USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 381 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 23 SER OG : rot 85:sc= 1.26 USER MOD Set 1.2: A 24 ASN :FLIP amide:sc= 1.07 F(o=-1.8,f=2.3) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.751 K(o=-0.75,f=-1.4) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 130:sc= -1.67! USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -149:sc= -0.376 USER MOD Single : A 37 SER OG : rot 79:sc= 0.347 USER MOD Single : A 40 GLN : amide:sc= -0.683 X(o=-0.68,f=-0.68) USER MOD Single : A 58 GLN : amide:sc= -0.149 K(o=-0.15,f=-0.81) USER MOD Single : A 61 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.0483) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 174:sc= -0.032 (180deg=-0.121) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.857 -6.624 0.158 1.00 0.00 N ATOM 164 CA ARG A 11 -5.708 -5.675 -0.551 1.00 0.00 C ATOM 165 C ARG A 11 -5.736 -4.328 0.163 1.00 0.00 C ATOM 166 O ARG A 11 -5.884 -3.283 -0.469 1.00 0.00 O ATOM 167 CB ARG A 11 -7.129 -6.227 -0.680 1.00 0.00 C ATOM 168 CG ARG A 11 -7.769 -5.947 -2.031 1.00 0.00 C ATOM 169 CD ARG A 11 -8.632 -7.111 -2.490 1.00 0.00 C ATOM 170 NE ARG A 11 -8.851 -7.093 -3.935 1.00 0.00 N ATOM 171 CZ ARG A 11 -9.634 -6.213 -4.555 1.00 0.00 C ATOM 172 NH1 ARG A 11 -10.274 -5.280 -3.863 1.00 0.00 N ATOM 173 NH2 ARG A 11 -9.777 -6.266 -5.872 1.00 0.00 N ATOM 0 HA ARG A 11 -5.291 -5.528 -1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.108 -7.304 -0.513 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.751 -5.795 0.104 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.377 -5.045 -1.967 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.991 -5.755 -2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.155 -8.050 -2.207 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.593 -7.074 -1.977 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.376 -7.796 -4.501 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.168 -5.234 -2.850 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.872 -4.609 -4.344 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.287 -6.981 -6.410 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.377 -5.592 -6.347 1.00 0.00 H new ATOM 187 N LYS A 12 -5.594 -4.360 1.486 1.00 0.00 N ATOM 188 CA LYS A 12 -5.605 -3.138 2.285 1.00 0.00 C ATOM 189 C LYS A 12 -4.561 -2.147 1.783 1.00 0.00 C ATOM 190 O LYS A 12 -4.806 -0.941 1.743 1.00 0.00 O ATOM 191 CB LYS A 12 -5.346 -3.460 3.758 1.00 0.00 C ATOM 192 CG LYS A 12 -6.594 -3.876 4.519 1.00 0.00 C ATOM 193 CD LYS A 12 -6.550 -5.343 4.912 1.00 0.00 C ATOM 194 CE LYS A 12 -5.653 -5.568 6.119 1.00 0.00 C ATOM 195 NZ LYS A 12 -5.108 -6.954 6.155 1.00 0.00 N ATOM 0 H LYS A 12 -5.470 -5.217 2.026 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.591 -2.683 2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.608 -4.260 3.822 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.911 -2.585 4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.696 -3.262 5.414 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.474 -3.690 3.904 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.558 -5.691 5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.187 -5.935 4.072 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.829 -4.854 6.097 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.217 -5.376 7.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.502 -7.067 6.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.893 -7.635 6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.548 -7.129 5.296 1.00 0.00 H new ATOM 209 N LEU A 13 -3.397 -2.660 1.397 1.00 0.00 N ATOM 210 CA LEU A 13 -2.321 -1.814 0.896 1.00 0.00 C ATOM 211 C LEU A 13 -2.790 -0.992 -0.300 1.00 0.00 C ATOM 212 O LEU A 13 -2.469 0.190 -0.418 1.00 0.00 O ATOM 213 CB LEU A 13 -1.112 -2.666 0.503 1.00 0.00 C ATOM 214 CG LEU A 13 0.249 -2.000 0.717 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.292 -0.640 0.036 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.547 -1.865 2.201 1.00 0.00 C ATOM 0 H LEU A 13 -3.176 -3.655 1.422 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.029 -1.130 1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.139 -3.593 1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.205 -2.937 -0.549 1.00 0.00 H new ATOM 0 HG LEU A 13 1.016 -2.631 0.268 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.268 -0.182 0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.124 -0.763 -1.034 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.484 0.001 0.454 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.519 -1.389 2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.224 -1.255 2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.560 -2.853 2.661 1.00 0.00 H new ATOM 228 N LYS A 14 -3.555 -1.626 -1.183 1.00 0.00 N ATOM 229 CA LYS A 14 -4.072 -0.951 -2.368 1.00 0.00 C ATOM 230 C LYS A 14 -5.220 -0.015 -2.002 1.00 0.00 C ATOM 231 O LYS A 14 -5.209 1.162 -2.358 1.00 0.00 O ATOM 232 CB LYS A 14 -4.543 -1.976 -3.401 1.00 0.00 C ATOM 233 CG LYS A 14 -4.653 -1.411 -4.809 1.00 0.00 C ATOM 234 CD LYS A 14 -5.661 -2.183 -5.645 1.00 0.00 C ATOM 235 CE LYS A 14 -7.090 -1.834 -5.259 1.00 0.00 C ATOM 236 NZ LYS A 14 -8.083 -2.507 -6.140 1.00 0.00 N ATOM 0 H LYS A 14 -3.830 -2.605 -1.101 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.266 -0.358 -2.799 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.850 -2.817 -3.409 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.515 -2.366 -3.097 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.948 -0.363 -4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.677 -1.445 -5.292 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.504 -1.963 -6.701 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.499 -3.253 -5.515 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.268 -2.125 -4.224 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.228 -0.754 -5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.045 -2.243 -5.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.930 -2.210 -7.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.969 -3.538 -6.067 1.00 0.00 H new ATOM 250 N GLN A 15 -6.207 -0.549 -1.287 1.00 0.00 N ATOM 251 CA GLN A 15 -7.365 0.237 -0.871 1.00 0.00 C ATOM 252 C GLN A 15 -6.940 1.430 -0.020 1.00 0.00 C ATOM 253 O GLN A 15 -7.419 2.548 -0.213 1.00 0.00 O ATOM 254 CB GLN A 15 -8.344 -0.638 -0.087 1.00 0.00 C ATOM 255 CG GLN A 15 -9.700 0.011 0.132 1.00 0.00 C ATOM 256 CD GLN A 15 -10.609 -0.114 -1.075 1.00 0.00 C ATOM 257 OE1 GLN A 15 -11.120 0.882 -1.588 1.00 0.00 O ATOM 258 NE2 GLN A 15 -10.816 -1.342 -1.535 1.00 0.00 N ATOM 0 H GLN A 15 -6.228 -1.523 -0.984 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.858 0.612 -1.768 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.483 -1.579 -0.619 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.906 -0.881 0.881 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.183 -0.448 0.995 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.560 1.066 0.369 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.372 -2.139 -1.079 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.419 -1.488 -2.345 1.00 0.00 H new ATOM 267 N ARG A 16 -6.038 1.183 0.923 1.00 0.00 N ATOM 268 CA ARG A 16 -5.550 2.236 1.805 1.00 0.00 C ATOM 269 C ARG A 16 -4.789 3.298 1.016 1.00 0.00 C ATOM 270 O ARG A 16 -4.981 4.497 1.224 1.00 0.00 O ATOM 271 CB ARG A 16 -4.647 1.643 2.890 1.00 0.00 C ATOM 272 CG ARG A 16 -4.515 2.524 4.123 1.00 0.00 C ATOM 273 CD ARG A 16 -5.804 2.557 4.929 1.00 0.00 C ATOM 274 NE ARG A 16 -6.177 1.230 5.423 1.00 0.00 N ATOM 275 CZ ARG A 16 -6.512 0.967 6.686 1.00 0.00 C ATOM 276 NH1 ARG A 16 -6.530 1.932 7.598 1.00 0.00 N ATOM 277 NH2 ARG A 16 -6.835 -0.270 7.037 1.00 0.00 N ATOM 0 H ARG A 16 -5.630 0.264 1.096 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.411 2.709 2.277 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.042 0.672 3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.656 1.469 2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.703 2.155 4.749 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.249 3.537 3.820 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.687 3.238 5.772 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.609 2.952 4.309 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.181 0.457 4.758 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.286 2.887 7.335 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.788 1.718 8.561 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.827 -1.016 6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.092 -0.476 8.002 1.00 0.00 H new ATOM 291 N VAL A 17 -3.927 2.851 0.109 1.00 0.00 N ATOM 292 CA VAL A 17 -3.139 3.765 -0.710 1.00 0.00 C ATOM 293 C VAL A 17 -4.035 4.590 -1.631 1.00 0.00 C ATOM 294 O VAL A 17 -3.947 5.816 -1.655 1.00 0.00 O ATOM 295 CB VAL A 17 -2.085 3.001 -1.547 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.598 3.836 -2.724 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.913 2.589 -0.671 1.00 0.00 C ATOM 0 H VAL A 17 -3.756 1.863 -0.077 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.619 4.441 -0.031 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.561 2.106 -1.947 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.859 3.270 -3.291 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.441 4.081 -3.370 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.145 4.756 -2.355 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.180 2.053 -1.273 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.450 3.477 -0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.268 1.941 0.131 1.00 0.00 H new ATOM 307 N ILE A 18 -4.895 3.916 -2.391 1.00 0.00 N ATOM 308 CA ILE A 18 -5.794 4.606 -3.311 1.00 0.00 C ATOM 309 C ILE A 18 -6.615 5.669 -2.585 1.00 0.00 C ATOM 310 O ILE A 18 -6.895 6.735 -3.135 1.00 0.00 O ATOM 311 CB ILE A 18 -6.748 3.626 -4.026 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.659 2.924 -3.016 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.955 2.606 -4.832 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.699 2.033 -3.658 1.00 0.00 C ATOM 0 H ILE A 18 -4.988 2.900 -2.388 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.164 5.086 -4.060 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.376 4.196 -4.711 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.047 2.326 -2.341 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.162 3.676 -2.408 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.642 1.922 -5.330 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.352 3.122 -5.579 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.303 2.043 -4.165 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.308 1.568 -2.883 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.336 2.629 -4.311 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.203 1.258 -4.243 1.00 0.00 H new ATOM 326 N GLN A 19 -6.993 5.373 -1.346 1.00 0.00 N ATOM 327 CA GLN A 19 -7.776 6.304 -0.543 1.00 0.00 C ATOM 328 C GLN A 19 -6.922 7.486 -0.091 1.00 0.00 C ATOM 329 O GLN A 19 -7.418 8.603 0.052 1.00 0.00 O ATOM 330 CB GLN A 19 -8.361 5.590 0.677 1.00 0.00 C ATOM 331 CG GLN A 19 -9.534 4.681 0.348 1.00 0.00 C ATOM 332 CD GLN A 19 -10.815 5.108 1.038 1.00 0.00 C ATOM 333 OE1 GLN A 19 -11.554 5.954 0.535 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.084 4.523 2.200 1.00 0.00 N ATOM 0 H GLN A 19 -6.770 4.496 -0.876 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.590 6.682 -1.162 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.577 5.000 1.152 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.683 6.336 1.404 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.692 4.674 -0.730 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.291 3.660 0.641 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.443 3.826 2.581 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.931 4.770 2.711 1.00 0.00 H new ATOM 343 N TYR A 20 -5.638 7.228 0.138 1.00 0.00 N ATOM 344 CA TYR A 20 -4.715 8.268 0.580 1.00 0.00 C ATOM 345 C TYR A 20 -4.377 9.231 -0.555 1.00 0.00 C ATOM 346 O TYR A 20 -4.264 10.438 -0.341 1.00 0.00 O ATOM 347 CB TYR A 20 -3.433 7.640 1.132 1.00 0.00 C ATOM 348 CG TYR A 20 -3.394 7.566 2.642 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.822 8.636 3.420 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.930 6.428 3.289 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.788 8.571 4.800 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.895 6.356 4.668 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.324 7.430 5.419 1.00 0.00 C ATOM 354 OH TYR A 20 -3.291 7.363 6.793 1.00 0.00 O ATOM 0 H TYR A 20 -5.213 6.308 0.025 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.206 8.835 1.370 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.327 6.634 0.725 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.577 8.217 0.783 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.187 9.531 2.939 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.591 5.586 2.704 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.123 9.410 5.391 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.533 5.463 5.156 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.718 6.533 7.090 1.00 0.00 H new ATOM 364 N LEU A 21 -4.214 8.694 -1.759 1.00 0.00 N ATOM 365 CA LEU A 21 -3.886 9.516 -2.919 1.00 0.00 C ATOM 366 C LEU A 21 -5.098 10.330 -3.362 1.00 0.00 C ATOM 367 O LEU A 21 -4.985 11.520 -3.657 1.00 0.00 O ATOM 368 CB LEU A 21 -3.389 8.650 -4.081 1.00 0.00 C ATOM 369 CG LEU A 21 -2.534 7.440 -3.684 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.967 6.202 -4.456 1.00 0.00 C ATOM 371 CD2 LEU A 21 -1.058 7.724 -3.921 1.00 0.00 C ATOM 0 H LEU A 21 -4.303 7.697 -1.957 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.088 10.199 -2.628 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.253 8.294 -4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.808 9.278 -4.756 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.682 7.253 -2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.349 5.354 -4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.012 5.983 -4.236 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.851 6.381 -5.525 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.469 6.853 -3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.894 7.940 -4.977 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.752 8.583 -3.323 1.00 0.00 H new ATOM 383 N SER A 22 -6.257 9.679 -3.405 1.00 0.00 N ATOM 384 CA SER A 22 -7.491 10.343 -3.809 1.00 0.00 C ATOM 385 C SER A 22 -7.797 11.520 -2.889 1.00 0.00 C ATOM 386 O SER A 22 -8.120 12.615 -3.351 1.00 0.00 O ATOM 387 CB SER A 22 -8.657 9.352 -3.794 1.00 0.00 C ATOM 388 OG SER A 22 -9.785 9.881 -4.470 1.00 0.00 O ATOM 0 H SER A 22 -6.367 8.694 -3.165 1.00 0.00 H new ATOM 0 HA SER A 22 -7.358 10.720 -4.823 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.351 8.418 -4.266 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.924 9.116 -2.764 1.00 0.00 H new ATOM 0 HG SER A 22 -10.516 9.228 -4.448 1.00 0.00 H new ATOM 394 N SER A 23 -7.692 11.286 -1.586 1.00 0.00 N ATOM 395 CA SER A 23 -7.957 12.324 -0.598 1.00 0.00 C ATOM 396 C SER A 23 -6.958 13.469 -0.733 1.00 0.00 C ATOM 397 O SER A 23 -7.307 14.636 -0.548 1.00 0.00 O ATOM 398 CB SER A 23 -7.893 11.740 0.814 1.00 0.00 C ATOM 399 OG SER A 23 -6.584 11.296 1.124 1.00 0.00 O ATOM 0 H SER A 23 -7.425 10.385 -1.189 1.00 0.00 H new ATOM 0 HA SER A 23 -8.958 12.716 -0.777 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.205 12.494 1.537 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.592 10.908 0.899 1.00 0.00 H new ATOM 0 HG SER A 23 -6.052 12.051 1.452 1.00 0.00 H new ATOM 405 N ASN A 24 -5.715 13.129 -1.057 1.00 0.00 N ATOM 406 CA ASN A 24 -4.666 14.129 -1.216 1.00 0.00 C ATOM 407 C ASN A 24 -3.383 13.496 -1.744 1.00 0.00 C ATOM 408 O ASN A 24 -3.254 12.272 -1.786 1.00 0.00 O ATOM 409 CB ASN A 24 -4.393 14.829 0.116 1.00 0.00 C ATOM 410 CG ASN A 24 -3.888 13.873 1.180 1.00 0.00 C ATOM 411 OD1 ASN A 24 -4.790 13.067 1.728 1.00 0.00 O flip ATOM 412 ND2 ASN A 24 -2.700 13.858 1.505 1.00 0.00 N flip ATOM 0 H ASN A 24 -5.410 12.169 -1.215 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.010 14.866 -1.942 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.658 15.620 -0.036 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.308 15.307 0.466 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.041 14.495 1.058 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.375 13.208 2.221 1.00 0.00 H new ATOM 419 N ARG A 25 -2.436 14.338 -2.144 1.00 0.00 N ATOM 420 CA ARG A 25 -1.161 13.864 -2.669 1.00 0.00 C ATOM 421 C ARG A 25 -0.426 13.022 -1.630 1.00 0.00 C ATOM 422 O ARG A 25 0.254 12.053 -1.969 1.00 0.00 O ATOM 423 CB ARG A 25 -0.289 15.046 -3.096 1.00 0.00 C ATOM 424 CG ARG A 25 -0.297 15.299 -4.595 1.00 0.00 C ATOM 425 CD ARG A 25 1.093 15.641 -5.110 1.00 0.00 C ATOM 426 NE ARG A 25 1.048 16.590 -6.220 1.00 0.00 N ATOM 427 CZ ARG A 25 0.874 17.900 -6.069 1.00 0.00 C ATOM 428 NH1 ARG A 25 0.725 18.422 -4.858 1.00 0.00 N ATOM 429 NH2 ARG A 25 0.849 18.693 -7.132 1.00 0.00 N ATOM 0 H ARG A 25 -2.528 15.353 -2.114 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.364 13.240 -3.539 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.633 15.944 -2.583 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.736 14.866 -2.772 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.671 14.415 -5.112 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.982 16.115 -4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.687 16.061 -4.298 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.594 14.729 -5.433 1.00 0.00 H new ATOM 0 HE ARG A 25 1.156 16.226 -7.167 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.744 17.818 -4.036 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.592 19.427 -4.749 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.963 18.298 -8.066 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.716 19.698 -7.016 1.00 0.00 H new ATOM 520 N ASP A 31 7.158 7.996 -4.272 1.00 0.00 N ATOM 521 CA ASP A 31 7.499 6.819 -5.063 1.00 0.00 C ATOM 522 C ASP A 31 7.181 5.539 -4.297 1.00 0.00 C ATOM 523 O ASP A 31 6.631 5.583 -3.196 1.00 0.00 O ATOM 524 CB ASP A 31 8.981 6.845 -5.442 1.00 0.00 C ATOM 525 CG ASP A 31 9.222 7.516 -6.780 1.00 0.00 C ATOM 526 OD1 ASP A 31 9.139 8.761 -6.844 1.00 0.00 O ATOM 527 OD2 ASP A 31 9.494 6.797 -7.765 1.00 0.00 O ATOM 0 HA ASP A 31 6.898 6.836 -5.972 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.542 7.370 -4.669 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.363 5.825 -5.476 1.00 0.00 H new ATOM 532 N THR A 32 7.529 4.399 -4.886 1.00 0.00 N ATOM 533 CA THR A 32 7.280 3.107 -4.257 1.00 0.00 C ATOM 534 C THR A 32 7.956 3.023 -2.893 1.00 0.00 C ATOM 535 O THR A 32 7.302 2.785 -1.877 1.00 0.00 O ATOM 536 CB THR A 32 7.779 1.973 -5.155 1.00 0.00 C ATOM 537 OG1 THR A 32 9.126 2.191 -5.537 1.00 0.00 O ATOM 538 CG2 THR A 32 6.963 1.806 -6.419 1.00 0.00 C ATOM 0 H THR A 32 7.984 4.344 -5.797 1.00 0.00 H new ATOM 0 HA THR A 32 6.204 3.004 -4.116 1.00 0.00 H new ATOM 0 HB THR A 32 7.680 1.067 -4.557 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.281 1.805 -6.424 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.371 0.985 -7.010 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.928 1.586 -6.157 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.002 2.726 -7.001 1.00 0.00 H new ATOM 546 N GLY A 33 9.270 3.219 -2.876 1.00 0.00 N ATOM 547 CA GLY A 33 10.014 3.160 -1.631 1.00 0.00 C ATOM 548 C GLY A 33 9.576 4.223 -0.643 1.00 0.00 C ATOM 549 O GLY A 33 9.599 4.002 0.568 1.00 0.00 O ATOM 0 H GLY A 33 9.834 3.418 -3.703 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.886 2.175 -1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.077 3.279 -1.841 1.00 0.00 H new ATOM 553 N ILE A 34 9.177 5.381 -1.160 1.00 0.00 N ATOM 554 CA ILE A 34 8.733 6.482 -0.315 1.00 0.00 C ATOM 555 C ILE A 34 7.357 6.200 0.279 1.00 0.00 C ATOM 556 O ILE A 34 7.143 6.367 1.481 1.00 0.00 O ATOM 557 CB ILE A 34 8.678 7.806 -1.101 1.00 0.00 C ATOM 558 CG1 ILE A 34 9.984 8.022 -1.870 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.413 8.971 -0.158 1.00 0.00 C ATOM 560 CD1 ILE A 34 10.008 9.306 -2.671 1.00 0.00 C ATOM 0 H ILE A 34 9.152 5.580 -2.160 1.00 0.00 H new ATOM 0 HA ILE A 34 9.461 6.575 0.491 1.00 0.00 H new ATOM 0 HB ILE A 34 7.860 7.752 -1.819 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.815 8.028 -1.165 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.143 7.180 -2.544 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.377 9.899 -0.728 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.460 8.819 0.349 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.212 9.030 0.581 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.963 9.393 -3.190 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.198 9.295 -3.401 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.880 10.156 -2.000 1.00 0.00 H new ATOM 572 N LEU A 35 6.427 5.772 -0.568 1.00 0.00 N ATOM 573 CA LEU A 35 5.071 5.468 -0.124 1.00 0.00 C ATOM 574 C LEU A 35 5.077 4.374 0.939 1.00 0.00 C ATOM 575 O LEU A 35 4.283 4.405 1.880 1.00 0.00 O ATOM 576 CB LEU A 35 4.208 5.034 -1.311 1.00 0.00 C ATOM 577 CG LEU A 35 2.768 4.657 -0.959 1.00 0.00 C ATOM 578 CD1 LEU A 35 1.991 5.883 -0.508 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.085 3.999 -2.149 1.00 0.00 C ATOM 0 H LEU A 35 6.587 5.628 -1.565 1.00 0.00 H new ATOM 0 HA LEU A 35 4.649 6.373 0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.188 5.843 -2.041 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.684 4.180 -1.794 1.00 0.00 H new ATOM 0 HG LEU A 35 2.789 3.943 -0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.969 5.596 -0.262 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.469 6.313 0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.977 6.621 -1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.061 3.737 -1.882 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.074 4.691 -2.991 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.629 3.097 -2.428 1.00 0.00 H new ATOM 591 N ALA A 36 5.978 3.409 0.784 1.00 0.00 N ATOM 592 CA ALA A 36 6.087 2.306 1.730 1.00 0.00 C ATOM 593 C ALA A 36 6.486 2.805 3.114 1.00 0.00 C ATOM 594 O ALA A 36 5.843 2.477 4.111 1.00 0.00 O ATOM 595 CB ALA A 36 7.092 1.279 1.227 1.00 0.00 C ATOM 0 H ALA A 36 6.643 3.369 0.012 1.00 0.00 H new ATOM 0 HA ALA A 36 5.109 1.833 1.813 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.164 0.460 1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.764 0.891 0.263 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.068 1.750 1.115 1.00 0.00 H new ATOM 601 N SER A 37 7.551 3.597 3.169 1.00 0.00 N ATOM 602 CA SER A 37 8.036 4.141 4.432 1.00 0.00 C ATOM 603 C SER A 37 7.008 5.082 5.053 1.00 0.00 C ATOM 604 O SER A 37 6.901 5.181 6.275 1.00 0.00 O ATOM 605 CB SER A 37 9.359 4.881 4.219 1.00 0.00 C ATOM 606 OG SER A 37 10.298 4.062 3.545 1.00 0.00 O ATOM 0 H SER A 37 8.095 3.877 2.353 1.00 0.00 H new ATOM 0 HA SER A 37 8.199 3.309 5.117 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.183 5.789 3.642 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.766 5.190 5.182 1.00 0.00 H new ATOM 0 HG SER A 37 10.091 4.047 2.587 1.00 0.00 H new ATOM 612 N ASP A 38 6.255 5.771 4.203 1.00 0.00 N ATOM 613 CA ASP A 38 5.236 6.705 4.668 1.00 0.00 C ATOM 614 C ASP A 38 4.020 5.960 5.210 1.00 0.00 C ATOM 615 O ASP A 38 3.527 6.266 6.296 1.00 0.00 O ATOM 616 CB ASP A 38 4.812 7.638 3.532 1.00 0.00 C ATOM 617 CG ASP A 38 5.626 8.916 3.500 1.00 0.00 C ATOM 618 OD1 ASP A 38 5.847 9.508 4.578 1.00 0.00 O ATOM 619 OD2 ASP A 38 6.043 9.327 2.397 1.00 0.00 O ATOM 0 H ASP A 38 6.331 5.700 3.188 1.00 0.00 H new ATOM 0 HA ASP A 38 5.665 7.298 5.475 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.919 7.118 2.580 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.756 7.885 3.644 1.00 0.00 H new ATOM 624 N LEU A 39 3.541 4.982 4.447 1.00 0.00 N ATOM 625 CA LEU A 39 2.380 4.196 4.850 1.00 0.00 C ATOM 626 C LEU A 39 2.630 3.494 6.182 1.00 0.00 C ATOM 627 O LEU A 39 1.733 3.394 7.019 1.00 0.00 O ATOM 628 CB LEU A 39 2.036 3.167 3.772 1.00 0.00 C ATOM 629 CG LEU A 39 0.539 2.935 3.553 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.149 4.233 3.159 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.315 1.867 2.493 1.00 0.00 C ATOM 0 H LEU A 39 3.939 4.715 3.547 1.00 0.00 H new ATOM 0 HA LEU A 39 1.538 4.877 4.974 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.480 3.488 2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.501 2.217 4.036 1.00 0.00 H new ATOM 0 HG LEU A 39 0.103 2.586 4.489 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.213 4.049 3.007 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.017 4.970 3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.289 4.611 2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.755 1.715 2.350 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.765 2.187 1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.774 0.933 2.815 1.00 0.00 H new ATOM 643 N GLN A 40 3.852 3.007 6.372 1.00 0.00 N ATOM 644 CA GLN A 40 4.215 2.315 7.603 1.00 0.00 C ATOM 645 C GLN A 40 4.376 3.300 8.756 1.00 0.00 C ATOM 646 O GLN A 40 4.031 2.996 9.898 1.00 0.00 O ATOM 647 CB GLN A 40 5.510 1.523 7.407 1.00 0.00 C ATOM 648 CG GLN A 40 6.722 2.397 7.129 1.00 0.00 C ATOM 649 CD GLN A 40 8.009 1.600 7.052 1.00 0.00 C ATOM 650 OE1 GLN A 40 8.890 1.735 7.901 1.00 0.00 O ATOM 651 NE2 GLN A 40 8.125 0.759 6.028 1.00 0.00 N ATOM 0 H GLN A 40 4.607 3.079 5.690 1.00 0.00 H new ATOM 0 HA GLN A 40 3.410 1.624 7.851 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.700 0.926 8.299 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.378 0.826 6.580 1.00 0.00 H new ATOM 0 HG2 GLN A 40 6.573 2.931 6.191 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.811 3.149 7.913 1.00 0.00 H new ATOM 0 HE21 GLN A 40 7.370 0.678 5.347 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.969 0.195 5.924 1.00 0.00 H new ATOM 660 N ARG A 41 4.903 4.481 8.450 1.00 0.00 N ATOM 661 CA ARG A 41 5.109 5.510 9.462 1.00 0.00 C ATOM 662 C ARG A 41 3.781 5.954 10.068 1.00 0.00 C ATOM 663 O ARG A 41 3.642 6.039 11.289 1.00 0.00 O ATOM 664 CB ARG A 41 5.838 6.712 8.855 1.00 0.00 C ATOM 665 CG ARG A 41 7.327 6.738 9.160 1.00 0.00 C ATOM 666 CD ARG A 41 8.106 7.450 8.068 1.00 0.00 C ATOM 667 NE ARG A 41 9.410 7.913 8.538 1.00 0.00 N ATOM 668 CZ ARG A 41 10.432 7.101 8.807 1.00 0.00 C ATOM 669 NH1 ARG A 41 10.305 5.790 8.652 1.00 0.00 N ATOM 670 NH2 ARG A 41 11.582 7.604 9.233 1.00 0.00 N ATOM 0 H ARG A 41 5.195 4.749 7.510 1.00 0.00 H new ATOM 0 HA ARG A 41 5.723 5.086 10.257 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.697 6.704 7.774 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.383 7.629 9.229 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.495 7.238 10.114 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.696 5.718 9.265 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.244 6.776 7.223 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.528 8.301 7.706 1.00 0.00 H new ATOM 0 HE ARG A 41 9.546 8.916 8.668 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.422 5.398 8.325 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.091 5.173 8.859 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.684 8.612 9.355 1.00 0.00 H new ATOM 0 HH22 ARG A 41 12.365 6.983 9.439 1.00 0.00 H new ATOM 684 N LEU A 42 2.809 6.239 9.209 1.00 0.00 N ATOM 685 CA LEU A 42 1.493 6.676 9.663 1.00 0.00 C ATOM 686 C LEU A 42 0.735 5.529 10.326 1.00 0.00 C ATOM 687 O LEU A 42 -0.051 5.745 11.249 1.00 0.00 O ATOM 688 CB LEU A 42 0.680 7.240 8.494 1.00 0.00 C ATOM 689 CG LEU A 42 0.606 6.345 7.254 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.694 5.558 7.240 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.737 7.178 5.987 1.00 0.00 C ATOM 0 H LEU A 42 2.907 6.176 8.196 1.00 0.00 H new ATOM 0 HA LEU A 42 1.638 7.464 10.402 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.335 7.437 8.840 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.109 8.199 8.204 1.00 0.00 H new ATOM 0 HG LEU A 42 1.435 5.639 7.291 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.728 4.928 6.351 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.750 4.932 8.131 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.537 6.249 7.228 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.682 6.526 5.115 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.072 7.907 5.946 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.695 7.698 5.991 1.00 0.00 H new ATOM 929 N ARG A 56 7.827 -3.433 1.979 1.00 0.00 N ATOM 930 CA ARG A 56 8.351 -2.589 0.911 1.00 0.00 C ATOM 931 C ARG A 56 7.924 -3.116 -0.455 1.00 0.00 C ATOM 932 O ARG A 56 7.529 -2.348 -1.332 1.00 0.00 O ATOM 933 CB ARG A 56 9.878 -2.522 0.989 1.00 0.00 C ATOM 934 CG ARG A 56 10.390 -1.506 1.997 1.00 0.00 C ATOM 935 CD ARG A 56 10.329 -0.090 1.445 1.00 0.00 C ATOM 936 NE ARG A 56 11.656 0.513 1.341 1.00 0.00 N ATOM 937 CZ ARG A 56 12.312 1.044 2.371 1.00 0.00 C ATOM 938 NH1 ARG A 56 11.769 1.047 3.582 1.00 0.00 N ATOM 939 NH2 ARG A 56 13.515 1.572 2.189 1.00 0.00 N ATOM 0 HA ARG A 56 7.943 -1.586 1.039 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.264 -3.507 1.250 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.274 -2.276 0.004 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.797 -1.567 2.909 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.418 -1.748 2.268 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.859 -0.104 0.462 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.701 0.524 2.090 1.00 0.00 H new ATOM 0 HE ARG A 56 12.106 0.528 0.426 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.845 0.641 3.727 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.276 1.455 4.367 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.937 1.571 1.260 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.018 1.979 2.978 1.00 0.00 H new ATOM 953 N ILE A 57 8.006 -4.431 -0.627 1.00 0.00 N ATOM 954 CA ILE A 57 7.627 -5.061 -1.885 1.00 0.00 C ATOM 955 C ILE A 57 6.138 -4.876 -2.165 1.00 0.00 C ATOM 956 O ILE A 57 5.736 -4.620 -3.299 1.00 0.00 O ATOM 957 CB ILE A 57 7.958 -6.567 -1.882 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.426 -6.788 -1.508 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.654 -7.184 -3.238 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.687 -8.123 -0.846 1.00 0.00 C ATOM 0 H ILE A 57 8.331 -5.080 0.089 1.00 0.00 H new ATOM 0 HA ILE A 57 8.204 -4.573 -2.671 1.00 0.00 H new ATOM 0 HB ILE A 57 7.333 -7.057 -1.136 1.00 0.00 H new ATOM 0 HG12 ILE A 57 10.037 -6.712 -2.407 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.746 -5.990 -0.837 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.894 -8.247 -3.216 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.596 -7.056 -3.467 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.254 -6.692 -4.004 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.747 -8.211 -0.609 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.103 -8.194 0.072 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.399 -8.927 -1.523 1.00 0.00 H new ATOM 972 N GLN A 58 5.325 -5.008 -1.122 1.00 0.00 N ATOM 973 CA GLN A 58 3.881 -4.855 -1.256 1.00 0.00 C ATOM 974 C GLN A 58 3.527 -3.457 -1.754 1.00 0.00 C ATOM 975 O GLN A 58 2.711 -3.298 -2.662 1.00 0.00 O ATOM 976 CB GLN A 58 3.191 -5.121 0.083 1.00 0.00 C ATOM 977 CG GLN A 58 2.828 -6.582 0.300 1.00 0.00 C ATOM 978 CD GLN A 58 3.315 -7.112 1.635 1.00 0.00 C ATOM 979 OE1 GLN A 58 3.422 -6.368 2.610 1.00 0.00 O ATOM 980 NE2 GLN A 58 3.611 -8.406 1.685 1.00 0.00 N ATOM 0 H GLN A 58 5.641 -5.220 -0.176 1.00 0.00 H new ATOM 0 HA GLN A 58 3.530 -5.583 -1.988 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.845 -4.794 0.891 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.285 -4.517 0.142 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.746 -6.696 0.241 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.256 -7.182 -0.503 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.507 -8.985 0.852 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.942 -8.820 2.556 1.00 0.00 H new ATOM 989 N VAL A 59 4.147 -2.447 -1.154 1.00 0.00 N ATOM 990 CA VAL A 59 3.900 -1.062 -1.536 1.00 0.00 C ATOM 991 C VAL A 59 4.402 -0.786 -2.950 1.00 0.00 C ATOM 992 O VAL A 59 3.819 0.015 -3.681 1.00 0.00 O ATOM 993 CB VAL A 59 4.576 -0.080 -0.560 1.00 0.00 C ATOM 994 CG1 VAL A 59 4.185 1.354 -0.885 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.220 -0.424 0.879 1.00 0.00 C ATOM 0 H VAL A 59 4.825 -2.562 -0.401 1.00 0.00 H new ATOM 0 HA VAL A 59 2.821 -0.910 -1.500 1.00 0.00 H new ATOM 0 HB VAL A 59 5.656 -0.172 -0.674 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.673 2.032 -0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.498 1.595 -1.901 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.104 1.464 -0.803 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.707 0.281 1.553 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.140 -0.365 1.011 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.558 -1.435 1.106 1.00 0.00 H new ATOM 1005 N GLU A 60 5.484 -1.458 -3.331 1.00 0.00 N ATOM 1006 CA GLU A 60 6.063 -1.288 -4.658 1.00 0.00 C ATOM 1007 C GLU A 60 5.119 -1.815 -5.733 1.00 0.00 C ATOM 1008 O GLU A 60 4.888 -1.157 -6.748 1.00 0.00 O ATOM 1009 CB GLU A 60 7.409 -2.008 -4.746 1.00 0.00 C ATOM 1010 CG GLU A 60 8.534 -1.286 -4.023 1.00 0.00 C ATOM 1011 CD GLU A 60 9.531 -0.654 -4.977 1.00 0.00 C ATOM 1012 OE1 GLU A 60 9.174 -0.448 -6.156 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.666 -0.367 -4.545 1.00 0.00 O ATOM 0 H GLU A 60 5.977 -2.126 -2.739 1.00 0.00 H new ATOM 0 HA GLU A 60 6.218 -0.222 -4.827 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.304 -3.009 -4.328 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.680 -2.127 -5.795 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.111 -0.513 -3.381 1.00 0.00 H new ATOM 0 HG3 GLU A 60 9.054 -1.990 -3.374 1.00 0.00 H new ATOM 1020 N LYS A 61 4.577 -3.006 -5.504 1.00 0.00 N ATOM 1021 CA LYS A 61 3.656 -3.622 -6.453 1.00 0.00 C ATOM 1022 C LYS A 61 2.287 -2.954 -6.393 1.00 0.00 C ATOM 1023 O LYS A 61 1.592 -2.845 -7.404 1.00 0.00 O ATOM 1024 CB LYS A 61 3.520 -5.119 -6.167 1.00 0.00 C ATOM 1025 CG LYS A 61 4.551 -5.972 -6.888 1.00 0.00 C ATOM 1026 CD LYS A 61 5.965 -5.601 -6.477 1.00 0.00 C ATOM 1027 CE LYS A 61 7.000 -6.402 -7.251 1.00 0.00 C ATOM 1028 NZ LYS A 61 7.084 -7.809 -6.772 1.00 0.00 N ATOM 0 H LYS A 61 4.759 -3.564 -4.670 1.00 0.00 H new ATOM 0 HA LYS A 61 4.063 -3.487 -7.455 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.610 -5.285 -5.093 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.522 -5.447 -6.458 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.372 -7.025 -6.669 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.439 -5.847 -7.965 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.127 -4.536 -6.646 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.092 -5.777 -5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.747 -6.394 -8.311 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.976 -5.926 -7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.020 -8.199 -7.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.944 -7.834 -5.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.347 -8.378 -7.236 1.00 0.00 H new ATOM 1042 N VAL A 62 1.905 -2.505 -5.201 1.00 0.00 N ATOM 1043 CA VAL A 62 0.621 -1.846 -5.008 1.00 0.00 C ATOM 1044 C VAL A 62 0.616 -0.459 -5.649 1.00 0.00 C ATOM 1045 O VAL A 62 -0.418 0.017 -6.111 1.00 0.00 O ATOM 1046 CB VAL A 62 0.263 -1.735 -3.508 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.821 -0.690 -3.277 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.178 -3.090 -2.972 1.00 0.00 C ATOM 0 H VAL A 62 2.468 -2.586 -4.355 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.135 -2.461 -5.496 1.00 0.00 H new ATOM 0 HB VAL A 62 1.154 -1.416 -2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.052 -0.634 -2.213 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.469 0.282 -3.623 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.719 -0.969 -3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.428 -2.999 -1.915 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.054 -3.432 -3.524 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.631 -3.810 -3.093 1.00 0.00 H new ATOM 1058 N PHE A 63 1.776 0.185 -5.671 1.00 0.00 N ATOM 1059 CA PHE A 63 1.893 1.514 -6.259 1.00 0.00 C ATOM 1060 C PHE A 63 1.736 1.449 -7.776 1.00 0.00 C ATOM 1061 O PHE A 63 1.107 2.314 -8.384 1.00 0.00 O ATOM 1062 CB PHE A 63 3.242 2.138 -5.897 1.00 0.00 C ATOM 1063 CG PHE A 63 3.396 3.555 -6.371 1.00 0.00 C ATOM 1064 CD1 PHE A 63 3.911 3.827 -7.628 1.00 0.00 C ATOM 1065 CD2 PHE A 63 3.027 4.615 -5.559 1.00 0.00 C ATOM 1066 CE1 PHE A 63 4.055 5.129 -8.067 1.00 0.00 C ATOM 1067 CE2 PHE A 63 3.168 5.920 -5.992 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.682 6.178 -7.248 1.00 0.00 C ATOM 0 H PHE A 63 2.645 -0.189 -5.291 1.00 0.00 H new ATOM 0 HA PHE A 63 1.095 2.138 -5.855 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.367 2.110 -4.815 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.040 1.532 -6.326 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.203 3.011 -8.273 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.624 4.419 -4.576 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.459 5.327 -9.049 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.877 6.737 -5.349 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.792 7.197 -7.589 1.00 0.00 H new ATOM 1078 N SER A 64 2.316 0.416 -8.378 1.00 0.00 N ATOM 1079 CA SER A 64 2.243 0.231 -9.823 1.00 0.00 C ATOM 1080 C SER A 64 0.862 -0.260 -10.250 1.00 0.00 C ATOM 1081 O SER A 64 0.369 0.096 -11.320 1.00 0.00 O ATOM 1082 CB SER A 64 3.312 -0.761 -10.283 1.00 0.00 C ATOM 1083 OG SER A 64 3.452 -0.743 -11.693 1.00 0.00 O ATOM 0 H SER A 64 2.842 -0.307 -7.887 1.00 0.00 H new ATOM 0 HA SER A 64 2.421 1.198 -10.293 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.266 -0.515 -9.817 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.046 -1.765 -9.954 1.00 0.00 H new ATOM 0 HG SER A 64 4.142 -1.385 -11.961 1.00 0.00 H new ATOM 1089 N ILE A 65 0.251 -1.095 -9.414 1.00 0.00 N ATOM 1090 CA ILE A 65 -1.064 -1.653 -9.713 1.00 0.00 C ATOM 1091 C ILE A 65 -2.175 -0.617 -9.550 1.00 0.00 C ATOM 1092 O ILE A 65 -3.093 -0.549 -10.364 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.366 -2.882 -8.825 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.504 -3.707 -9.425 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.706 -2.458 -7.403 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.595 -5.109 -8.861 1.00 0.00 C ATOM 0 H ILE A 65 0.646 -1.400 -8.524 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.039 -1.966 -10.757 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.470 -3.501 -8.787 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.448 -3.191 -9.249 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.369 -3.766 -10.505 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.914 -3.342 -6.800 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.864 -1.916 -6.974 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.584 -1.813 -7.416 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.424 -5.637 -9.331 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.665 -5.642 -9.060 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.761 -5.058 -7.785 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.092 0.186 -8.493 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.102 1.211 -8.240 1.00 0.00 C ATOM 1110 C ILE A 66 -3.212 2.181 -9.412 1.00 0.00 C ATOM 1111 O ILE A 66 -4.296 2.671 -9.725 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.795 2.012 -6.960 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.418 2.668 -7.059 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.878 1.111 -5.736 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -1.056 3.499 -5.848 1.00 0.00 C ATOM 0 H ILE A 66 -1.342 0.148 -7.802 1.00 0.00 H new ATOM 0 HA ILE A 66 -4.048 0.686 -8.112 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.541 2.799 -6.855 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.664 1.893 -7.196 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.389 3.301 -7.946 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.658 1.693 -4.841 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.881 0.692 -5.660 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.154 0.302 -5.830 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.066 3.934 -5.988 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.788 4.296 -5.722 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.052 2.866 -4.960 1.00 0.00 H new ATOM 1127 N SER A 67 -2.085 2.461 -10.052 1.00 0.00 N ATOM 1128 CA SER A 67 -2.060 3.380 -11.184 1.00 0.00 C ATOM 1129 C SER A 67 -2.640 2.730 -12.438 1.00 0.00 C ATOM 1130 O SER A 67 -3.458 3.328 -13.137 1.00 0.00 O ATOM 1131 CB SER A 67 -0.629 3.846 -11.455 1.00 0.00 C ATOM 1132 OG SER A 67 -0.595 4.825 -12.479 1.00 0.00 O ATOM 0 H SER A 67 -1.177 2.066 -9.808 1.00 0.00 H new ATOM 0 HA SER A 67 -2.678 4.241 -10.929 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.198 4.256 -10.542 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.014 2.993 -11.743 1.00 0.00 H new ATOM 0 HG SER A 67 0.331 5.107 -12.631 1.00 0.00 H new ATOM 1138 N SER A 68 -2.203 1.510 -12.726 1.00 0.00 N ATOM 1139 CA SER A 68 -2.668 0.788 -13.905 1.00 0.00 C ATOM 1140 C SER A 68 -4.092 0.264 -13.729 1.00 0.00 C ATOM 1141 O SER A 68 -4.889 0.286 -14.668 1.00 0.00 O ATOM 1142 CB SER A 68 -1.726 -0.377 -14.214 1.00 0.00 C ATOM 1143 OG SER A 68 -2.310 -1.274 -15.143 1.00 0.00 O ATOM 0 H SER A 68 -1.527 0.999 -12.159 1.00 0.00 H new ATOM 0 HA SER A 68 -2.671 1.491 -14.738 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.788 0.007 -14.615 1.00 0.00 H new ATOM 0 HB3 SER A 68 -1.486 -0.908 -13.293 1.00 0.00 H new ATOM 0 HG SER A 68 -1.687 -2.008 -15.325 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.404 -0.225 -12.533 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.727 -0.774 -12.254 1.00 0.00 C ATOM 1151 C GLU A 69 -6.779 0.321 -12.097 1.00 0.00 C ATOM 1152 O GLU A 69 -7.846 0.257 -12.708 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.684 -1.634 -10.990 1.00 0.00 C ATOM 1154 CG GLU A 69 -6.658 -2.800 -11.014 1.00 0.00 C ATOM 1155 CD GLU A 69 -8.096 -2.364 -10.814 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -8.318 -1.355 -10.110 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -9.001 -3.029 -11.361 1.00 0.00 O ATOM 0 H GLU A 69 -3.760 -0.252 -11.742 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.011 -1.389 -13.108 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.673 -2.019 -10.857 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.903 -1.006 -10.126 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -6.570 -3.322 -11.967 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -6.386 -3.511 -10.234 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.483 1.321 -11.273 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.419 2.416 -11.040 1.00 0.00 C ATOM 1166 C LYS A 70 -7.257 3.514 -12.087 1.00 0.00 C ATOM 1167 O LYS A 70 -8.237 3.971 -12.676 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.230 2.991 -9.635 1.00 0.00 C ATOM 1169 CG LYS A 70 -8.408 2.731 -8.711 1.00 0.00 C ATOM 1170 CD LYS A 70 -8.433 1.287 -8.235 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.884 1.186 -6.787 1.00 0.00 C ATOM 1172 NZ LYS A 70 -10.284 1.662 -6.606 1.00 0.00 N ATOM 0 H LYS A 70 -5.606 1.396 -10.757 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.429 2.016 -11.124 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.330 2.562 -9.193 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.067 4.066 -9.710 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -8.352 3.398 -7.851 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -9.338 2.960 -9.232 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -9.104 0.706 -8.868 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.439 0.851 -8.339 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.807 0.151 -6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -8.216 1.774 -6.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.588 1.483 -5.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.332 2.682 -6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.911 1.154 -7.262 1.00 0.00 H new ATOM 1186 N GLU A 71 -6.017 3.938 -12.311 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.732 4.987 -13.286 1.00 0.00 C ATOM 1188 C GLU A 71 -6.414 6.293 -12.896 1.00 0.00 C ATOM 1189 O GLU A 71 -7.513 6.594 -13.360 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.188 4.557 -14.682 1.00 0.00 C ATOM 1191 CG GLU A 71 -5.403 3.383 -15.246 1.00 0.00 C ATOM 1192 CD GLU A 71 -5.735 3.104 -16.699 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -5.111 3.728 -17.581 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -6.621 2.260 -16.954 1.00 0.00 O ATOM 0 H GLU A 71 -5.194 3.572 -11.832 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.654 5.150 -13.299 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.245 4.292 -14.644 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -6.096 5.404 -15.362 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -4.336 3.586 -15.153 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -5.611 2.493 -14.652 1.00 0.00 H new