USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=10 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 180:sc= 0 USER MOD Set 1.2: A 24 ASN : amide:sc= -0.658 K(o=-0.66,f=0) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -144:sc= -0.197 (180deg=-0.756) USER MOD Set 2.2: A 15 GLN : amide:sc= -0.0624 K(o=-0.26,f=-1.2) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.0099) USER MOD Single : A 20 TYR OH : rot -72:sc= -1.54! USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.122 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.51 K(o=-1.5,f=-0.88) USER MOD Single : A 58 GLN : amide:sc= -0.0709 X(o=-0.071,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot -85:sc= 0.357 USER MOD Single : A 67 SER OG : rot -85:sc= 0.97 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.0215) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.898 -6.583 0.313 1.00 0.00 N ATOM 164 CA ARG A 11 -5.712 -5.674 -0.485 1.00 0.00 C ATOM 165 C ARG A 11 -5.800 -4.298 0.169 1.00 0.00 C ATOM 166 O ARG A 11 -5.916 -3.281 -0.516 1.00 0.00 O ATOM 167 CB ARG A 11 -7.117 -6.249 -0.676 1.00 0.00 C ATOM 168 CG ARG A 11 -7.966 -5.465 -1.664 1.00 0.00 C ATOM 169 CD ARG A 11 -8.842 -4.444 -0.955 1.00 0.00 C ATOM 170 NE ARG A 11 -9.705 -5.065 0.047 1.00 0.00 N ATOM 171 CZ ARG A 11 -10.430 -4.379 0.929 1.00 0.00 C ATOM 172 NH1 ARG A 11 -10.399 -3.053 0.934 1.00 0.00 N ATOM 173 NH2 ARG A 11 -11.188 -5.022 1.806 1.00 0.00 N ATOM 0 HA ARG A 11 -5.234 -5.562 -1.458 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.035 -7.280 -1.019 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.625 -6.273 0.288 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.319 -4.957 -2.379 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.593 -6.152 -2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.211 -3.695 -0.476 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.456 -3.921 -1.689 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.755 -6.083 0.073 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.818 -2.554 0.260 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.956 -2.532 1.612 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.216 -6.042 1.805 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.743 -4.497 2.482 1.00 0.00 H new ATOM 187 N LYS A 12 -5.743 -4.271 1.497 1.00 0.00 N ATOM 188 CA LYS A 12 -5.817 -3.018 2.241 1.00 0.00 C ATOM 189 C LYS A 12 -4.737 -2.045 1.776 1.00 0.00 C ATOM 190 O LYS A 12 -4.951 -0.834 1.742 1.00 0.00 O ATOM 191 CB LYS A 12 -5.669 -3.279 3.741 1.00 0.00 C ATOM 192 CG LYS A 12 -6.979 -3.622 4.431 1.00 0.00 C ATOM 193 CD LYS A 12 -6.743 -4.378 5.731 1.00 0.00 C ATOM 194 CE LYS A 12 -7.560 -3.794 6.874 1.00 0.00 C ATOM 195 NZ LYS A 12 -6.737 -2.928 7.761 1.00 0.00 N ATOM 0 H LYS A 12 -5.646 -5.102 2.080 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.793 -2.571 2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.964 -4.097 3.891 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.239 -2.396 4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.534 -2.707 4.637 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.595 -4.225 3.765 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.004 -5.427 5.595 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.684 -4.344 5.985 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.389 -3.214 6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.995 -4.604 7.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.331 -2.550 8.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.961 -3.487 8.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.343 -2.140 7.208 1.00 0.00 H new ATOM 209 N LEU A 13 -3.577 -2.586 1.417 1.00 0.00 N ATOM 210 CA LEU A 13 -2.463 -1.768 0.952 1.00 0.00 C ATOM 211 C LEU A 13 -2.871 -0.927 -0.253 1.00 0.00 C ATOM 212 O LEU A 13 -2.527 0.252 -0.345 1.00 0.00 O ATOM 213 CB LEU A 13 -1.269 -2.654 0.589 1.00 0.00 C ATOM 214 CG LEU A 13 0.104 -2.050 0.895 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.238 -0.676 0.259 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.325 -1.970 2.398 1.00 0.00 C ATOM 0 H LEU A 13 -3.384 -3.587 1.439 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.176 -1.096 1.761 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.361 -3.599 1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.318 -2.885 -0.475 1.00 0.00 H new ATOM 0 HG LEU A 13 0.869 -2.698 0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.221 -0.263 0.488 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.124 -0.762 -0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.534 -0.015 0.654 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.306 -1.538 2.599 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.446 -1.343 2.846 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.274 -2.971 2.827 1.00 0.00 H new ATOM 228 N LYS A 14 -3.605 -1.540 -1.175 1.00 0.00 N ATOM 229 CA LYS A 14 -4.060 -0.846 -2.374 1.00 0.00 C ATOM 230 C LYS A 14 -5.196 0.117 -2.047 1.00 0.00 C ATOM 231 O LYS A 14 -5.144 1.295 -2.398 1.00 0.00 O ATOM 232 CB LYS A 14 -4.517 -1.854 -3.432 1.00 0.00 C ATOM 233 CG LYS A 14 -4.684 -1.248 -4.816 1.00 0.00 C ATOM 234 CD LYS A 14 -5.814 -1.911 -5.586 1.00 0.00 C ATOM 235 CE LYS A 14 -7.135 -1.191 -5.369 1.00 0.00 C ATOM 236 NZ LYS A 14 -7.796 -1.610 -4.102 1.00 0.00 N ATOM 0 H LYS A 14 -3.897 -2.515 -1.115 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.223 -0.271 -2.770 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.792 -2.666 -3.485 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.465 -2.292 -3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.883 -0.180 -4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.753 -1.352 -5.374 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.574 -1.921 -6.649 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.909 -2.950 -5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.963 -0.115 -5.350 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.800 -1.392 -6.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.827 -1.633 -4.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.462 -2.557 -3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.562 -0.933 -3.348 1.00 0.00 H new ATOM 250 N GLN A 15 -6.224 -0.393 -1.375 1.00 0.00 N ATOM 251 CA GLN A 15 -7.378 0.419 -1.000 1.00 0.00 C ATOM 252 C GLN A 15 -6.958 1.619 -0.157 1.00 0.00 C ATOM 253 O GLN A 15 -7.369 2.749 -0.420 1.00 0.00 O ATOM 254 CB GLN A 15 -8.394 -0.427 -0.231 1.00 0.00 C ATOM 255 CG GLN A 15 -9.755 0.236 -0.091 1.00 0.00 C ATOM 256 CD GLN A 15 -10.784 -0.337 -1.046 1.00 0.00 C ATOM 257 OE1 GLN A 15 -10.438 -0.887 -2.091 1.00 0.00 O ATOM 258 NE2 GLN A 15 -12.056 -0.209 -0.691 1.00 0.00 N ATOM 0 H GLN A 15 -6.282 -1.367 -1.078 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.838 0.789 -1.916 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.516 -1.384 -0.738 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.999 -0.641 0.762 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.109 0.117 0.933 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.654 1.306 -0.271 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.297 0.255 0.185 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.793 -0.574 -1.294 1.00 0.00 H new ATOM 267 N ARG A 16 -6.140 1.368 0.859 1.00 0.00 N ATOM 268 CA ARG A 16 -5.669 2.431 1.738 1.00 0.00 C ATOM 269 C ARG A 16 -4.806 3.426 0.968 1.00 0.00 C ATOM 270 O ARG A 16 -4.915 4.638 1.160 1.00 0.00 O ATOM 271 CB ARG A 16 -4.878 1.844 2.909 1.00 0.00 C ATOM 272 CG ARG A 16 -4.931 2.695 4.169 1.00 0.00 C ATOM 273 CD ARG A 16 -6.364 2.964 4.603 1.00 0.00 C ATOM 274 NE ARG A 16 -7.191 1.761 4.537 1.00 0.00 N ATOM 275 CZ ARG A 16 -7.184 0.804 5.463 1.00 0.00 C ATOM 276 NH1 ARG A 16 -6.394 0.904 6.525 1.00 0.00 N ATOM 277 NH2 ARG A 16 -7.967 -0.257 5.325 1.00 0.00 N ATOM 0 H ARG A 16 -5.790 0.439 1.094 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.539 2.959 2.130 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.265 0.850 3.136 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.838 1.720 2.608 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.396 2.190 4.973 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.420 3.641 3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.368 3.351 5.622 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.796 3.737 3.967 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.810 1.648 3.734 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.788 1.717 6.635 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.393 0.168 7.231 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.574 -0.340 4.510 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.962 -0.990 6.034 1.00 0.00 H new ATOM 291 N VAL A 17 -3.949 2.907 0.096 1.00 0.00 N ATOM 292 CA VAL A 17 -3.068 3.750 -0.701 1.00 0.00 C ATOM 293 C VAL A 17 -3.871 4.620 -1.667 1.00 0.00 C ATOM 294 O VAL A 17 -3.700 5.837 -1.702 1.00 0.00 O ATOM 295 CB VAL A 17 -2.041 2.900 -1.487 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.487 3.662 -2.684 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.911 2.456 -0.572 1.00 0.00 C ATOM 0 H VAL A 17 -3.846 1.907 -0.076 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.526 4.399 -0.013 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.558 2.018 -1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.769 3.036 -3.213 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.303 3.926 -3.357 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.992 4.570 -2.340 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.197 1.859 -1.139 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.408 3.332 -0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.317 1.858 0.244 1.00 0.00 H new ATOM 307 N ILE A 18 -4.746 3.995 -2.449 1.00 0.00 N ATOM 308 CA ILE A 18 -5.563 4.730 -3.411 1.00 0.00 C ATOM 309 C ILE A 18 -6.352 5.843 -2.727 1.00 0.00 C ATOM 310 O ILE A 18 -6.545 6.918 -3.293 1.00 0.00 O ATOM 311 CB ILE A 18 -6.538 3.802 -4.165 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.526 3.150 -3.197 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.769 2.741 -4.940 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.640 2.397 -3.890 1.00 0.00 C ATOM 0 H ILE A 18 -4.908 2.988 -2.437 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.874 5.169 -4.133 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.106 4.405 -4.873 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.985 2.464 -2.545 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.960 3.920 -2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.471 2.094 -5.466 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.110 3.224 -5.661 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.175 2.144 -4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.303 1.960 -3.143 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.205 3.083 -4.521 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.215 1.604 -4.506 1.00 0.00 H new ATOM 326 N GLN A 19 -6.800 5.578 -1.505 1.00 0.00 N ATOM 327 CA GLN A 19 -7.563 6.559 -0.744 1.00 0.00 C ATOM 328 C GLN A 19 -6.662 7.693 -0.261 1.00 0.00 C ATOM 329 O GLN A 19 -7.100 8.835 -0.130 1.00 0.00 O ATOM 330 CB GLN A 19 -8.245 5.891 0.451 1.00 0.00 C ATOM 331 CG GLN A 19 -9.469 5.072 0.073 1.00 0.00 C ATOM 332 CD GLN A 19 -10.713 5.498 0.828 1.00 0.00 C ATOM 333 OE1 GLN A 19 -10.746 5.469 2.059 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.745 5.894 0.093 1.00 0.00 N ATOM 0 H GLN A 19 -6.648 4.693 -1.021 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.325 6.978 -1.401 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.526 5.244 0.954 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.539 6.659 1.167 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.648 5.167 -0.998 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.272 4.018 0.271 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.673 5.902 -0.924 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.610 6.190 0.546 1.00 0.00 H new ATOM 343 N TYR A 20 -5.400 7.365 0.006 1.00 0.00 N ATOM 344 CA TYR A 20 -4.438 8.354 0.481 1.00 0.00 C ATOM 345 C TYR A 20 -3.981 9.273 -0.649 1.00 0.00 C ATOM 346 O TYR A 20 -3.811 10.476 -0.449 1.00 0.00 O ATOM 347 CB TYR A 20 -3.229 7.657 1.108 1.00 0.00 C ATOM 348 CG TYR A 20 -3.311 7.540 2.615 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.729 8.613 3.392 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.971 6.356 3.258 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.807 8.511 4.767 1.00 0.00 C ATOM 352 CE2 TYR A 20 -3.047 6.246 4.635 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.464 7.326 5.383 1.00 0.00 C ATOM 354 OH TYR A 20 -3.541 7.221 6.754 1.00 0.00 O ATOM 0 H TYR A 20 -5.021 6.424 -0.098 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.933 8.965 1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.133 6.660 0.679 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.326 8.207 0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.998 9.543 2.913 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.642 5.509 2.674 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.135 9.355 5.356 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.781 5.319 5.121 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.818 7.741 7.163 1.00 0.00 H new ATOM 364 N LEU A 21 -3.780 8.705 -1.834 1.00 0.00 N ATOM 365 CA LEU A 21 -3.340 9.486 -2.986 1.00 0.00 C ATOM 366 C LEU A 21 -4.473 10.359 -3.517 1.00 0.00 C ATOM 367 O LEU A 21 -4.305 11.563 -3.710 1.00 0.00 O ATOM 368 CB LEU A 21 -2.827 8.570 -4.104 1.00 0.00 C ATOM 369 CG LEU A 21 -2.040 7.339 -3.640 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.449 6.111 -4.439 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.542 7.579 -3.768 1.00 0.00 C ATOM 0 H LEU A 21 -3.914 7.711 -2.022 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.525 10.130 -2.655 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.680 8.233 -4.694 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.192 9.157 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.272 7.162 -2.590 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.880 5.247 -4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.513 5.923 -4.298 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.247 6.281 -5.497 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.002 6.693 -3.434 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.294 7.784 -4.809 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.256 8.432 -3.153 1.00 0.00 H new ATOM 383 N SER A 22 -5.627 9.742 -3.753 1.00 0.00 N ATOM 384 CA SER A 22 -6.788 10.462 -4.263 1.00 0.00 C ATOM 385 C SER A 22 -7.195 11.585 -3.315 1.00 0.00 C ATOM 386 O SER A 22 -7.430 12.715 -3.742 1.00 0.00 O ATOM 387 CB SER A 22 -7.961 9.501 -4.467 1.00 0.00 C ATOM 388 OG SER A 22 -8.744 9.879 -5.586 1.00 0.00 O ATOM 0 H SER A 22 -5.783 8.746 -3.599 1.00 0.00 H new ATOM 0 HA SER A 22 -6.516 10.903 -5.222 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.584 8.488 -4.609 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.583 9.487 -3.572 1.00 0.00 H new ATOM 0 HG SER A 22 -9.485 9.248 -5.695 1.00 0.00 H new ATOM 394 N SER A 23 -7.276 11.266 -2.028 1.00 0.00 N ATOM 395 CA SER A 23 -7.654 12.249 -1.021 1.00 0.00 C ATOM 396 C SER A 23 -6.670 13.414 -1.000 1.00 0.00 C ATOM 397 O SER A 23 -7.058 14.563 -0.786 1.00 0.00 O ATOM 398 CB SER A 23 -7.718 11.595 0.361 1.00 0.00 C ATOM 399 OG SER A 23 -8.308 12.466 1.311 1.00 0.00 O ATOM 0 H SER A 23 -7.085 10.335 -1.658 1.00 0.00 H new ATOM 0 HA SER A 23 -8.640 12.635 -1.279 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.294 10.671 0.303 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.713 11.325 0.686 1.00 0.00 H new ATOM 0 HG SER A 23 -8.338 12.024 2.185 1.00 0.00 H new ATOM 405 N ASN A 24 -5.396 13.110 -1.223 1.00 0.00 N ATOM 406 CA ASN A 24 -4.357 14.133 -1.229 1.00 0.00 C ATOM 407 C ASN A 24 -3.034 13.562 -1.729 1.00 0.00 C ATOM 408 O ASN A 24 -2.870 12.346 -1.829 1.00 0.00 O ATOM 409 CB ASN A 24 -4.176 14.713 0.175 1.00 0.00 C ATOM 410 CG ASN A 24 -3.959 13.638 1.221 1.00 0.00 C ATOM 411 OD1 ASN A 24 -2.823 13.325 1.580 1.00 0.00 O ATOM 412 ND2 ASN A 24 -5.049 13.065 1.716 1.00 0.00 N ATOM 0 H ASN A 24 -5.058 12.164 -1.402 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.669 14.928 -1.907 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.325 15.395 0.177 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.056 15.300 0.439 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.965 12.334 2.423 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.971 13.355 1.390 1.00 0.00 H new ATOM 419 N ARG A 25 -2.094 14.447 -2.043 1.00 0.00 N ATOM 420 CA ARG A 25 -0.785 14.031 -2.532 1.00 0.00 C ATOM 421 C ARG A 25 0.031 13.385 -1.418 1.00 0.00 C ATOM 422 O ARG A 25 0.674 12.354 -1.621 1.00 0.00 O ATOM 423 CB ARG A 25 -0.028 15.229 -3.107 1.00 0.00 C ATOM 424 CG ARG A 25 -0.788 15.960 -4.202 1.00 0.00 C ATOM 425 CD ARG A 25 -0.248 15.619 -5.581 1.00 0.00 C ATOM 426 NE ARG A 25 -0.979 16.308 -6.642 1.00 0.00 N ATOM 427 CZ ARG A 25 -0.781 16.092 -7.939 1.00 0.00 C ATOM 428 NH1 ARG A 25 0.124 15.208 -8.341 1.00 0.00 N ATOM 429 NH2 ARG A 25 -1.490 16.762 -8.838 1.00 0.00 N ATOM 0 H ARG A 25 -2.214 15.457 -1.968 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.936 13.294 -3.321 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.194 15.929 -2.301 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.927 14.887 -3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.845 15.698 -4.149 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.718 17.035 -4.039 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.807 15.888 -5.634 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.310 14.542 -5.738 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.683 16.995 -6.372 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.672 14.690 -7.654 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.272 15.046 -9.337 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.187 17.442 -8.534 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.339 16.597 -9.833 1.00 0.00 H new ATOM 520 N ASP A 31 6.505 7.498 -3.795 1.00 0.00 N ATOM 521 CA ASP A 31 7.068 6.418 -4.595 1.00 0.00 C ATOM 522 C ASP A 31 6.827 5.069 -3.925 1.00 0.00 C ATOM 523 O ASP A 31 6.278 5.001 -2.826 1.00 0.00 O ATOM 524 CB ASP A 31 8.567 6.637 -4.805 1.00 0.00 C ATOM 525 CG ASP A 31 8.869 7.370 -6.097 1.00 0.00 C ATOM 526 OD1 ASP A 31 8.807 6.734 -7.170 1.00 0.00 O ATOM 527 OD2 ASP A 31 9.167 8.582 -6.037 1.00 0.00 O ATOM 0 HA ASP A 31 6.571 6.418 -5.565 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.969 7.205 -3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.075 5.673 -4.810 1.00 0.00 H new ATOM 532 N THR A 32 7.241 3.997 -4.593 1.00 0.00 N ATOM 533 CA THR A 32 7.068 2.651 -4.058 1.00 0.00 C ATOM 534 C THR A 32 7.738 2.514 -2.693 1.00 0.00 C ATOM 535 O THR A 32 7.079 2.224 -1.693 1.00 0.00 O ATOM 536 CB THR A 32 7.643 1.619 -5.027 1.00 0.00 C ATOM 537 OG1 THR A 32 9.009 1.883 -5.290 1.00 0.00 O ATOM 538 CG2 THR A 32 6.919 1.577 -6.356 1.00 0.00 C ATOM 0 H THR A 32 7.698 4.034 -5.504 1.00 0.00 H new ATOM 0 HA THR A 32 6.000 2.471 -3.936 1.00 0.00 H new ATOM 0 HB THR A 32 7.516 0.656 -4.532 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.359 1.210 -5.911 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.378 0.824 -6.996 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.871 1.325 -6.192 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.986 2.552 -6.838 1.00 0.00 H new ATOM 546 N GLY A 33 9.049 2.726 -2.660 1.00 0.00 N ATOM 547 CA GLY A 33 9.786 2.621 -1.413 1.00 0.00 C ATOM 548 C GLY A 33 9.378 3.675 -0.403 1.00 0.00 C ATOM 549 O GLY A 33 9.220 3.382 0.782 1.00 0.00 O ATOM 0 H GLY A 33 9.615 2.969 -3.473 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.627 1.632 -0.984 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.853 2.713 -1.617 1.00 0.00 H new ATOM 553 N ILE A 34 9.208 4.907 -0.873 1.00 0.00 N ATOM 554 CA ILE A 34 8.818 6.010 -0.003 1.00 0.00 C ATOM 555 C ILE A 34 7.424 5.787 0.577 1.00 0.00 C ATOM 556 O ILE A 34 7.205 5.959 1.776 1.00 0.00 O ATOM 557 CB ILE A 34 8.847 7.354 -0.757 1.00 0.00 C ATOM 558 CG1 ILE A 34 10.223 7.580 -1.388 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.493 8.503 0.176 1.00 0.00 C ATOM 560 CD1 ILE A 34 10.239 8.686 -2.420 1.00 0.00 C ATOM 0 H ILE A 34 9.334 5.166 -1.851 1.00 0.00 H new ATOM 0 HA ILE A 34 9.542 6.045 0.811 1.00 0.00 H new ATOM 0 HB ILE A 34 8.101 7.319 -1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.940 7.817 -0.602 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.557 6.653 -1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.520 9.442 -0.377 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.493 8.348 0.581 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.213 8.543 0.994 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.245 8.791 -2.825 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.547 8.442 -3.226 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.936 9.623 -1.953 1.00 0.00 H new ATOM 572 N LEU A 35 6.482 5.404 -0.281 1.00 0.00 N ATOM 573 CA LEU A 35 5.110 5.157 0.151 1.00 0.00 C ATOM 574 C LEU A 35 5.068 4.086 1.235 1.00 0.00 C ATOM 575 O LEU A 35 4.316 4.198 2.204 1.00 0.00 O ATOM 576 CB LEU A 35 4.242 4.734 -1.035 1.00 0.00 C ATOM 577 CG LEU A 35 2.754 4.564 -0.724 1.00 0.00 C ATOM 578 CD1 LEU A 35 2.152 5.881 -0.256 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.011 4.042 -1.944 1.00 0.00 C ATOM 0 H LEU A 35 6.644 5.258 -1.278 1.00 0.00 H new ATOM 0 HA LEU A 35 4.715 6.085 0.564 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.349 5.476 -1.826 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.625 3.792 -1.427 1.00 0.00 H new ATOM 0 HG LEU A 35 2.652 3.835 0.080 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.093 5.740 -0.040 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.665 6.216 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.266 6.631 -1.038 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.954 3.927 -1.705 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.122 4.748 -2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.424 3.076 -2.236 1.00 0.00 H new ATOM 591 N ALA A 36 5.882 3.048 1.067 1.00 0.00 N ATOM 592 CA ALA A 36 5.940 1.959 2.034 1.00 0.00 C ATOM 593 C ALA A 36 6.295 2.478 3.423 1.00 0.00 C ATOM 594 O ALA A 36 5.653 2.124 4.412 1.00 0.00 O ATOM 595 CB ALA A 36 6.949 0.911 1.588 1.00 0.00 C ATOM 0 H ALA A 36 6.510 2.939 0.271 1.00 0.00 H new ATOM 0 HA ALA A 36 4.953 1.499 2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.982 0.103 2.319 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.653 0.511 0.618 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.936 1.367 1.506 1.00 0.00 H new ATOM 601 N SER A 37 7.319 3.323 3.491 1.00 0.00 N ATOM 602 CA SER A 37 7.757 3.893 4.759 1.00 0.00 C ATOM 603 C SER A 37 6.709 4.852 5.315 1.00 0.00 C ATOM 604 O SER A 37 6.547 4.972 6.529 1.00 0.00 O ATOM 605 CB SER A 37 9.090 4.624 4.580 1.00 0.00 C ATOM 606 OG SER A 37 10.183 3.765 4.855 1.00 0.00 O ATOM 0 H SER A 37 7.861 3.628 2.682 1.00 0.00 H new ATOM 0 HA SER A 37 7.890 3.077 5.469 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.167 5.001 3.560 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.127 5.488 5.243 1.00 0.00 H new ATOM 0 HG SER A 37 11.023 4.255 4.732 1.00 0.00 H new ATOM 612 N ASP A 38 6.001 5.531 4.419 1.00 0.00 N ATOM 613 CA ASP A 38 4.968 6.479 4.820 1.00 0.00 C ATOM 614 C ASP A 38 3.726 5.750 5.323 1.00 0.00 C ATOM 615 O ASP A 38 3.159 6.110 6.355 1.00 0.00 O ATOM 616 CB ASP A 38 4.601 7.391 3.648 1.00 0.00 C ATOM 617 CG ASP A 38 5.328 8.722 3.701 1.00 0.00 C ATOM 618 OD1 ASP A 38 6.576 8.719 3.666 1.00 0.00 O ATOM 619 OD2 ASP A 38 4.648 9.766 3.778 1.00 0.00 O ATOM 0 H ASP A 38 6.124 5.443 3.410 1.00 0.00 H new ATOM 0 HA ASP A 38 5.363 7.087 5.634 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.839 6.887 2.711 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.525 7.567 3.651 1.00 0.00 H new ATOM 624 N LEU A 39 3.309 4.725 4.588 1.00 0.00 N ATOM 625 CA LEU A 39 2.134 3.946 4.962 1.00 0.00 C ATOM 626 C LEU A 39 2.321 3.305 6.334 1.00 0.00 C ATOM 627 O LEU A 39 1.393 3.259 7.140 1.00 0.00 O ATOM 628 CB LEU A 39 1.857 2.865 3.914 1.00 0.00 C ATOM 629 CG LEU A 39 0.378 2.566 3.664 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.378 3.844 3.329 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.224 1.546 2.547 1.00 0.00 C ATOM 0 H LEU A 39 3.766 4.414 3.731 1.00 0.00 H new ATOM 0 HA LEU A 39 1.281 4.622 5.010 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.314 3.168 2.972 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.350 1.944 4.226 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.047 2.146 4.576 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.428 3.610 3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.295 4.544 4.160 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.047 4.294 2.432 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.834 1.344 2.382 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.666 1.940 1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.730 0.622 2.826 1.00 0.00 H new ATOM 643 N GLN A 40 3.530 2.815 6.593 1.00 0.00 N ATOM 644 CA GLN A 40 3.840 2.179 7.869 1.00 0.00 C ATOM 645 C GLN A 40 3.969 3.220 8.977 1.00 0.00 C ATOM 646 O GLN A 40 3.557 2.987 10.113 1.00 0.00 O ATOM 647 CB GLN A 40 5.134 1.371 7.760 1.00 0.00 C ATOM 648 CG GLN A 40 6.360 2.221 7.475 1.00 0.00 C ATOM 649 CD GLN A 40 7.644 1.416 7.485 1.00 0.00 C ATOM 650 OE1 GLN A 40 8.285 1.259 8.525 1.00 0.00 O ATOM 651 NE2 GLN A 40 8.028 0.900 6.324 1.00 0.00 N ATOM 0 H GLN A 40 4.310 2.846 5.937 1.00 0.00 H new ATOM 0 HA GLN A 40 3.020 1.506 8.120 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.290 0.824 8.690 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.024 0.630 6.968 1.00 0.00 H new ATOM 0 HG2 GLN A 40 6.245 2.703 6.504 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.428 3.015 8.219 1.00 0.00 H new ATOM 0 HE21 GLN A 40 7.467 1.055 5.487 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.884 0.349 6.269 1.00 0.00 H new ATOM 660 N ARG A 41 4.547 4.368 8.637 1.00 0.00 N ATOM 661 CA ARG A 41 4.733 5.446 9.601 1.00 0.00 C ATOM 662 C ARG A 41 3.396 5.899 10.178 1.00 0.00 C ATOM 663 O ARG A 41 3.248 6.036 11.393 1.00 0.00 O ATOM 664 CB ARG A 41 5.443 6.630 8.941 1.00 0.00 C ATOM 665 CG ARG A 41 5.726 7.780 9.895 1.00 0.00 C ATOM 666 CD ARG A 41 6.793 8.714 9.345 1.00 0.00 C ATOM 667 NE ARG A 41 6.243 10.017 8.976 1.00 0.00 N ATOM 668 CZ ARG A 41 5.621 10.261 7.824 1.00 0.00 C ATOM 669 NH1 ARG A 41 5.465 9.297 6.926 1.00 0.00 N ATOM 670 NH2 ARG A 41 5.153 11.476 7.570 1.00 0.00 N ATOM 0 H ARG A 41 4.895 4.575 7.701 1.00 0.00 H new ATOM 0 HA ARG A 41 5.350 5.068 10.416 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.384 6.285 8.512 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.831 6.996 8.116 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.808 8.340 10.073 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.049 7.384 10.858 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.576 8.849 10.091 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.260 8.257 8.472 1.00 0.00 H new ATOM 0 HE ARG A 41 6.341 10.785 9.640 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.823 8.361 7.116 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.987 9.492 6.046 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.270 12.221 8.256 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.676 11.665 6.688 1.00 0.00 H new ATOM 684 N LEU A 42 2.426 6.129 9.301 1.00 0.00 N ATOM 685 CA LEU A 42 1.101 6.565 9.724 1.00 0.00 C ATOM 686 C LEU A 42 0.342 5.424 10.395 1.00 0.00 C ATOM 687 O LEU A 42 -0.434 5.645 11.324 1.00 0.00 O ATOM 688 CB LEU A 42 0.305 7.096 8.529 1.00 0.00 C ATOM 689 CG LEU A 42 0.200 6.140 7.339 1.00 0.00 C ATOM 690 CD1 LEU A 42 -1.073 5.314 7.429 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.244 6.915 6.029 1.00 0.00 C ATOM 0 H LEU A 42 2.532 6.021 8.292 1.00 0.00 H new ATOM 0 HA LEU A 42 1.226 7.369 10.449 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.702 7.344 8.865 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.766 8.024 8.190 1.00 0.00 H new ATOM 0 HG LEU A 42 1.052 5.460 7.366 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.131 4.640 6.574 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.065 4.732 8.350 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.938 5.977 7.427 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.168 6.220 5.193 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.589 7.618 5.994 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.184 7.463 5.962 1.00 0.00 H new ATOM 929 N ARG A 56 7.846 -3.635 1.653 1.00 0.00 N ATOM 930 CA ARG A 56 8.228 -2.835 0.496 1.00 0.00 C ATOM 931 C ARG A 56 7.749 -3.486 -0.796 1.00 0.00 C ATOM 932 O ARG A 56 7.246 -2.812 -1.695 1.00 0.00 O ATOM 933 CB ARG A 56 9.745 -2.649 0.455 1.00 0.00 C ATOM 934 CG ARG A 56 10.240 -1.496 1.312 1.00 0.00 C ATOM 935 CD ARG A 56 11.390 -0.758 0.645 1.00 0.00 C ATOM 936 NE ARG A 56 11.594 0.570 1.218 1.00 0.00 N ATOM 937 CZ ARG A 56 12.698 1.293 1.040 1.00 0.00 C ATOM 938 NH1 ARG A 56 13.698 0.821 0.307 1.00 0.00 N ATOM 939 NH2 ARG A 56 12.802 2.492 1.597 1.00 0.00 N ATOM 0 HA ARG A 56 7.753 -1.858 0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.225 -3.570 0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.055 -2.483 -0.577 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.420 -0.802 1.498 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.563 -1.875 2.282 1.00 0.00 H new ATOM 0 HD2 ARG A 56 12.304 -1.342 0.749 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.191 -0.665 -0.423 1.00 0.00 H new ATOM 0 HE ARG A 56 10.847 0.967 1.788 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.624 -0.101 -0.124 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.541 1.380 0.174 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.036 2.860 2.162 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.648 3.046 1.461 1.00 0.00 H new ATOM 953 N ILE A 57 7.908 -4.803 -0.882 1.00 0.00 N ATOM 954 CA ILE A 57 7.490 -5.546 -2.064 1.00 0.00 C ATOM 955 C ILE A 57 5.992 -5.391 -2.307 1.00 0.00 C ATOM 956 O ILE A 57 5.558 -5.155 -3.434 1.00 0.00 O ATOM 957 CB ILE A 57 7.833 -7.044 -1.939 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.319 -7.225 -1.629 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.459 -7.786 -3.214 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.620 -8.456 -0.803 1.00 0.00 C ATOM 0 H ILE A 57 8.323 -5.377 -0.148 1.00 0.00 H new ATOM 0 HA ILE A 57 8.036 -5.130 -2.911 1.00 0.00 H new ATOM 0 HB ILE A 57 7.254 -7.464 -1.116 1.00 0.00 H new ATOM 0 HG12 ILE A 57 9.873 -7.282 -2.566 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.681 -6.344 -1.098 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.708 -8.842 -3.107 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.389 -7.682 -3.395 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.011 -7.366 -4.055 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.693 -8.519 -0.622 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.095 -8.392 0.150 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.290 -9.345 -1.341 1.00 0.00 H new ATOM 972 N GLN A 58 5.206 -5.523 -1.243 1.00 0.00 N ATOM 973 CA GLN A 58 3.756 -5.392 -1.346 1.00 0.00 C ATOM 974 C GLN A 58 3.375 -4.002 -1.844 1.00 0.00 C ATOM 975 O GLN A 58 2.541 -3.858 -2.738 1.00 0.00 O ATOM 976 CB GLN A 58 3.100 -5.661 0.010 1.00 0.00 C ATOM 977 CG GLN A 58 3.060 -7.133 0.385 1.00 0.00 C ATOM 978 CD GLN A 58 3.799 -7.427 1.677 1.00 0.00 C ATOM 979 OE1 GLN A 58 4.699 -8.267 1.713 1.00 0.00 O ATOM 980 NE2 GLN A 58 3.421 -6.736 2.744 1.00 0.00 N ATOM 0 H GLN A 58 5.547 -5.720 -0.302 1.00 0.00 H new ATOM 0 HA GLN A 58 3.397 -6.129 -2.065 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.641 -5.113 0.781 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.082 -5.270 -0.004 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.022 -7.451 0.484 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.498 -7.721 -0.421 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.670 -6.050 2.668 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.881 -6.891 3.641 1.00 0.00 H new ATOM 989 N VAL A 59 3.996 -2.981 -1.261 1.00 0.00 N ATOM 990 CA VAL A 59 3.725 -1.603 -1.647 1.00 0.00 C ATOM 991 C VAL A 59 4.224 -1.331 -3.062 1.00 0.00 C ATOM 992 O VAL A 59 3.600 -0.587 -3.819 1.00 0.00 O ATOM 993 CB VAL A 59 4.388 -0.604 -0.679 1.00 0.00 C ATOM 994 CG1 VAL A 59 3.970 0.820 -1.007 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.044 -0.949 0.764 1.00 0.00 C ATOM 0 H VAL A 59 4.690 -3.083 -0.520 1.00 0.00 H new ATOM 0 HA VAL A 59 2.644 -1.466 -1.607 1.00 0.00 H new ATOM 0 HB VAL A 59 5.469 -0.676 -0.799 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.449 1.509 -0.312 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.273 1.063 -2.025 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.887 0.911 -0.919 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.521 -0.233 1.433 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.963 -0.909 0.900 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.401 -1.953 0.993 1.00 0.00 H new ATOM 1005 N GLU A 60 5.350 -1.942 -3.414 1.00 0.00 N ATOM 1006 CA GLU A 60 5.931 -1.769 -4.740 1.00 0.00 C ATOM 1007 C GLU A 60 4.959 -2.241 -5.816 1.00 0.00 C ATOM 1008 O GLU A 60 4.748 -1.558 -6.818 1.00 0.00 O ATOM 1009 CB GLU A 60 7.247 -2.541 -4.850 1.00 0.00 C ATOM 1010 CG GLU A 60 8.461 -1.738 -4.410 1.00 0.00 C ATOM 1011 CD GLU A 60 9.699 -2.597 -4.245 1.00 0.00 C ATOM 1012 OE1 GLU A 60 9.565 -3.748 -3.777 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.803 -2.121 -4.585 1.00 0.00 O ATOM 0 H GLU A 60 5.878 -2.561 -2.800 1.00 0.00 H new ATOM 0 HA GLU A 60 6.131 -0.708 -4.890 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.180 -3.445 -4.244 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.387 -2.859 -5.883 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.660 -0.957 -5.143 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.240 -1.240 -3.466 1.00 0.00 H new ATOM 1020 N LYS A 61 4.366 -3.411 -5.599 1.00 0.00 N ATOM 1021 CA LYS A 61 3.412 -3.971 -6.546 1.00 0.00 C ATOM 1022 C LYS A 61 2.085 -3.220 -6.477 1.00 0.00 C ATOM 1023 O LYS A 61 1.401 -3.052 -7.487 1.00 0.00 O ATOM 1024 CB LYS A 61 3.189 -5.459 -6.263 1.00 0.00 C ATOM 1025 CG LYS A 61 3.989 -6.377 -7.172 1.00 0.00 C ATOM 1026 CD LYS A 61 5.485 -6.140 -7.029 1.00 0.00 C ATOM 1027 CE LYS A 61 6.166 -7.277 -6.281 1.00 0.00 C ATOM 1028 NZ LYS A 61 7.259 -7.892 -7.083 1.00 0.00 N ATOM 0 H LYS A 61 4.530 -3.989 -4.775 1.00 0.00 H new ATOM 0 HA LYS A 61 3.822 -3.862 -7.550 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.454 -5.667 -5.226 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.129 -5.686 -6.373 1.00 0.00 H new ATOM 0 HG2 LYS A 61 3.760 -7.416 -6.934 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.691 -6.214 -8.208 1.00 0.00 H new ATOM 0 HD2 LYS A 61 5.933 -6.035 -8.017 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.656 -5.202 -6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.572 -6.902 -5.341 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.428 -8.039 -6.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.698 -8.662 -6.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.868 -8.273 -7.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.976 -7.171 -7.303 1.00 0.00 H new ATOM 1042 N VAL A 62 1.732 -2.768 -5.278 1.00 0.00 N ATOM 1043 CA VAL A 62 0.492 -2.031 -5.075 1.00 0.00 C ATOM 1044 C VAL A 62 0.593 -0.628 -5.670 1.00 0.00 C ATOM 1045 O VAL A 62 -0.399 -0.069 -6.136 1.00 0.00 O ATOM 1046 CB VAL A 62 0.131 -1.939 -3.575 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.850 -0.804 -3.312 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.439 -3.263 -3.090 1.00 0.00 C ATOM 0 H VAL A 62 2.288 -2.900 -4.433 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.300 -2.578 -5.586 1.00 0.00 H new ATOM 0 HB VAL A 62 1.043 -1.724 -3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.085 -0.765 -2.248 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.404 0.141 -3.620 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.765 -0.975 -3.879 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.689 -3.186 -2.032 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.337 -3.503 -3.659 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.301 -4.051 -3.231 1.00 0.00 H new ATOM 1058 N PHE A 63 1.793 -0.065 -5.649 1.00 0.00 N ATOM 1059 CA PHE A 63 2.015 1.268 -6.191 1.00 0.00 C ATOM 1060 C PHE A 63 1.926 1.252 -7.714 1.00 0.00 C ATOM 1061 O PHE A 63 1.383 2.172 -8.326 1.00 0.00 O ATOM 1062 CB PHE A 63 3.379 1.802 -5.749 1.00 0.00 C ATOM 1063 CG PHE A 63 3.636 3.220 -6.172 1.00 0.00 C ATOM 1064 CD1 PHE A 63 3.219 4.280 -5.380 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.293 3.495 -7.360 1.00 0.00 C ATOM 1066 CE1 PHE A 63 3.455 5.585 -5.766 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.531 4.798 -7.752 1.00 0.00 C ATOM 1068 CZ PHE A 63 4.112 5.845 -6.953 1.00 0.00 C ATOM 0 H PHE A 63 2.626 -0.509 -5.263 1.00 0.00 H new ATOM 0 HA PHE A 63 1.237 1.927 -5.806 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.451 1.737 -4.663 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.160 1.162 -6.159 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.704 4.083 -4.451 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.623 2.681 -7.988 1.00 0.00 H new ATOM 0 HE1 PHE A 63 3.126 6.402 -5.140 1.00 0.00 H new ATOM 0 HE2 PHE A 63 5.044 4.998 -8.681 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.298 6.865 -7.256 1.00 0.00 H new ATOM 1078 N SER A 64 2.467 0.199 -8.319 1.00 0.00 N ATOM 1079 CA SER A 64 2.453 0.057 -9.770 1.00 0.00 C ATOM 1080 C SER A 64 1.067 -0.334 -10.276 1.00 0.00 C ATOM 1081 O SER A 64 0.669 0.049 -11.377 1.00 0.00 O ATOM 1082 CB SER A 64 3.479 -0.990 -10.208 1.00 0.00 C ATOM 1083 OG SER A 64 3.371 -2.168 -9.428 1.00 0.00 O ATOM 0 H SER A 64 2.921 -0.569 -7.825 1.00 0.00 H new ATOM 0 HA SER A 64 2.714 1.023 -10.202 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.330 -1.232 -11.260 1.00 0.00 H new ATOM 0 HB3 SER A 64 4.484 -0.579 -10.115 1.00 0.00 H new ATOM 0 HG SER A 64 3.887 -2.062 -8.602 1.00 0.00 H new ATOM 1089 N ILE A 65 0.342 -1.108 -9.475 1.00 0.00 N ATOM 1090 CA ILE A 65 -0.990 -1.563 -9.854 1.00 0.00 C ATOM 1091 C ILE A 65 -2.029 -0.452 -9.710 1.00 0.00 C ATOM 1092 O ILE A 65 -2.890 -0.286 -10.571 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.421 -2.792 -9.022 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.593 -3.506 -9.696 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.783 -2.390 -7.600 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.836 -4.902 -9.164 1.00 0.00 C ATOM 0 H ILE A 65 0.655 -1.433 -8.560 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.937 -1.850 -10.904 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.578 -3.481 -8.970 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.497 -2.912 -9.561 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.406 -3.562 -10.768 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.083 -3.274 -7.037 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.919 -1.930 -7.121 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.607 -1.677 -7.622 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.682 -5.349 -9.687 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.947 -5.512 -9.324 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -3.055 -4.852 -8.097 1.00 0.00 H new ATOM 1108 N ILE A 66 -1.945 0.303 -8.621 1.00 0.00 N ATOM 1109 CA ILE A 66 -2.884 1.393 -8.378 1.00 0.00 C ATOM 1110 C ILE A 66 -2.851 2.415 -9.510 1.00 0.00 C ATOM 1111 O ILE A 66 -3.873 3.005 -9.857 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.589 2.117 -7.050 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.159 2.662 -7.046 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.810 1.181 -5.871 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -0.796 3.390 -5.772 1.00 0.00 C ATOM 0 H ILE A 66 -1.239 0.182 -7.894 1.00 0.00 H new ATOM 0 HA ILE A 66 -3.874 0.939 -8.324 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.277 2.956 -6.953 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.463 1.836 -7.194 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.034 3.340 -7.891 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.597 1.710 -4.942 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.846 0.841 -5.866 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.146 0.321 -5.960 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.231 3.749 -5.838 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.468 4.236 -5.632 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -0.888 2.710 -4.925 1.00 0.00 H new ATOM 1127 N SER A 67 -1.670 2.626 -10.077 1.00 0.00 N ATOM 1128 CA SER A 67 -1.505 3.585 -11.163 1.00 0.00 C ATOM 1129 C SER A 67 -2.129 3.073 -12.459 1.00 0.00 C ATOM 1130 O SER A 67 -2.897 3.781 -13.108 1.00 0.00 O ATOM 1131 CB SER A 67 -0.021 3.885 -11.384 1.00 0.00 C ATOM 1132 OG SER A 67 0.787 2.792 -10.981 1.00 0.00 O ATOM 0 H SER A 67 -0.812 2.146 -9.803 1.00 0.00 H new ATOM 0 HA SER A 67 -2.020 4.502 -10.877 1.00 0.00 H new ATOM 0 HB2 SER A 67 0.156 4.103 -12.437 1.00 0.00 H new ATOM 0 HB3 SER A 67 0.261 4.776 -10.822 1.00 0.00 H new ATOM 0 HG SER A 67 0.960 2.851 -10.018 1.00 0.00 H new ATOM 1138 N SER A 68 -1.786 1.847 -12.834 1.00 0.00 N ATOM 1139 CA SER A 68 -2.307 1.251 -14.060 1.00 0.00 C ATOM 1140 C SER A 68 -3.768 0.837 -13.907 1.00 0.00 C ATOM 1141 O SER A 68 -4.580 1.045 -14.808 1.00 0.00 O ATOM 1142 CB SER A 68 -1.462 0.037 -14.453 1.00 0.00 C ATOM 1143 OG SER A 68 -1.209 0.020 -15.847 1.00 0.00 O ATOM 0 H SER A 68 -1.151 1.246 -12.309 1.00 0.00 H new ATOM 0 HA SER A 68 -2.252 2.005 -14.845 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.517 0.056 -13.909 1.00 0.00 H new ATOM 0 HB3 SER A 68 -1.978 -0.878 -14.163 1.00 0.00 H new ATOM 0 HG SER A 68 -0.666 -0.764 -16.071 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.094 0.236 -12.767 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.452 -0.223 -12.502 1.00 0.00 C ATOM 1151 C GLU A 69 -6.421 0.945 -12.329 1.00 0.00 C ATOM 1152 O GLU A 69 -7.495 0.965 -12.930 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.476 -1.106 -11.253 1.00 0.00 C ATOM 1154 CG GLU A 69 -6.608 -2.118 -11.248 1.00 0.00 C ATOM 1155 CD GLU A 69 -7.844 -1.607 -10.533 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -7.852 -1.613 -9.284 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -8.803 -1.201 -11.222 1.00 0.00 O ATOM 0 H GLU A 69 -3.434 0.055 -12.011 1.00 0.00 H new ATOM 0 HA GLU A 69 -5.777 -0.803 -13.366 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.526 -1.635 -11.173 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.563 -0.472 -10.371 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -6.867 -2.373 -12.276 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -6.268 -3.035 -10.768 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.045 1.911 -11.496 1.00 0.00 N ATOM 1165 CA LYS A 70 -6.896 3.071 -11.242 1.00 0.00 C ATOM 1166 C LYS A 70 -6.728 4.134 -12.324 1.00 0.00 C ATOM 1167 O LYS A 70 -7.702 4.754 -12.750 1.00 0.00 O ATOM 1168 CB LYS A 70 -6.584 3.670 -9.869 1.00 0.00 C ATOM 1169 CG LYS A 70 -6.382 2.628 -8.779 1.00 0.00 C ATOM 1170 CD LYS A 70 -7.674 1.887 -8.469 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.305 2.382 -7.179 1.00 0.00 C ATOM 1172 NZ LYS A 70 -9.791 2.433 -7.273 1.00 0.00 N ATOM 0 H LYS A 70 -5.161 1.915 -10.987 1.00 0.00 H new ATOM 0 HA LYS A 70 -7.932 2.731 -11.259 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -5.685 4.282 -9.945 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.398 4.334 -9.578 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.619 1.915 -9.092 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.013 3.113 -7.875 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.376 2.018 -9.292 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.472 0.819 -8.390 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.015 1.726 -6.358 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.921 3.375 -6.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.200 2.406 -6.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.079 3.312 -7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.133 1.616 -7.819 1.00 0.00 H new ATOM 1186 N GLU A 71 -5.490 4.346 -12.761 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.203 5.340 -13.791 1.00 0.00 C ATOM 1188 C GLU A 71 -5.462 6.750 -13.270 1.00 0.00 C ATOM 1189 O GLU A 71 -6.433 7.399 -13.659 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.050 5.079 -15.040 1.00 0.00 C ATOM 1191 CG GLU A 71 -6.024 3.630 -15.501 1.00 0.00 C ATOM 1192 CD GLU A 71 -5.127 3.418 -16.705 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -3.987 3.926 -16.693 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -5.567 2.743 -17.660 1.00 0.00 O ATOM 0 H GLU A 71 -4.671 3.844 -12.419 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.149 5.256 -14.056 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.081 5.368 -14.837 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -5.694 5.716 -15.850 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -5.682 2.998 -14.682 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -7.037 3.312 -15.747 1.00 0.00 H new