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 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= -0.358 K(o=-0.36,f=-1.6) USER MOD Single : A 19 GLN : amide:sc= -0.175 K(o=-0.17,f=-0.91) USER MOD Single : A 20 TYR OH : rot 153:sc= -4.29! USER MOD Single : A 22 SER OG : rot 85:sc= 0.743 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0273 X(o=-0.027,f=-0.48) USER MOD Single : A 32 THR OG1 : rot -159:sc= -0.24 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -4.18 K(o=-4.2,f=-6.9!) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 167:sc=-0.00434 (180deg=-0.0949) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= -0.421 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.0562) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -5.024 -6.618 0.013 1.00 0.00 N ATOM 164 CA ARG A 11 -5.877 -5.632 -0.641 1.00 0.00 C ATOM 165 C ARG A 11 -5.836 -4.300 0.101 1.00 0.00 C ATOM 166 O ARG A 11 -5.977 -3.237 -0.506 1.00 0.00 O ATOM 167 CB ARG A 11 -7.317 -6.142 -0.721 1.00 0.00 C ATOM 168 CG ARG A 11 -8.033 -5.737 -1.999 1.00 0.00 C ATOM 169 CD ARG A 11 -9.543 -5.751 -1.819 1.00 0.00 C ATOM 170 NE ARG A 11 -10.234 -5.116 -2.939 1.00 0.00 N ATOM 171 CZ ARG A 11 -10.430 -5.703 -4.117 1.00 0.00 C ATOM 172 NH1 ARG A 11 -9.985 -6.934 -4.337 1.00 0.00 N ATOM 173 NH2 ARG A 11 -11.071 -5.055 -5.082 1.00 0.00 N ATOM 0 HA ARG A 11 -5.500 -5.476 -1.652 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.314 -7.229 -0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.876 -5.764 0.135 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.710 -4.740 -2.298 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.755 -6.417 -2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.886 -6.781 -1.718 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.803 -5.236 -0.894 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.587 -4.168 -2.810 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.489 -7.436 -3.601 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.139 -7.378 -5.242 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.413 -4.108 -4.920 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.222 -5.504 -5.985 1.00 0.00 H new ATOM 187 N LYS A 12 -5.642 -4.363 1.415 1.00 0.00 N ATOM 188 CA LYS A 12 -5.584 -3.161 2.241 1.00 0.00 C ATOM 189 C LYS A 12 -4.531 -2.189 1.720 1.00 0.00 C ATOM 190 O LYS A 12 -4.756 -0.981 1.674 1.00 0.00 O ATOM 191 CB LYS A 12 -5.275 -3.527 3.691 1.00 0.00 C ATOM 192 CG LYS A 12 -3.908 -4.165 3.879 1.00 0.00 C ATOM 193 CD LYS A 12 -3.783 -4.828 5.240 1.00 0.00 C ATOM 194 CE LYS A 12 -2.641 -5.831 5.269 1.00 0.00 C ATOM 195 NZ LYS A 12 -2.263 -6.204 6.659 1.00 0.00 N ATOM 0 H LYS A 12 -5.522 -5.235 1.931 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.558 -2.675 2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.335 -2.628 4.305 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.040 -4.213 4.055 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.740 -4.905 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.133 -3.406 3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.619 -4.067 6.003 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.717 -5.332 5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.931 -6.726 4.719 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.775 -5.410 4.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.481 -6.889 6.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.962 -5.354 7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.081 -6.630 7.139 1.00 0.00 H new ATOM 209 N LEU A 13 -3.380 -2.725 1.333 1.00 0.00 N ATOM 210 CA LEU A 13 -2.291 -1.903 0.816 1.00 0.00 C ATOM 211 C LEU A 13 -2.752 -1.085 -0.386 1.00 0.00 C ATOM 212 O LEU A 13 -2.419 0.093 -0.512 1.00 0.00 O ATOM 213 CB LEU A 13 -1.101 -2.783 0.424 1.00 0.00 C ATOM 214 CG LEU A 13 0.273 -2.153 0.656 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.363 -0.799 -0.033 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.550 -2.014 2.145 1.00 0.00 C ATOM 0 H LEU A 13 -3.176 -3.724 1.367 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.981 -1.216 1.603 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.156 -3.715 0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.192 -3.042 -0.631 1.00 0.00 H new ATOM 0 HG LEU A 13 1.030 -2.808 0.225 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.348 -0.366 0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.208 -0.925 -1.105 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.403 -0.135 0.368 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.532 -1.564 2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.211 -1.380 2.599 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.528 -2.998 2.613 1.00 0.00 H new ATOM 228 N LYS A 14 -3.522 -1.718 -1.265 1.00 0.00 N ATOM 229 CA LYS A 14 -4.031 -1.047 -2.457 1.00 0.00 C ATOM 230 C LYS A 14 -5.171 -0.095 -2.105 1.00 0.00 C ATOM 231 O LYS A 14 -5.146 1.078 -2.473 1.00 0.00 O ATOM 232 CB LYS A 14 -4.514 -2.076 -3.480 1.00 0.00 C ATOM 233 CG LYS A 14 -4.664 -1.511 -4.884 1.00 0.00 C ATOM 234 CD LYS A 14 -5.675 -2.303 -5.698 1.00 0.00 C ATOM 235 CE LYS A 14 -7.087 -2.121 -5.164 1.00 0.00 C ATOM 236 NZ LYS A 14 -7.838 -3.407 -5.135 1.00 0.00 N ATOM 0 H LYS A 14 -3.807 -2.693 -1.175 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.216 -0.466 -2.889 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.811 -2.909 -3.505 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.473 -2.478 -3.154 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.978 -0.469 -4.826 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.698 -1.525 -5.388 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.635 -1.984 -6.739 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.411 -3.360 -5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.044 -1.703 -4.158 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.621 -1.402 -5.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.796 -3.241 -4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.901 -3.794 -6.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.342 -4.085 -4.521 1.00 0.00 H new ATOM 250 N GLN A 15 -6.167 -0.611 -1.391 1.00 0.00 N ATOM 251 CA GLN A 15 -7.321 0.189 -0.991 1.00 0.00 C ATOM 252 C GLN A 15 -6.896 1.364 -0.116 1.00 0.00 C ATOM 253 O GLN A 15 -7.379 2.483 -0.285 1.00 0.00 O ATOM 254 CB GLN A 15 -8.334 -0.679 -0.242 1.00 0.00 C ATOM 255 CG GLN A 15 -9.588 0.071 0.172 1.00 0.00 C ATOM 256 CD GLN A 15 -10.728 -0.111 -0.811 1.00 0.00 C ATOM 257 OE1 GLN A 15 -10.993 0.760 -1.640 1.00 0.00 O ATOM 258 NE2 GLN A 15 -11.409 -1.247 -0.723 1.00 0.00 N ATOM 0 H GLN A 15 -6.198 -1.581 -1.077 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.787 0.584 -1.894 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.616 -1.521 -0.874 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.858 -1.093 0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.904 -0.273 1.157 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.358 1.133 0.264 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.154 -1.941 -0.020 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.187 -1.426 -1.358 1.00 0.00 H new ATOM 267 N ARG A 16 -5.992 1.102 0.821 1.00 0.00 N ATOM 268 CA ARG A 16 -5.505 2.139 1.722 1.00 0.00 C ATOM 269 C ARG A 16 -4.707 3.190 0.958 1.00 0.00 C ATOM 270 O ARG A 16 -4.844 4.388 1.202 1.00 0.00 O ATOM 271 CB ARG A 16 -4.642 1.523 2.825 1.00 0.00 C ATOM 272 CG ARG A 16 -4.417 2.451 4.010 1.00 0.00 C ATOM 273 CD ARG A 16 -5.241 2.034 5.219 1.00 0.00 C ATOM 274 NE ARG A 16 -6.276 3.015 5.540 1.00 0.00 N ATOM 275 CZ ARG A 16 -7.467 3.061 4.946 1.00 0.00 C ATOM 276 NH1 ARG A 16 -7.778 2.188 3.996 1.00 0.00 N ATOM 277 NH2 ARG A 16 -8.350 3.983 5.302 1.00 0.00 N ATOM 0 H ARG A 16 -5.582 0.181 0.976 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.367 2.625 2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.116 0.606 3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.676 1.242 2.405 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.360 2.453 4.274 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.677 3.471 3.727 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.705 1.067 5.025 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.584 1.906 6.079 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.074 3.706 6.263 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.103 1.476 3.717 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.692 2.229 3.545 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.117 4.657 6.031 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.262 4.018 4.847 1.00 0.00 H new ATOM 291 N VAL A 17 -3.871 2.732 0.029 1.00 0.00 N ATOM 292 CA VAL A 17 -3.054 3.636 -0.770 1.00 0.00 C ATOM 293 C VAL A 17 -3.923 4.480 -1.699 1.00 0.00 C ATOM 294 O VAL A 17 -3.814 5.705 -1.716 1.00 0.00 O ATOM 295 CB VAL A 17 -2.004 2.856 -1.598 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.476 3.694 -2.757 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.857 2.407 -0.708 1.00 0.00 C ATOM 0 H VAL A 17 -3.743 1.743 -0.187 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.531 4.298 -0.080 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.494 1.977 -2.016 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.741 3.117 -3.318 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.302 3.967 -3.414 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.008 4.598 -2.368 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.127 1.860 -1.304 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.380 3.279 -0.261 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.240 1.759 0.080 1.00 0.00 H new ATOM 307 N ILE A 18 -4.784 3.824 -2.472 1.00 0.00 N ATOM 308 CA ILE A 18 -5.662 4.530 -3.400 1.00 0.00 C ATOM 309 C ILE A 18 -6.471 5.607 -2.683 1.00 0.00 C ATOM 310 O ILE A 18 -6.689 6.694 -3.218 1.00 0.00 O ATOM 311 CB ILE A 18 -6.624 3.564 -4.124 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.561 2.884 -3.123 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.840 2.526 -4.915 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.591 1.986 -3.774 1.00 0.00 C ATOM 0 H ILE A 18 -4.892 2.810 -2.475 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.018 5.001 -4.143 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.231 4.142 -4.821 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.967 2.295 -2.424 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.074 3.649 -2.540 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.533 1.853 -5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.217 3.027 -5.656 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.207 1.954 -4.237 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.220 1.537 -3.005 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.210 2.574 -4.452 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.086 1.199 -4.334 1.00 0.00 H new ATOM 326 N GLN A 19 -6.911 5.298 -1.468 1.00 0.00 N ATOM 327 CA GLN A 19 -7.691 6.240 -0.675 1.00 0.00 C ATOM 328 C GLN A 19 -6.813 7.376 -0.160 1.00 0.00 C ATOM 329 O GLN A 19 -7.278 8.503 0.017 1.00 0.00 O ATOM 330 CB GLN A 19 -8.354 5.520 0.501 1.00 0.00 C ATOM 331 CG GLN A 19 -9.597 4.738 0.113 1.00 0.00 C ATOM 332 CD GLN A 19 -10.702 4.848 1.145 1.00 0.00 C ATOM 333 OE1 GLN A 19 -10.889 5.897 1.761 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.440 3.761 1.340 1.00 0.00 N ATOM 0 H GLN A 19 -6.740 4.402 -1.011 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.464 6.664 -1.316 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.633 4.839 0.952 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.619 6.254 1.262 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.964 5.100 -0.847 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.334 3.689 -0.022 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.249 2.913 0.807 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.197 3.775 2.023 1.00 0.00 H new ATOM 343 N TYR A 20 -5.542 7.070 0.087 1.00 0.00 N ATOM 344 CA TYR A 20 -4.599 8.062 0.589 1.00 0.00 C ATOM 345 C TYR A 20 -4.225 9.072 -0.493 1.00 0.00 C ATOM 346 O TYR A 20 -4.111 10.268 -0.224 1.00 0.00 O ATOM 347 CB TYR A 20 -3.339 7.373 1.116 1.00 0.00 C ATOM 348 CG TYR A 20 -3.343 7.169 2.615 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.668 8.210 3.476 1.00 0.00 C ATOM 350 CD2 TYR A 20 -3.024 5.936 3.168 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.674 8.027 4.846 1.00 0.00 C ATOM 352 CE2 TYR A 20 -3.028 5.745 4.536 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.353 6.793 5.371 1.00 0.00 C ATOM 354 OH TYR A 20 -3.358 6.608 6.734 1.00 0.00 O ATOM 0 H TYR A 20 -5.142 6.142 -0.053 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.084 8.601 1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.232 6.405 0.626 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.468 7.967 0.841 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.920 9.178 3.068 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.768 5.113 2.518 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.929 8.846 5.502 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.778 4.779 4.950 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.542 5.667 6.936 1.00 0.00 H new ATOM 364 N LEU A 21 -4.034 8.588 -1.717 1.00 0.00 N ATOM 365 CA LEU A 21 -3.671 9.458 -2.832 1.00 0.00 C ATOM 366 C LEU A 21 -4.865 10.299 -3.272 1.00 0.00 C ATOM 367 O LEU A 21 -4.729 11.490 -3.553 1.00 0.00 O ATOM 368 CB LEU A 21 -3.149 8.638 -4.018 1.00 0.00 C ATOM 369 CG LEU A 21 -2.352 7.379 -3.656 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.848 6.182 -4.457 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.864 7.597 -3.894 1.00 0.00 C ATOM 0 H LEU A 21 -4.124 7.602 -1.962 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.878 10.123 -2.490 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.998 8.343 -4.634 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.518 9.281 -4.631 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.504 7.173 -2.596 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.270 5.298 -4.186 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.901 6.008 -4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.728 6.382 -5.522 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.317 6.692 -3.631 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.694 7.831 -4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.514 8.425 -3.277 1.00 0.00 H new ATOM 383 N SER A 22 -6.035 9.671 -3.333 1.00 0.00 N ATOM 384 CA SER A 22 -7.254 10.361 -3.742 1.00 0.00 C ATOM 385 C SER A 22 -7.634 11.440 -2.732 1.00 0.00 C ATOM 386 O SER A 22 -7.890 12.586 -3.101 1.00 0.00 O ATOM 387 CB SER A 22 -8.403 9.363 -3.894 1.00 0.00 C ATOM 388 OG SER A 22 -8.138 8.435 -4.933 1.00 0.00 O ATOM 0 H SER A 22 -6.165 8.685 -3.104 1.00 0.00 H new ATOM 0 HA SER A 22 -7.066 10.838 -4.704 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.552 8.830 -2.955 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.328 9.898 -4.107 1.00 0.00 H new ATOM 0 HG SER A 22 -7.599 7.696 -4.582 1.00 0.00 H new ATOM 394 N SER A 23 -7.668 11.066 -1.457 1.00 0.00 N ATOM 395 CA SER A 23 -8.017 12.003 -0.396 1.00 0.00 C ATOM 396 C SER A 23 -7.008 13.144 -0.325 1.00 0.00 C ATOM 397 O SER A 23 -7.378 14.303 -0.140 1.00 0.00 O ATOM 398 CB SER A 23 -8.083 11.280 0.950 1.00 0.00 C ATOM 399 OG SER A 23 -8.689 12.096 1.939 1.00 0.00 O ATOM 0 H SER A 23 -7.458 10.121 -1.134 1.00 0.00 H new ATOM 0 HA SER A 23 -8.997 12.422 -0.623 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.648 10.354 0.842 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.077 11.004 1.268 1.00 0.00 H new ATOM 0 HG SER A 23 -8.720 11.610 2.790 1.00 0.00 H new ATOM 405 N ASN A 24 -5.731 12.808 -0.475 1.00 0.00 N ATOM 406 CA ASN A 24 -4.668 13.804 -0.428 1.00 0.00 C ATOM 407 C ASN A 24 -3.465 13.353 -1.252 1.00 0.00 C ATOM 408 O ASN A 24 -3.347 12.179 -1.604 1.00 0.00 O ATOM 409 CB ASN A 24 -4.243 14.061 1.018 1.00 0.00 C ATOM 410 CG ASN A 24 -3.761 12.803 1.711 1.00 0.00 C ATOM 411 OD1 ASN A 24 -2.651 12.331 1.466 1.00 0.00 O ATOM 412 ND2 ASN A 24 -4.596 12.250 2.584 1.00 0.00 N ATOM 0 H ASN A 24 -5.408 11.853 -0.630 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.053 14.730 -0.855 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.449 14.808 1.033 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.084 14.478 1.572 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.326 11.401 3.081 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.507 12.674 2.757 1.00 0.00 H new ATOM 419 N ARG A 25 -2.576 14.292 -1.557 1.00 0.00 N ATOM 420 CA ARG A 25 -1.384 13.989 -2.339 1.00 0.00 C ATOM 421 C ARG A 25 -0.437 13.082 -1.560 1.00 0.00 C ATOM 422 O ARG A 25 0.083 12.104 -2.095 1.00 0.00 O ATOM 423 CB ARG A 25 -0.665 15.281 -2.732 1.00 0.00 C ATOM 424 CG ARG A 25 0.356 15.096 -3.843 1.00 0.00 C ATOM 425 CD ARG A 25 -0.214 15.493 -5.195 1.00 0.00 C ATOM 426 NE ARG A 25 -0.213 16.942 -5.386 1.00 0.00 N ATOM 427 CZ ARG A 25 -0.493 17.537 -6.542 1.00 0.00 C ATOM 428 NH1 ARG A 25 -0.798 16.814 -7.613 1.00 0.00 N ATOM 429 NH2 ARG A 25 -0.470 18.860 -6.630 1.00 0.00 N ATOM 0 H ARG A 25 -2.659 15.269 -1.275 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.696 13.466 -3.243 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.405 16.017 -3.048 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.164 15.690 -1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.240 15.696 -3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.677 14.055 -3.874 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.369 15.023 -5.987 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.233 15.116 -5.283 1.00 0.00 H new ATOM 0 HE ARG A 25 0.016 17.532 -4.586 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.819 15.796 -7.552 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.012 17.277 -8.497 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.237 19.422 -5.811 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.685 19.316 -7.517 1.00 0.00 H new ATOM 520 N ASP A 31 7.158 8.061 -4.261 1.00 0.00 N ATOM 521 CA ASP A 31 7.504 6.831 -4.964 1.00 0.00 C ATOM 522 C ASP A 31 7.202 5.609 -4.103 1.00 0.00 C ATOM 523 O ASP A 31 6.657 5.728 -3.006 1.00 0.00 O ATOM 524 CB ASP A 31 8.982 6.841 -5.356 1.00 0.00 C ATOM 525 CG ASP A 31 9.226 6.200 -6.709 1.00 0.00 C ATOM 526 OD1 ASP A 31 8.761 6.758 -7.724 1.00 0.00 O ATOM 527 OD2 ASP A 31 9.880 5.136 -6.751 1.00 0.00 O ATOM 0 HA ASP A 31 6.897 6.775 -5.867 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.343 7.869 -5.374 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.560 6.313 -4.597 1.00 0.00 H new ATOM 532 N THR A 32 7.562 4.433 -4.609 1.00 0.00 N ATOM 533 CA THR A 32 7.330 3.187 -3.887 1.00 0.00 C ATOM 534 C THR A 32 8.024 3.208 -2.529 1.00 0.00 C ATOM 535 O THR A 32 7.384 3.037 -1.492 1.00 0.00 O ATOM 536 CB THR A 32 7.828 1.998 -4.709 1.00 0.00 C ATOM 537 OG1 THR A 32 9.226 2.083 -4.919 1.00 0.00 O ATOM 538 CG2 THR A 32 7.166 1.889 -6.067 1.00 0.00 C ATOM 0 H THR A 32 8.015 4.317 -5.515 1.00 0.00 H new ATOM 0 HA THR A 32 6.257 3.084 -3.725 1.00 0.00 H new ATOM 0 HB THR A 32 7.569 1.115 -4.124 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.474 1.535 -5.693 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.565 1.025 -6.598 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.090 1.771 -5.939 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.366 2.793 -6.643 1.00 0.00 H new ATOM 546 N GLY A 33 9.336 3.417 -2.544 1.00 0.00 N ATOM 547 CA GLY A 33 10.095 3.457 -1.308 1.00 0.00 C ATOM 548 C GLY A 33 9.638 4.568 -0.384 1.00 0.00 C ATOM 549 O GLY A 33 9.692 4.431 0.839 1.00 0.00 O ATOM 0 H GLY A 33 9.887 3.559 -3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.000 2.500 -0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.152 3.591 -1.538 1.00 0.00 H new ATOM 553 N ILE A 34 9.188 5.673 -0.970 1.00 0.00 N ATOM 554 CA ILE A 34 8.718 6.814 -0.193 1.00 0.00 C ATOM 555 C ILE A 34 7.331 6.552 0.384 1.00 0.00 C ATOM 556 O ILE A 34 7.050 6.898 1.532 1.00 0.00 O ATOM 557 CB ILE A 34 8.677 8.095 -1.048 1.00 0.00 C ATOM 558 CG1 ILE A 34 10.023 8.315 -1.740 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.314 9.296 -0.189 1.00 0.00 C ATOM 560 CD1 ILE A 34 9.987 9.392 -2.803 1.00 0.00 C ATOM 0 H ILE A 34 9.139 5.802 -1.981 1.00 0.00 H new ATOM 0 HA ILE A 34 9.425 6.955 0.624 1.00 0.00 H new ATOM 0 HB ILE A 34 7.910 7.978 -1.814 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.769 8.580 -0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.346 7.378 -2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.290 10.192 -0.809 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.334 9.139 0.261 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.058 9.419 0.598 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.975 9.494 -3.251 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.265 9.119 -3.573 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.694 10.340 -2.351 1.00 0.00 H new ATOM 572 N LEU A 35 6.467 5.937 -0.417 1.00 0.00 N ATOM 573 CA LEU A 35 5.109 5.628 0.016 1.00 0.00 C ATOM 574 C LEU A 35 5.121 4.614 1.155 1.00 0.00 C ATOM 575 O LEU A 35 4.410 4.772 2.148 1.00 0.00 O ATOM 576 CB LEU A 35 4.285 5.088 -1.154 1.00 0.00 C ATOM 577 CG LEU A 35 2.775 5.316 -1.044 1.00 0.00 C ATOM 578 CD1 LEU A 35 2.048 4.629 -2.190 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.257 4.814 0.296 1.00 0.00 C ATOM 0 H LEU A 35 6.683 5.643 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 35 4.651 6.549 0.376 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.641 5.552 -2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.470 4.018 -1.245 1.00 0.00 H new ATOM 0 HG LEU A 35 2.582 6.387 -1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.976 4.801 -2.096 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.399 5.035 -3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.247 3.558 -2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.182 4.984 0.357 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.462 3.747 0.389 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.756 5.351 1.103 1.00 0.00 H new ATOM 591 N ALA A 36 5.934 3.573 1.006 1.00 0.00 N ATOM 592 CA ALA A 36 6.038 2.534 2.022 1.00 0.00 C ATOM 593 C ALA A 36 6.471 3.120 3.362 1.00 0.00 C ATOM 594 O ALA A 36 5.996 2.700 4.417 1.00 0.00 O ATOM 595 CB ALA A 36 7.014 1.456 1.576 1.00 0.00 C ATOM 0 H ALA A 36 6.530 3.427 0.191 1.00 0.00 H new ATOM 0 HA ALA A 36 5.053 2.086 2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.082 0.686 2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.663 1.010 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.997 1.899 1.418 1.00 0.00 H new ATOM 601 N SER A 37 7.372 4.095 3.312 1.00 0.00 N ATOM 602 CA SER A 37 7.866 4.741 4.521 1.00 0.00 C ATOM 603 C SER A 37 6.788 5.619 5.143 1.00 0.00 C ATOM 604 O SER A 37 6.700 5.740 6.365 1.00 0.00 O ATOM 605 CB SER A 37 9.106 5.580 4.207 1.00 0.00 C ATOM 606 OG SER A 37 10.283 4.791 4.257 1.00 0.00 O ATOM 0 H SER A 37 7.775 4.455 2.447 1.00 0.00 H new ATOM 0 HA SER A 37 8.135 3.964 5.236 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.006 6.026 3.218 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.184 6.400 4.921 1.00 0.00 H new ATOM 0 HG SER A 37 11.061 5.350 4.051 1.00 0.00 H new ATOM 612 N ASP A 38 5.967 6.230 4.296 1.00 0.00 N ATOM 613 CA ASP A 38 4.891 7.096 4.763 1.00 0.00 C ATOM 614 C ASP A 38 3.719 6.271 5.286 1.00 0.00 C ATOM 615 O ASP A 38 3.146 6.582 6.330 1.00 0.00 O ATOM 616 CB ASP A 38 4.420 8.014 3.632 1.00 0.00 C ATOM 617 CG ASP A 38 4.170 9.433 4.105 1.00 0.00 C ATOM 618 OD1 ASP A 38 3.097 9.681 4.695 1.00 0.00 O ATOM 619 OD2 ASP A 38 5.046 10.295 3.886 1.00 0.00 O ATOM 0 H ASP A 38 6.026 6.141 3.282 1.00 0.00 H new ATOM 0 HA ASP A 38 5.276 7.706 5.580 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.169 8.025 2.840 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.504 7.612 3.199 1.00 0.00 H new ATOM 624 N LEU A 39 3.370 5.219 4.555 1.00 0.00 N ATOM 625 CA LEU A 39 2.268 4.348 4.943 1.00 0.00 C ATOM 626 C LEU A 39 2.538 3.698 6.297 1.00 0.00 C ATOM 627 O LEU A 39 1.637 3.569 7.126 1.00 0.00 O ATOM 628 CB LEU A 39 2.044 3.270 3.880 1.00 0.00 C ATOM 629 CG LEU A 39 0.580 2.928 3.599 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.206 4.185 3.251 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.478 1.905 2.478 1.00 0.00 C ATOM 0 H LEU A 39 3.835 4.948 3.689 1.00 0.00 H new ATOM 0 HA LEU A 39 1.368 4.957 5.027 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.509 3.597 2.950 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.559 2.362 4.192 1.00 0.00 H new ATOM 0 HG LEU A 39 0.149 2.494 4.501 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.245 3.922 3.054 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.161 4.885 4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.225 4.649 2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.571 1.673 2.291 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.927 2.312 1.572 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.005 0.995 2.766 1.00 0.00 H new ATOM 643 N GLN A 40 3.784 3.289 6.514 1.00 0.00 N ATOM 644 CA GLN A 40 4.171 2.648 7.767 1.00 0.00 C ATOM 645 C GLN A 40 4.261 3.667 8.901 1.00 0.00 C ATOM 646 O GLN A 40 3.873 3.382 10.033 1.00 0.00 O ATOM 647 CB GLN A 40 5.509 1.923 7.607 1.00 0.00 C ATOM 648 CG GLN A 40 6.655 2.835 7.203 1.00 0.00 C ATOM 649 CD GLN A 40 7.289 3.536 8.390 1.00 0.00 C ATOM 650 OE1 GLN A 40 6.907 3.307 9.537 1.00 0.00 O ATOM 651 NE2 GLN A 40 8.264 4.395 8.117 1.00 0.00 N ATOM 0 H GLN A 40 4.543 3.390 5.840 1.00 0.00 H new ATOM 0 HA GLN A 40 3.401 1.919 8.021 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.761 1.433 8.547 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.400 1.139 6.858 1.00 0.00 H new ATOM 0 HG2 GLN A 40 7.414 2.250 6.683 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.289 3.581 6.498 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.548 4.554 7.150 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.729 4.896 8.874 1.00 0.00 H new ATOM 660 N ARG A 41 4.774 4.856 8.591 1.00 0.00 N ATOM 661 CA ARG A 41 4.910 5.910 9.593 1.00 0.00 C ATOM 662 C ARG A 41 3.557 6.253 10.209 1.00 0.00 C ATOM 663 O ARG A 41 3.423 6.334 11.429 1.00 0.00 O ATOM 664 CB ARG A 41 5.529 7.162 8.969 1.00 0.00 C ATOM 665 CG ARG A 41 6.376 7.971 9.939 1.00 0.00 C ATOM 666 CD ARG A 41 7.334 8.895 9.205 1.00 0.00 C ATOM 667 NE ARG A 41 7.435 10.202 9.848 1.00 0.00 N ATOM 668 CZ ARG A 41 7.891 11.296 9.240 1.00 0.00 C ATOM 669 NH1 ARG A 41 8.290 11.243 7.975 1.00 0.00 N ATOM 670 NH2 ARG A 41 7.948 12.445 9.897 1.00 0.00 N ATOM 0 H ARG A 41 5.101 5.112 7.659 1.00 0.00 H new ATOM 0 HA ARG A 41 5.567 5.543 10.381 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.146 6.868 8.120 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.732 7.796 8.580 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.727 8.559 10.588 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.941 7.295 10.581 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.321 8.434 9.163 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.998 9.022 8.176 1.00 0.00 H new ATOM 0 HE ARG A 41 7.139 10.282 10.821 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.248 10.361 7.464 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.638 12.084 7.514 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.643 12.492 10.869 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.297 13.282 9.431 1.00 0.00 H new ATOM 684 N LEU A 42 2.558 6.452 9.356 1.00 0.00 N ATOM 685 CA LEU A 42 1.216 6.784 9.818 1.00 0.00 C ATOM 686 C LEU A 42 0.552 5.578 10.475 1.00 0.00 C ATOM 687 O LEU A 42 -0.212 5.722 11.430 1.00 0.00 O ATOM 688 CB LEU A 42 0.355 7.291 8.656 1.00 0.00 C ATOM 689 CG LEU A 42 0.419 6.452 7.375 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.790 5.534 7.273 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.512 7.354 6.152 1.00 0.00 C ATOM 0 H LEU A 42 2.652 6.389 8.342 1.00 0.00 H new ATOM 0 HA LEU A 42 1.304 7.577 10.561 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.682 7.338 8.988 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.660 8.310 8.418 1.00 0.00 H new ATOM 0 HG LEU A 42 1.315 5.832 7.415 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.725 4.947 6.357 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.811 4.864 8.132 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.701 6.132 7.257 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.557 6.742 5.251 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.365 8.000 6.109 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.411 7.967 6.219 1.00 0.00 H new ATOM 929 N ARG A 56 7.930 -3.360 1.748 1.00 0.00 N ATOM 930 CA ARG A 56 8.370 -2.531 0.631 1.00 0.00 C ATOM 931 C ARG A 56 7.940 -3.142 -0.698 1.00 0.00 C ATOM 932 O ARG A 56 7.504 -2.433 -1.606 1.00 0.00 O ATOM 933 CB ARG A 56 9.891 -2.366 0.659 1.00 0.00 C ATOM 934 CG ARG A 56 10.379 -1.098 -0.026 1.00 0.00 C ATOM 935 CD ARG A 56 10.767 -0.029 0.984 1.00 0.00 C ATOM 936 NE ARG A 56 12.035 0.610 0.643 1.00 0.00 N ATOM 937 CZ ARG A 56 12.661 1.483 1.430 1.00 0.00 C ATOM 938 NH1 ARG A 56 12.139 1.824 2.601 1.00 0.00 N ATOM 939 NH2 ARG A 56 13.812 2.017 1.044 1.00 0.00 N ATOM 0 HA ARG A 56 7.903 -1.551 0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.229 -2.362 1.695 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.351 -3.229 0.177 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.237 -1.332 -0.657 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.597 -0.714 -0.681 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.982 0.726 1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.841 -0.476 1.975 1.00 0.00 H new ATOM 0 HE ARG A 56 12.467 0.374 -0.251 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.254 1.417 2.903 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.623 2.493 3.200 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.218 1.759 0.144 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.292 2.686 1.647 1.00 0.00 H new ATOM 953 N ILE A 57 8.065 -4.460 -0.804 1.00 0.00 N ATOM 954 CA ILE A 57 7.687 -5.167 -2.021 1.00 0.00 C ATOM 955 C ILE A 57 6.193 -5.024 -2.294 1.00 0.00 C ATOM 956 O ILE A 57 5.773 -4.858 -3.439 1.00 0.00 O ATOM 957 CB ILE A 57 8.044 -6.665 -1.940 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.515 -6.841 -1.558 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.751 -7.355 -3.264 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.785 -8.095 -0.754 1.00 0.00 C ATOM 0 H ILE A 57 8.425 -5.060 -0.062 1.00 0.00 H new ATOM 0 HA ILE A 57 8.250 -4.715 -2.838 1.00 0.00 H new ATOM 0 HB ILE A 57 7.428 -7.127 -1.168 1.00 0.00 H new ATOM 0 HG12 ILE A 57 10.118 -6.865 -2.466 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.839 -5.974 -0.983 1.00 0.00 H new ATOM 0 HG21 ILE A 57 8.009 -8.411 -3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.691 -7.256 -3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.343 -6.893 -4.054 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.848 -8.155 -0.519 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.210 -8.065 0.171 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.492 -8.970 -1.335 1.00 0.00 H new ATOM 972 N GLN A 58 5.395 -5.085 -1.233 1.00 0.00 N ATOM 973 CA GLN A 58 3.948 -4.959 -1.358 1.00 0.00 C ATOM 974 C GLN A 58 3.570 -3.581 -1.890 1.00 0.00 C ATOM 975 O GLN A 58 2.745 -3.458 -2.796 1.00 0.00 O ATOM 976 CB GLN A 58 3.274 -5.202 -0.005 1.00 0.00 C ATOM 977 CG GLN A 58 2.817 -6.637 0.197 1.00 0.00 C ATOM 978 CD GLN A 58 2.608 -6.982 1.658 1.00 0.00 C ATOM 979 OE1 GLN A 58 1.881 -6.292 2.372 1.00 0.00 O ATOM 980 NE2 GLN A 58 3.247 -8.055 2.110 1.00 0.00 N ATOM 0 H GLN A 58 5.726 -5.221 -0.278 1.00 0.00 H new ATOM 0 HA GLN A 58 3.600 -5.711 -2.066 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.969 -4.935 0.791 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.414 -4.539 0.087 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.886 -6.798 -0.347 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.557 -7.314 -0.230 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.840 -8.598 1.482 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.145 -8.336 3.085 1.00 0.00 H new ATOM 989 N VAL A 59 4.182 -2.546 -1.323 1.00 0.00 N ATOM 990 CA VAL A 59 3.912 -1.176 -1.743 1.00 0.00 C ATOM 991 C VAL A 59 4.414 -0.931 -3.162 1.00 0.00 C ATOM 992 O VAL A 59 3.820 -0.163 -3.918 1.00 0.00 O ATOM 993 CB VAL A 59 4.570 -0.157 -0.794 1.00 0.00 C ATOM 994 CG1 VAL A 59 4.121 1.257 -1.133 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.251 -0.494 0.655 1.00 0.00 C ATOM 0 H VAL A 59 4.867 -2.630 -0.572 1.00 0.00 H new ATOM 0 HA VAL A 59 2.831 -1.041 -1.713 1.00 0.00 H new ATOM 0 HB VAL A 59 5.651 -0.210 -0.926 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.596 1.963 -0.452 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.407 1.494 -2.158 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.038 1.329 -1.032 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.724 0.237 1.311 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.172 -0.471 0.805 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.628 -1.490 0.889 1.00 0.00 H new ATOM 1005 N GLU A 60 5.511 -1.592 -3.517 1.00 0.00 N ATOM 1006 CA GLU A 60 6.093 -1.449 -4.846 1.00 0.00 C ATOM 1007 C GLU A 60 5.130 -1.954 -5.915 1.00 0.00 C ATOM 1008 O GLU A 60 4.894 -1.284 -6.918 1.00 0.00 O ATOM 1009 CB GLU A 60 7.416 -2.213 -4.930 1.00 0.00 C ATOM 1010 CG GLU A 60 8.526 -1.604 -4.087 1.00 0.00 C ATOM 1011 CD GLU A 60 9.687 -1.104 -4.923 1.00 0.00 C ATOM 1012 OE1 GLU A 60 9.470 -0.788 -6.112 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.814 -1.026 -4.390 1.00 0.00 O ATOM 0 H GLU A 60 6.015 -2.232 -2.903 1.00 0.00 H new ATOM 0 HA GLU A 60 6.282 -0.390 -5.023 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.252 -3.242 -4.611 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.740 -2.249 -5.970 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.121 -0.777 -3.503 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.888 -2.348 -3.378 1.00 0.00 H new ATOM 1020 N LYS A 61 4.576 -3.141 -5.689 1.00 0.00 N ATOM 1021 CA LYS A 61 3.635 -3.737 -6.631 1.00 0.00 C ATOM 1022 C LYS A 61 2.275 -3.052 -6.544 1.00 0.00 C ATOM 1023 O LYS A 61 1.582 -2.896 -7.550 1.00 0.00 O ATOM 1024 CB LYS A 61 3.484 -5.235 -6.356 1.00 0.00 C ATOM 1025 CG LYS A 61 4.470 -6.098 -7.127 1.00 0.00 C ATOM 1026 CD LYS A 61 5.900 -5.854 -6.669 1.00 0.00 C ATOM 1027 CE LYS A 61 6.904 -6.308 -7.717 1.00 0.00 C ATOM 1028 NZ LYS A 61 6.954 -5.376 -8.878 1.00 0.00 N ATOM 0 H LYS A 61 4.762 -3.709 -4.862 1.00 0.00 H new ATOM 0 HA LYS A 61 4.029 -3.599 -7.638 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.614 -5.415 -5.289 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.469 -5.542 -6.610 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.218 -7.150 -6.992 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.387 -5.884 -8.193 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.042 -4.793 -6.463 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.080 -6.387 -5.735 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.893 -6.379 -7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.640 -7.307 -8.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.790 -5.589 -9.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.095 -5.491 -9.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.012 -4.396 -8.534 1.00 0.00 H new ATOM 1042 N VAL A 62 1.901 -2.644 -5.336 1.00 0.00 N ATOM 1043 CA VAL A 62 0.625 -1.973 -5.117 1.00 0.00 C ATOM 1044 C VAL A 62 0.631 -0.575 -5.731 1.00 0.00 C ATOM 1045 O VAL A 62 -0.403 -0.078 -6.172 1.00 0.00 O ATOM 1046 CB VAL A 62 0.287 -1.886 -3.612 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.772 -0.823 -3.344 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.174 -3.241 -3.097 1.00 0.00 C ATOM 0 H VAL A 62 2.463 -2.766 -4.494 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.144 -2.569 -5.608 1.00 0.00 H new ATOM 0 HB VAL A 62 1.192 -1.596 -3.078 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.988 -0.786 -2.276 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.404 0.149 -3.674 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.682 -1.070 -3.890 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.409 -3.166 -2.035 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.063 -3.555 -3.644 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.619 -3.974 -3.242 1.00 0.00 H new ATOM 1058 N PHE A 63 1.797 0.056 -5.753 1.00 0.00 N ATOM 1059 CA PHE A 63 1.925 1.394 -6.315 1.00 0.00 C ATOM 1060 C PHE A 63 1.756 1.365 -7.832 1.00 0.00 C ATOM 1061 O PHE A 63 1.127 2.249 -8.414 1.00 0.00 O ATOM 1062 CB PHE A 63 3.284 1.994 -5.950 1.00 0.00 C ATOM 1063 CG PHE A 63 3.483 3.392 -6.466 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.949 4.477 -5.787 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.202 3.620 -7.627 1.00 0.00 C ATOM 1066 CE1 PHE A 63 3.130 5.763 -6.260 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.386 4.904 -8.104 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.850 5.977 -7.419 1.00 0.00 C ATOM 0 H PHE A 63 2.666 -0.336 -5.389 1.00 0.00 H new ATOM 0 HA PHE A 63 1.137 2.017 -5.893 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.391 1.997 -4.865 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.072 1.354 -6.346 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.386 4.315 -4.880 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.624 2.785 -8.166 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.709 6.600 -5.723 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.948 5.068 -9.011 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.994 6.981 -7.789 1.00 0.00 H new ATOM 1078 N SER A 64 2.326 0.345 -8.467 1.00 0.00 N ATOM 1079 CA SER A 64 2.241 0.201 -9.916 1.00 0.00 C ATOM 1080 C SER A 64 0.856 -0.274 -10.347 1.00 0.00 C ATOM 1081 O SER A 64 0.368 0.096 -11.415 1.00 0.00 O ATOM 1082 CB SER A 64 3.305 -0.779 -10.413 1.00 0.00 C ATOM 1083 OG SER A 64 3.188 -0.994 -11.809 1.00 0.00 O ATOM 0 H SER A 64 2.852 -0.394 -8.000 1.00 0.00 H new ATOM 0 HA SER A 64 2.417 1.181 -10.359 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.297 -0.391 -10.184 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.205 -1.728 -9.886 1.00 0.00 H new ATOM 0 HG SER A 64 3.880 -1.623 -12.102 1.00 0.00 H new ATOM 1089 N ILE A 65 0.235 -1.110 -9.520 1.00 0.00 N ATOM 1090 CA ILE A 65 -1.085 -1.650 -9.827 1.00 0.00 C ATOM 1091 C ILE A 65 -2.186 -0.609 -9.631 1.00 0.00 C ATOM 1092 O ILE A 65 -3.072 -0.472 -10.469 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.390 -2.900 -8.974 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.556 -3.686 -9.576 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.691 -2.518 -7.532 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.662 -5.102 -9.054 1.00 0.00 C ATOM 0 H ILE A 65 0.625 -1.428 -8.633 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.069 -1.935 -10.879 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.504 -3.535 -8.976 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.487 -3.159 -9.365 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.444 -3.714 -10.660 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.902 -3.418 -6.954 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.829 -2.005 -7.104 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.557 -1.857 -7.504 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.510 -5.600 -9.523 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.747 -5.646 -9.288 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.806 -5.082 -7.974 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.128 0.126 -8.524 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.132 1.148 -8.238 1.00 0.00 C ATOM 1110 C ILE A 66 -3.266 2.127 -9.399 1.00 0.00 C ATOM 1111 O ILE A 66 -4.356 2.619 -9.687 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.796 1.935 -6.956 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.419 2.590 -7.078 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.852 1.020 -5.742 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -1.027 3.407 -5.866 1.00 0.00 C ATOM 0 H ILE A 66 -1.402 0.035 -7.814 1.00 0.00 H new ATOM 0 HA ILE A 66 -4.077 0.624 -8.093 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.539 2.722 -6.825 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.670 1.815 -7.241 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.408 3.233 -7.958 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.612 1.591 -4.845 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.854 0.601 -5.648 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.130 0.212 -5.862 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.040 3.841 -6.024 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.754 4.205 -5.714 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.004 2.764 -4.986 1.00 0.00 H new ATOM 1127 N SER A 67 -2.151 2.407 -10.062 1.00 0.00 N ATOM 1128 CA SER A 67 -2.144 3.329 -11.192 1.00 0.00 C ATOM 1129 C SER A 67 -2.750 2.683 -12.436 1.00 0.00 C ATOM 1130 O SER A 67 -3.562 3.294 -13.130 1.00 0.00 O ATOM 1131 CB SER A 67 -0.716 3.791 -11.488 1.00 0.00 C ATOM 1132 OG SER A 67 0.122 3.618 -10.359 1.00 0.00 O ATOM 0 H SER A 67 -1.239 2.009 -9.837 1.00 0.00 H new ATOM 0 HA SER A 67 -2.754 4.192 -10.925 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.316 3.228 -12.331 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.724 4.841 -11.781 1.00 0.00 H new ATOM 0 HG SER A 67 1.029 3.919 -10.576 1.00 0.00 H new ATOM 1138 N SER A 68 -2.343 1.449 -12.716 1.00 0.00 N ATOM 1139 CA SER A 68 -2.838 0.726 -13.885 1.00 0.00 C ATOM 1140 C SER A 68 -4.272 0.244 -13.682 1.00 0.00 C ATOM 1141 O SER A 68 -5.133 0.458 -14.535 1.00 0.00 O ATOM 1142 CB SER A 68 -1.930 -0.465 -14.192 1.00 0.00 C ATOM 1143 OG SER A 68 -1.814 -0.672 -15.589 1.00 0.00 O ATOM 0 H SER A 68 -1.672 0.928 -12.151 1.00 0.00 H new ATOM 0 HA SER A 68 -2.830 1.417 -14.728 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.943 -0.293 -13.764 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.330 -1.362 -13.720 1.00 0.00 H new ATOM 0 HG SER A 68 -1.227 -1.438 -15.759 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.522 -0.417 -12.556 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.853 -0.937 -12.257 1.00 0.00 C ATOM 1151 C GLU A 69 -6.879 0.188 -12.162 1.00 0.00 C ATOM 1152 O GLU A 69 -7.948 0.116 -12.768 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.836 -1.738 -10.952 1.00 0.00 C ATOM 1154 CG GLU A 69 -5.676 -3.235 -11.160 1.00 0.00 C ATOM 1155 CD GLU A 69 -7.007 -3.947 -11.310 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -7.936 -3.637 -10.534 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -7.120 -4.813 -12.203 1.00 0.00 O ATOM 0 H GLU A 69 -3.823 -0.605 -11.837 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.142 -1.596 -13.076 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -5.021 -1.377 -10.325 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -6.763 -1.552 -10.409 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.071 -3.412 -12.049 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -5.134 -3.660 -10.315 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.553 1.225 -11.396 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.455 2.358 -11.227 1.00 0.00 C ATOM 1166 C LYS A 70 -7.370 3.306 -12.418 1.00 0.00 C ATOM 1167 O LYS A 70 -8.380 3.615 -13.051 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.130 3.111 -9.935 1.00 0.00 C ATOM 1169 CG LYS A 70 -6.892 2.199 -8.742 1.00 0.00 C ATOM 1170 CD LYS A 70 -8.168 1.481 -8.324 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.685 1.983 -6.985 1.00 0.00 C ATOM 1172 NZ LYS A 70 -10.068 2.527 -7.092 1.00 0.00 N ATOM 0 H LYS A 70 -5.674 1.304 -10.884 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.472 1.972 -11.166 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.243 3.725 -10.095 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.950 3.791 -9.704 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -6.125 1.465 -8.991 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.512 2.785 -7.905 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.933 1.626 -9.087 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.979 0.409 -8.262 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.671 1.168 -6.262 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -8.018 2.758 -6.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.527 2.495 -6.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.029 3.511 -7.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.615 1.955 -7.767 1.00 0.00 H new ATOM 1186 N GLU A 71 -6.158 3.764 -12.719 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.942 4.677 -13.837 1.00 0.00 C ATOM 1188 C GLU A 71 -6.793 5.935 -13.689 1.00 0.00 C ATOM 1189 O GLU A 71 -7.190 6.547 -14.681 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.268 3.982 -15.161 1.00 0.00 C ATOM 1191 CG GLU A 71 -5.099 3.205 -15.744 1.00 0.00 C ATOM 1192 CD GLU A 71 -4.030 4.110 -16.324 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -4.376 4.987 -17.143 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -2.847 3.941 -15.961 1.00 0.00 O ATOM 0 H GLU A 71 -5.312 3.518 -12.205 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.892 4.969 -13.835 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.106 3.301 -15.008 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -6.593 4.730 -15.884 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -4.659 2.580 -14.967 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -5.465 2.535 -16.522 1.00 0.00 H new