36.155 20.322 7.968 1.00 0.00 C ATOM 386 SG CYS A 26 -35.073 19.617 6.703 1.00 0.00 S ATOM 0 H CYS A 26 -34.466 19.133 9.503 1.00 0.00 H new ATOM 0 HA CYS A 26 -34.902 21.835 8.829 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -36.799 19.525 8.340 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.801 21.056 7.486 1.00 0.00 H new ATOM 391 N GLN A 27 -36.564 20.959 11.304 1.00 0.00 N ATOM 392 CA GLN A 27 -37.561 21.265 12.341 1.00 0.00 C ATOM 393 C GLN A 27 -36.859 22.177 13.347 1.00 0.00 C ATOM 394 O GLN A 27 -35.646 22.152 13.423 1.00 0.00 O ATOM 395 CB GLN A 27 -38.028 19.969 13.040 1.00 0.00 C ATOM 396 CG GLN A 27 -36.826 19.173 13.644 1.00 0.00 C ATOM 397 CD GLN A 27 -36.269 18.174 12.628 1.00 0.00 C ATOM 398 OE1 GLN A 27 -36.524 18.354 11.367 1.00 0.00 O flip ATOM 399 NE2 GLN A 27 -35.592 17.227 12.961 1.00 0.00 N flip ATOM 0 H GLN A 27 -35.812 20.346 11.619 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.443 21.741 11.913 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -38.735 20.217 13.832 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -38.558 19.340 12.325 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -36.041 19.866 13.947 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.148 18.644 14.541 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -35.383 17.071 13.947 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -35.231 16.585 12.255 1.00 0.00 H new ATOM 408 N GLY A 28 -37.609 22.934 14.100 1.00 0.00 N ATOM 409 CA GLY A 28 -36.991 23.859 15.110 1.00 0.00 C ATOM 410 C GLY A 28 -35.796 24.638 14.528 1.00 0.00 C ATOM 411 O GLY A 28 -35.983 25.707 13.984 1.00 0.00 O ATOM 0 H GLY A 28 -38.628 22.956 14.064 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -37.744 24.563 15.465 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -36.661 23.283 15.974 1.00 0.00 H new ATOM 415 N LYS A 29 -34.615 24.089 14.662 1.00 0.00 N ATOM 416 CA LYS A 29 -33.370 24.740 14.139 1.00 0.00 C ATOM 417 C LYS A 29 -33.619 25.324 12.732 1.00 0.00 C ATOM 418 O LYS A 29 -33.213 26.435 12.451 1.00 0.00 O ATOM 419 CB LYS A 29 -32.256 23.667 14.130 1.00 0.00 C ATOM 420 CG LYS A 29 -30.959 24.213 13.497 1.00 0.00 C ATOM 421 CD LYS A 29 -29.678 23.577 14.129 1.00 0.00 C ATOM 422 CE LYS A 29 -29.068 24.565 15.180 1.00 0.00 C ATOM 423 NZ LYS A 29 -28.700 23.876 16.451 1.00 0.00 N ATOM 0 H LYS A 29 -34.456 23.194 15.124 1.00 0.00 H new ATOM 0 HA LYS A 29 -33.068 25.574 14.772 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -32.056 23.339 15.150 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -32.595 22.792 13.574 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -30.969 24.016 12.425 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -30.924 25.295 13.621 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -29.927 22.630 14.607 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -28.946 23.359 13.351 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -28.184 25.042 14.758 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -29.787 25.357 15.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -28.300 24.567 17.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -29.548 23.442 16.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -27.995 23.138 16.254 1.00 0.00 H new ATOM 437 N TRP A 30 -34.276 24.574 11.880 1.00 0.00 N ATOM 438 CA TRP A 30 -34.563 25.081 10.492 1.00 0.00 C ATOM 439 C TRP A 30 -36.085 25.246 10.336 1.00 0.00 C ATOM 440 O TRP A 30 -36.641 24.934 9.299 1.00 0.00 O ATOM 441 CB TRP A 30 -34.054 24.077 9.448 1.00 0.00 C ATOM 442 CG TRP A 30 -32.533 24.018 9.380 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.709 23.466 10.290 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.695 24.510 8.439 1.00 0.00 C ATOM 445 NE1 TRP A 30 -30.438 23.586 9.989 1.00 0.00 N ATOM 446 CE2 TRP A 30 -30.393 24.227 8.851 1.00 0.00 C ATOM 447 CE3 TRP A 30 -31.940 25.161 7.263 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -29.328 24.632 8.047 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -30.895 25.557 6.473 1.00 0.00 C ATOM 450 CH2 TRP A 30 -29.588 25.303 6.852 1.00 0.00 C ATOM 0 H TRP A 30 -34.626 23.637 12.080 1.00 0.00 H new ATOM 0 HA TRP A 30 -34.059 26.035 10.340 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -34.442 23.086 9.684 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -34.447 24.348 8.468 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -32.061 22.971 11.183 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.645 23.247 10.533 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -32.956 25.363 6.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -28.311 24.428 8.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -31.092 26.073 5.545 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -28.771 25.624 6.223 1.00 0.00 H new ATOM 461 N ALA A 31 -36.727 25.739 11.363 1.00 0.00 N ATOM 462 CA ALA A 31 -38.210 25.943 11.335 1.00 0.00 C ATOM 463 C ALA A 31 -38.643 26.947 10.270 1.00 0.00 C ATOM 464 O ALA A 31 -38.948 28.092 10.539 1.00 0.00 O ATOM 465 CB ALA A 31 -38.665 26.422 12.730 1.00 0.00 C ATOM 0 H ALA A 31 -36.279 26.015 12.237 1.00 0.00 H new ATOM 0 HA ALA A 31 -38.680 24.994 11.079 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -39.744 26.576 12.728 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -38.407 25.669 13.475 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -38.165 27.360 12.974 1.00 0.00 H new ATOM 471 N GLY A 32 -38.650 26.445 9.068 1.00 0.00 N ATOM 472 CA GLY A 32 -39.054 27.302 7.915 1.00 0.00 C ATOM 473 C GLY A 32 -37.877 27.583 7.010 1.00 0.00 C ATOM 474 O GLY A 32 -37.959 28.392 6.109 1.00 0.00 O ATOM 0 H GLY A 32 -38.396 25.486 8.833 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.843 26.807 7.348 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -39.467 28.241 8.283 1.00 0.00 H new ATOM 478 N LYS A 33 -36.813 26.889 7.299 1.00 0.00 N ATOM 479 CA LYS A 33 -35.557 27.015 6.517 1.00 0.00 C ATOM 480 C LYS A 33 -35.465 25.682 5.740 1.00 0.00 C ATOM 481 O LYS A 33 -34.415 25.267 5.284 1.00 0.00 O ATOM 482 CB LYS A 33 -34.406 27.211 7.537 1.00 0.00 C ATOM 483 CG LYS A 33 -34.618 28.515 8.348 1.00 0.00 C ATOM 484 CD LYS A 33 -33.429 29.475 8.118 1.00 0.00 C ATOM 485 CE LYS A 33 -33.478 30.640 9.143 1.00 0.00 C ATOM 486 NZ LYS A 33 -32.268 30.621 10.020 1.00 0.00 N ATOM 0 H LYS A 33 -36.763 26.221 8.068 1.00 0.00 H new ATOM 0 HA LYS A 33 -35.512 27.853 5.821 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -34.362 26.358 8.214 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -33.451 27.252 7.013 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -35.548 28.995 8.045 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -34.710 28.283 9.409 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -32.489 28.932 8.217 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -33.463 29.871 7.103 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -33.537 31.593 8.616 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -34.377 30.557 9.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -32.319 31.407 10.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -32.228 29.719 10.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -31.414 30.723 9.435 1.00 0.00 H new ATOM 500 N ARG A 34 -36.607 25.043 5.609 1.00 0.00 N ATOM 501 CA ARG A 34 -36.684 23.735 4.884 1.00 0.00 C ATOM 502 C ARG A 34 -36.110 23.908 3.468 1.00 0.00 C ATOM 503 O ARG A 34 -36.044 25.018 2.975 1.00 0.00 O ATOM 504 CB ARG A 34 -38.166 23.264 4.771 1.00 0.00 C ATOM 505 CG ARG A 34 -38.388 21.887 5.444 1.00 0.00 C ATOM 506 CD ARG A 34 -37.443 20.808 4.852 1.00 0.00 C ATOM 507 NE ARG A 34 -38.012 20.319 3.558 1.00 0.00 N ATOM 508 CZ ARG A 34 -37.389 20.533 2.430 1.00 0.00 C ATOM 509 NH1 ARG A 34 -36.360 19.801 2.104 1.00 0.00 N ATOM 510 NH2 ARG A 34 -37.827 21.486 1.661 1.00 0.00 N ATOM 0 H ARG A 34 -37.497 25.378 5.978 1.00 0.00 H new ATOM 0 HA ARG A 34 -36.112 22.991 5.438 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -38.818 24.004 5.235 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -38.449 23.204 3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -38.217 21.973 6.517 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -39.425 21.578 5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -36.449 21.225 4.692 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -37.333 19.980 5.552 1.00 0.00 H new ATOM 0 HE ARG A 34 -38.897 19.812 3.556 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -36.042 19.061 2.730 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -35.874 19.968 1.223 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -38.634 22.040 1.946 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -37.363 21.679 0.773 1.00 0.00 H new ATOM 524 N GLY A 35 -35.693 22.854 2.819 1.00 0.00 N ATOM 525 CA GLY A 35 -35.132 23.022 1.438 1.00 0.00 C ATOM 526 C GLY A 35 -33.656 23.331 1.605 1.00 0.00 C ATOM 527 O GLY A 35 -32.794 22.717 1.004 1.00 0.00 O ATOM 0 H GLY A 35 -35.713 21.898 3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -35.274 22.116 0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -35.639 23.829 0.909 1.00 0.00 H new ATOM 531 N LYS A 36 -33.421 24.295 2.458 1.00 0.00 N ATOM 532 CA LYS A 36 -32.038 24.730 2.750 1.00 0.00 C ATOM 533 C LYS A 36 -31.546 23.795 3.855 1.00 0.00 C ATOM 534 O LYS A 36 -30.406 23.386 3.768 1.00 0.00 O ATOM 535 CB LYS A 36 -32.091 26.213 3.182 1.00 0.00 C ATOM 536 CG LYS A 36 -30.668 26.825 3.097 1.00 0.00 C ATOM 537 CD LYS A 36 -30.714 28.332 3.467 1.00 0.00 C ATOM 538 CE LYS A 36 -30.739 29.208 2.186 1.00 0.00 C ATOM 539 NZ LYS A 36 -31.839 30.213 2.266 1.00 0.00 N ATOM 0 H LYS A 36 -34.145 24.801 2.968 1.00 0.00 H new ATOM 0 HA LYS A 36 -31.356 24.673 1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -32.776 26.766 2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -32.473 26.293 4.200 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -29.995 26.297 3.773 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -30.270 26.702 2.090 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -31.598 28.537 4.072 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -29.846 28.590 4.074 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -29.782 29.716 2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -30.877 28.577 1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -31.844 30.792 1.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -32.751 29.722 2.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -31.690 30.826 3.093 1.00 0.00 H new ATOM 553 N CYS A 37 -32.360 23.466 4.847 1.00 0.00 N ATOM 554 CA CYS A 37 -31.885 22.525 5.941 1.00 0.00 C ATOM 555 C CYS A 37 -31.200 21.370 5.226 1.00 0.00 C ATOM 556 O CYS A 37 -30.165 20.842 5.585 1.00 0.00 O ATOM 557 CB CYS A 37 -33.073 21.952 6.730 1.00 0.00 C ATOM 558 SG CYS A 37 -34.352 21.211 5.686 1.00 0.00 S ATOM 0 H CYS A 37 -33.318 23.801 4.949 1.00 0.00 H new ATOM 0 HA CYS A 37 -31.232 23.052 6.637 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -32.705 21.199 7.427 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -33.519 22.748 7.326 1.00 0.00 H new ATOM 563 N ALA A 38 -31.891 21.046 4.175 1.00 0.00 N ATOM 564 CA ALA A 38 -31.460 19.959 3.293 1.00 0.00 C ATOM 565 C ALA A 38 -30.220 20.364 2.496 1.00 0.00 C ATOM 566 O ALA A 38 -29.160 19.816 2.736 1.00 0.00 O ATOM 567 CB ALA A 38 -32.653 19.634 2.391 1.00 0.00 C ATOM 0 H ALA A 38 -32.756 21.507 3.892 1.00 0.00 H new ATOM 0 HA ALA A 38 -31.168 19.074 3.859 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -32.385 18.826 1.710 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -33.500 19.326 3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.925 20.518 1.815 1.00 0.00 H new ATOM 573 N ALA A 39 -30.362 21.288 1.576 1.00 0.00 N ATOM 574 CA ALA A 39 -29.178 21.733 0.761 1.00 0.00 C ATOM 575 C ALA A 39 -27.917 21.853 1.633 1.00 0.00 C ATOM 576 O ALA A 39 -26.896 21.233 1.403 1.00 0.00 O ATOM 577 CB ALA A 39 -29.491 23.090 0.133 1.00 0.00 C ATOM 0 H ALA A 39 -31.241 21.754 1.352 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.987 20.989 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -28.639 23.422 -0.460 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -30.367 23.000 -0.509 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -29.691 23.818 0.920 1.00 0.00 H new ATOM 583 N HIS A 40 -28.090 22.686 2.622 1.00 0.00 N ATOM 584 CA HIS A 40 -27.036 22.995 3.628 1.00 0.00 C ATOM 585 C HIS A 40 -26.277 21.754 4.024 1.00 0.00 C ATOM 586 O HIS A 40 -25.082 21.632 3.846 1.00 0.00 O ATOM 587 CB HIS A 40 -27.670 23.589 4.888 1.00 0.00 C ATOM 588 CG HIS A 40 -26.574 24.019 5.889 1.00 0.00 C ATOM 589 ND1 HIS A 40 -25.748 23.172 6.443 1.00 0.00 N ATOM 590 CD2 HIS A 40 -26.303 25.294 6.336 1.00 0.00 C ATOM 591 CE1 HIS A 40 -25.024 23.966 7.189 1.00 0.00 C ATOM 592 NE2 HIS A 40 -25.302 25.244 7.172 1.00 0.00 N ATOM 0 H HIS A 40 -28.964 23.189 2.779 1.00 0.00 H new ATOM 0 HA HIS A 40 -26.349 23.708 3.172 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -28.287 24.448 4.623 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -28.328 22.855 5.353 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -26.832 26.188 6.043 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -24.222 23.579 7.800 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -24.852 26.005 7.681 1.00 0.00 H new ATOM 600 N CYS A 41 -27.047 20.848 4.553 1.00 0.00 N ATOM 601 CA CYS A 41 -26.459 19.567 5.017 1.00 0.00 C ATOM 602 C CYS A 41 -25.949 18.714 3.859 1.00 0.00 C ATOM 603 O CYS A 41 -24.993 17.976 4.008 1.00 0.00 O ATOM 604 CB CYS A 41 -27.552 18.874 5.815 1.00 0.00 C ATOM 605 SG CYS A 41 -28.037 19.658 7.374 1.00 0.00 S ATOM 0 H CYS A 41 -28.054 20.940 4.683 1.00 0.00 H new ATOM 0 HA CYS A 41 -25.577 19.738 5.634 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -28.437 18.795 5.184 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -27.223 17.858 6.032 1.00 0.00 H new ATOM 610 N ILE A 42 -26.569 18.811 2.715 1.00 0.00 N ATOM 611 CA ILE A 42 -26.063 17.968 1.582 1.00 0.00 C ATOM 612 C ILE A 42 -24.653 18.447 1.197 1.00 0.00 C ATOM 613 O ILE A 42 -23.796 17.677 0.808 1.00 0.00 O ATOM 614 CB ILE A 42 -27.063 18.092 0.378 1.00 0.00 C ATOM 615 CG1 ILE A 42 -27.338 16.673 -0.196 1.00 0.00 C ATOM 616 CG2 ILE A 42 -26.490 18.993 -0.752 1.00 0.00 C ATOM 617 CD1 ILE A 42 -28.230 16.753 -1.456 1.00 0.00 C ATOM 0 H ILE A 42 -27.371 19.409 2.514 1.00 0.00 H new ATOM 0 HA ILE A 42 -26.000 16.919 1.871 1.00 0.00 H new ATOM 0 HB ILE A 42 -27.983 18.549 0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -26.394 16.187 -0.443 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -27.825 16.058 0.561 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -27.210 19.055 -1.568 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -26.299 19.992 -0.359 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -25.558 18.565 -1.122 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -28.409 15.749 -1.840 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -29.182 17.218 -1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -27.729 17.349 -2.219 1.00 0.00 H new ATOM 629 N ILE A 43 -24.442 19.731 1.317 1.00 0.00 N ATOM 630 CA ILE A 43 -23.101 20.273 0.970 1.00 0.00 C ATOM 631 C ILE A 43 -22.072 19.554 1.854 1.00 0.00 C ATOM 632 O ILE A 43 -20.903 19.493 1.514 1.00 0.00 O ATOM 633 CB ILE A 43 -23.097 21.785 1.246 1.00 0.00 C ATOM 634 CG1 ILE A 43 -24.180 22.478 0.399 1.00 0.00 C ATOM 635 CG2 ILE A 43 -21.734 22.411 0.911 1.00 0.00 C ATOM 636 CD1 ILE A 43 -24.661 23.723 1.160 1.00 0.00 C ATOM 0 H ILE A 43 -25.128 20.416 1.635 1.00 0.00 H new ATOM 0 HA ILE A 43 -22.858 20.113 -0.080 1.00 0.00 H new ATOM 0 HB ILE A 43 -23.300 21.926 2.308 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -23.779 22.759 -0.575 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -25.013 21.799 0.217 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -21.764 23.481 1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -20.960 21.946 1.521 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -21.509 22.251 -0.144 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -25.430 24.231 0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -25.074 23.424 2.123 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -23.821 24.399 1.319 1.00 0.00 H new ATOM 648 N GLN A 44 -22.531 19.014 2.957 1.00 0.00 N ATOM 649 CA GLN A 44 -21.561 18.310 3.855 1.00 0.00 C ATOM 650 C GLN A 44 -21.214 16.918 3.284 1.00 0.00 C ATOM 651 O GLN A 44 -20.049 16.635 3.068 1.00 0.00 O ATOM 652 CB GLN A 44 -22.181 18.174 5.296 1.00 0.00 C ATOM 653 CG GLN A 44 -21.929 19.463 6.143 1.00 0.00 C ATOM 654 CD GLN A 44 -22.832 20.624 5.692 1.00 0.00 C ATOM 655 OE1 GLN A 44 -22.603 21.208 4.560 1.00 0.00 O flip ATOM 656 NE2 GLN A 44 -23.767 21.025 6.357 1.00 0.00 N flip ATOM 0 H GLN A 44 -23.502 19.027 3.268 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.642 18.893 3.916 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -23.253 17.991 5.218 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -21.746 17.312 5.802 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -22.111 19.248 7.196 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -20.884 19.759 6.054 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -23.978 20.589 7.255 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -24.340 21.797 6.017 1.00 0.00 H new ATOM 665 N LYS A 45 -22.205 16.087 3.047 1.00 0.00 N ATOM 666 CA LYS A 45 -21.921 14.713 2.485 1.00 0.00 C ATOM 667 C LYS A 45 -21.119 14.813 1.197 1.00 0.00 C ATOM 668 O LYS A 45 -20.487 13.857 0.795 1.00 0.00 O ATOM 669 CB LYS A 45 -23.249 13.946 2.188 1.00 0.00 C ATOM 670 CG LYS A 45 -24.131 14.700 1.150 1.00 0.00 C ATOM 671 CD LYS A 45 -24.780 13.734 0.109 1.00 0.00 C ATOM 672 CE LYS A 45 -24.529 14.249 -1.344 1.00 0.00 C ATOM 673 NZ LYS A 45 -25.748 14.077 -2.192 1.00 0.00 N ATOM 0 H LYS A 45 -23.190 16.293 3.215 1.00 0.00 H new ATOM 0 HA LYS A 45 -21.346 14.168 3.234 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -23.017 12.949 1.813 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -23.809 13.816 3.114 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -24.916 15.247 1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -23.522 15.438 0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -24.364 12.733 0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -25.851 13.657 0.294 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -24.246 15.301 -1.317 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -23.694 13.706 -1.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -25.644 14.631 -3.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -25.865 13.072 -2.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -26.584 14.408 -1.670 1.00 0.00 H new ATOM 687 N ASN A 46 -21.156 15.957 0.565 1.00 0.00 N ATOM 688 CA ASN A 46 -20.369 16.081 -0.693 1.00 0.00 C ATOM 689 C ASN A 46 -18.988 16.595 -0.304 1.00 0.00 C ATOM 690 O ASN A 46 -18.020 15.899 -0.526 1.00 0.00 O ATOM 691 CB ASN A 46 -21.062 17.067 -1.660 1.00 0.00 C ATOM 692 CG ASN A 46 -21.074 16.418 -3.049 1.00 0.00 C ATOM 693 OD1 ASN A 46 -20.220 16.652 -3.878 1.00 0.00 O ATOM 694 ND2 ASN A 46 -22.018 15.586 -3.363 1.00 0.00 N ATOM 0 H ASN A 46 -21.679 16.784 0.854 1.00 0.00 H new ATOM 0 HA ASN A 46 -20.293 15.121 -1.203 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -22.078 17.280 -1.327 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -20.529 18.018 -1.685 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -22.027 15.150 -4.285 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -22.751 15.368 -2.688 1.00 0.00 H new ATOM 701 N ASN A 47 -18.915 17.775 0.267 1.00 0.00 N ATOM 702 CA ASN A 47 -17.577 18.336 0.672 1.00 0.00 C ATOM 703 C ASN A 47 -16.651 17.278 1.273 1.00 0.00 C ATOM 704 O ASN A 47 -15.470 17.257 0.998 1.00 0.00 O ATOM 705 CB ASN A 47 -17.775 19.470 1.697 1.00 0.00 C ATOM 706 CG ASN A 47 -17.805 20.790 0.935 1.00 0.00 C ATOM 707 OD1 ASN A 47 -18.947 21.315 0.624 1.00 0.00 O flip ATOM 708 ND2 ASN A 47 -16.786 21.360 0.608 1.00 0.00 N flip ATOM 0 H ASN A 47 -19.716 18.373 0.471 1.00 0.00 H new ATOM 0 HA ASN A 47 -17.105 18.714 -0.235 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -18.704 19.327 2.249 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -16.966 19.469 2.428 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -15.879 20.959 0.846 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -16.836 22.240 0.095 1.00 0.00 H new ATOM 715 N CYS A 48 -17.212 16.424 2.087 1.00 0.00 N ATOM 716 CA CYS A 48 -16.400 15.336 2.735 1.00 0.00 C ATOM 717 C CYS A 48 -15.629 14.539 1.668 1.00 0.00 C ATOM 718 O CYS A 48 -14.475 14.192 1.819 1.00 0.00 O ATOM 719 CB CYS A 48 -17.342 14.418 3.485 1.00 0.00 C ATOM 720 SG CYS A 48 -16.832 13.792 5.107 1.00 0.00 S ATOM 0 H CYS A 48 -18.201 16.428 2.336 1.00 0.00 H new ATOM 0 HA CYS A 48 -15.677 15.775 3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.286 14.947 3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -17.545 13.558 2.847 1.00 0.00 H new ATOM 725 N LYS A 49 -16.300 14.255 0.585 1.00 0.00 N ATOM 726 CA LYS A 49 -15.638 13.485 -0.527 1.00 0.00 C ATOM 727 C LYS A 49 -14.370 14.200 -1.025 1.00 0.00 C ATOM 728 O LYS A 49 -13.592 13.636 -1.767 1.00 0.00 O ATOM 729 CB LYS A 49 -16.612 13.322 -1.718 1.00 0.00 C ATOM 730 CG LYS A 49 -17.800 12.416 -1.334 1.00 0.00 C ATOM 731 CD LYS A 49 -18.805 12.318 -2.514 1.00 0.00 C ATOM 732 CE LYS A 49 -18.153 11.633 -3.749 1.00 0.00 C ATOM 733 NZ LYS A 49 -19.096 10.664 -4.385 1.00 0.00 N ATOM 0 H LYS A 49 -17.271 14.517 0.415 1.00 0.00 H new ATOM 0 HA LYS A 49 -15.363 12.508 -0.129 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.980 14.300 -2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.083 12.895 -2.570 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.438 11.422 -1.072 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.301 12.816 -0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -19.683 11.753 -2.202 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -19.149 13.316 -2.787 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -17.859 12.390 -4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -17.244 11.114 -3.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -18.637 10.221 -5.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -19.356 9.930 -3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -19.952 11.166 -4.696 1.00 0.00 H new ATOM 747 N GLY A 50 -14.206 15.426 -0.607 1.00 0.00 N ATOM 748 CA GLY A 50 -13.015 16.237 -1.003 1.00 0.00 C ATOM 749 C GLY A 50 -12.131 16.431 0.235 1.00 0.00 C ATOM 750 O GLY A 50 -11.371 17.376 0.326 1.00 0.00 O ATOM 0 H GLY A 50 -14.861 15.911 0.006 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -12.458 15.733 -1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.328 17.202 -1.401 1.00 0.00 H new