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+ -117:sc= -0.877 (180deg=-2.56!) USER MOD Single : A 15 GLN : amide:sc= -0.959 K(o=-0.96,f=-3.5!) USER MOD Single : A 19 GLN : amide:sc= -0.196 K(o=-0.2,f=-1.8!) USER MOD Single : A 20 TYR OH : rot 150:sc= -1.52! USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.541 X(o=-0.54,f=-0.064) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0892 USER MOD Single : A 37 SER OG : rot 180:sc= 0.00145 USER MOD Single : A 40 GLN : amide:sc= -0.145 X(o=-0.15,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.0047 X(o=-0.0047,f=-0.2) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 80:sc= 0.719 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ -111:sc= -0.446 (180deg=-2.61!) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.863 -6.564 0.021 1.00 0.00 N ATOM 164 CA ARG A 11 -5.813 -5.685 -0.653 1.00 0.00 C ATOM 165 C ARG A 11 -5.881 -4.324 0.033 1.00 0.00 C ATOM 166 O ARG A 11 -6.111 -3.303 -0.615 1.00 0.00 O ATOM 167 CB ARG A 11 -7.202 -6.326 -0.677 1.00 0.00 C ATOM 168 CG ARG A 11 -8.081 -5.825 -1.812 1.00 0.00 C ATOM 169 CD ARG A 11 -9.105 -4.812 -1.324 1.00 0.00 C ATOM 170 NE ARG A 11 -10.433 -5.064 -1.879 1.00 0.00 N ATOM 171 CZ ARG A 11 -11.262 -6.000 -1.423 1.00 0.00 C ATOM 172 NH1 ARG A 11 -10.906 -6.772 -0.404 1.00 0.00 N ATOM 173 NH2 ARG A 11 -12.451 -6.164 -1.987 1.00 0.00 N ATOM 0 HA ARG A 11 -5.469 -5.537 -1.677 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.093 -7.407 -0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.701 -6.130 0.272 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.458 -5.370 -2.582 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.595 -6.668 -2.274 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.155 -4.843 -0.236 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.782 -3.808 -1.600 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.743 -4.489 -2.662 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.993 -6.650 0.034 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.545 -7.488 -0.059 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.730 -5.573 -2.770 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.087 -6.881 -1.638 1.00 0.00 H new ATOM 187 N LYS A 12 -5.679 -4.315 1.347 1.00 0.00 N ATOM 188 CA LYS A 12 -5.719 -3.077 2.117 1.00 0.00 C ATOM 189 C LYS A 12 -4.667 -2.092 1.617 1.00 0.00 C ATOM 190 O LYS A 12 -4.909 -0.888 1.560 1.00 0.00 O ATOM 191 CB LYS A 12 -5.499 -3.363 3.603 1.00 0.00 C ATOM 192 CG LYS A 12 -6.790 -3.544 4.385 1.00 0.00 C ATOM 193 CD LYS A 12 -7.221 -5.002 4.419 1.00 0.00 C ATOM 194 CE LYS A 12 -8.567 -5.172 5.106 1.00 0.00 C ATOM 195 NZ LYS A 12 -9.620 -5.630 4.158 1.00 0.00 N ATOM 0 H LYS A 12 -5.486 -5.150 1.900 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.704 -2.630 1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.893 -4.263 3.705 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.930 -2.544 4.042 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.654 -3.180 5.403 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.578 -2.941 3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.280 -5.388 3.401 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.468 -5.592 4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.472 -5.892 5.918 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.868 -4.225 5.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.522 -5.734 4.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.729 -4.930 3.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.345 -6.546 3.750 1.00 0.00 H new ATOM 209 N LEU A 13 -3.498 -2.612 1.256 1.00 0.00 N ATOM 210 CA LEU A 13 -2.411 -1.774 0.761 1.00 0.00 C ATOM 211 C LEU A 13 -2.861 -0.962 -0.449 1.00 0.00 C ATOM 212 O LEU A 13 -2.493 0.202 -0.601 1.00 0.00 O ATOM 213 CB LEU A 13 -1.202 -2.637 0.390 1.00 0.00 C ATOM 214 CG LEU A 13 0.160 -1.969 0.592 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.199 -0.614 -0.099 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.468 -1.823 2.075 1.00 0.00 C ATOM 0 H LEU A 13 -3.279 -3.607 1.297 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.126 -1.084 1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.232 -3.551 0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.293 -2.932 -0.655 1.00 0.00 H new ATOM 0 HG LEU A 13 0.924 -2.604 0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.175 -0.155 0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.025 -0.745 -1.167 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.575 0.030 0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.440 -1.346 2.199 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.300 -1.210 2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.485 -2.808 2.542 1.00 0.00 H new ATOM 228 N LYS A 14 -3.667 -1.585 -1.303 1.00 0.00 N ATOM 229 CA LYS A 14 -4.174 -0.921 -2.497 1.00 0.00 C ATOM 230 C LYS A 14 -5.268 0.080 -2.138 1.00 0.00 C ATOM 231 O LYS A 14 -5.210 1.243 -2.533 1.00 0.00 O ATOM 232 CB LYS A 14 -4.716 -1.954 -3.488 1.00 0.00 C ATOM 233 CG LYS A 14 -4.864 -1.418 -4.903 1.00 0.00 C ATOM 234 CD LYS A 14 -5.893 -2.211 -5.693 1.00 0.00 C ATOM 235 CE LYS A 14 -7.307 -1.913 -5.222 1.00 0.00 C ATOM 236 NZ LYS A 14 -7.767 -2.883 -4.189 1.00 0.00 N ATOM 0 H LYS A 14 -3.983 -2.548 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.349 -0.380 -2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.049 -2.816 -3.503 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.686 -2.307 -3.138 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.160 -0.370 -4.867 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.901 -1.460 -5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.803 -1.972 -6.753 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.691 -3.277 -5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.348 -0.903 -4.815 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.986 -1.941 -6.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.583 -3.415 -4.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.995 -3.543 -3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.044 -2.369 -3.329 1.00 0.00 H new ATOM 250 N GLN A 15 -6.265 -0.386 -1.390 1.00 0.00 N ATOM 251 CA GLN A 15 -7.378 0.463 -0.976 1.00 0.00 C ATOM 252 C GLN A 15 -6.893 1.634 -0.125 1.00 0.00 C ATOM 253 O GLN A 15 -7.297 2.778 -0.337 1.00 0.00 O ATOM 254 CB GLN A 15 -8.405 -0.358 -0.195 1.00 0.00 C ATOM 255 CG GLN A 15 -9.686 0.401 0.109 1.00 0.00 C ATOM 256 CD GLN A 15 -10.739 0.221 -0.969 1.00 0.00 C ATOM 257 OE1 GLN A 15 -10.425 0.179 -2.158 1.00 0.00 O ATOM 258 NE2 GLN A 15 -11.996 0.114 -0.555 1.00 0.00 N ATOM 0 H GLN A 15 -6.325 -1.349 -1.058 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.846 0.865 -1.874 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.650 -1.254 -0.764 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.957 -0.688 0.742 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.087 0.062 1.064 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.459 1.462 0.217 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.210 0.154 0.441 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.748 -0.009 -1.233 1.00 0.00 H new ATOM 267 N ARG A 16 -6.029 1.342 0.842 1.00 0.00 N ATOM 268 CA ARG A 16 -5.497 2.374 1.724 1.00 0.00 C ATOM 269 C ARG A 16 -4.647 3.371 0.941 1.00 0.00 C ATOM 270 O ARG A 16 -4.712 4.578 1.179 1.00 0.00 O ATOM 271 CB ARG A 16 -4.668 1.745 2.845 1.00 0.00 C ATOM 272 CG ARG A 16 -4.753 2.500 4.161 1.00 0.00 C ATOM 273 CD ARG A 16 -6.074 2.240 4.867 1.00 0.00 C ATOM 274 NE ARG A 16 -7.147 3.086 4.350 1.00 0.00 N ATOM 275 CZ ARG A 16 -8.442 2.811 4.490 1.00 0.00 C ATOM 276 NH1 ARG A 16 -8.831 1.716 5.131 1.00 0.00 N ATOM 277 NH2 ARG A 16 -9.351 3.635 3.987 1.00 0.00 N ATOM 0 H ARG A 16 -5.683 0.402 1.034 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.338 2.908 2.165 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.003 0.720 3.002 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.625 1.695 2.531 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.928 2.200 4.808 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.642 3.569 3.977 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.349 1.192 4.747 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.955 2.418 5.936 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.889 3.938 3.852 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.136 1.079 5.520 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.825 1.512 5.235 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.058 4.478 3.494 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.344 3.426 4.093 1.00 0.00 H new ATOM 291 N VAL A 17 -3.850 2.861 0.009 1.00 0.00 N ATOM 292 CA VAL A 17 -2.989 3.710 -0.804 1.00 0.00 C ATOM 293 C VAL A 17 -3.813 4.576 -1.756 1.00 0.00 C ATOM 294 O VAL A 17 -3.647 5.794 -1.795 1.00 0.00 O ATOM 295 CB VAL A 17 -1.973 2.867 -1.611 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.411 3.649 -2.791 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.845 2.397 -0.705 1.00 0.00 C ATOM 0 H VAL A 17 -3.783 1.865 -0.202 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.440 4.361 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.499 1.999 -2.008 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.701 3.026 -3.335 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.224 3.938 -3.456 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.905 4.543 -2.427 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.136 1.805 -1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.334 3.262 -0.281 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.255 1.787 0.100 1.00 0.00 H new ATOM 307 N ILE A 18 -4.701 3.948 -2.523 1.00 0.00 N ATOM 308 CA ILE A 18 -5.538 4.679 -3.470 1.00 0.00 C ATOM 309 C ILE A 18 -6.284 5.819 -2.781 1.00 0.00 C ATOM 310 O ILE A 18 -6.450 6.898 -3.349 1.00 0.00 O ATOM 311 CB ILE A 18 -6.554 3.754 -4.172 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.517 3.139 -3.155 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.831 2.666 -4.954 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.598 2.287 -3.784 1.00 0.00 C ATOM 0 H ILE A 18 -4.859 2.940 -2.508 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.867 5.092 -4.224 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.137 4.352 -4.873 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.949 2.530 -2.451 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.984 3.938 -2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.562 2.022 -5.443 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.190 3.124 -5.707 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.223 2.071 -4.273 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.244 1.884 -3.004 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.191 2.896 -4.466 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.140 1.466 -4.336 1.00 0.00 H new ATOM 326 N GLN A 19 -6.727 5.571 -1.552 1.00 0.00 N ATOM 327 CA GLN A 19 -7.449 6.578 -0.785 1.00 0.00 C ATOM 328 C GLN A 19 -6.509 7.686 -0.317 1.00 0.00 C ATOM 329 O GLN A 19 -6.896 8.852 -0.242 1.00 0.00 O ATOM 330 CB GLN A 19 -8.135 5.935 0.421 1.00 0.00 C ATOM 331 CG GLN A 19 -9.182 4.899 0.044 1.00 0.00 C ATOM 332 CD GLN A 19 -10.582 5.478 -0.013 1.00 0.00 C ATOM 333 OE1 GLN A 19 -10.895 6.444 0.684 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.432 4.890 -0.845 1.00 0.00 N ATOM 0 H GLN A 19 -6.598 4.683 -1.068 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.206 7.018 -1.435 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.380 5.464 1.050 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.606 6.715 1.019 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -8.931 4.470 -0.926 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.159 4.085 0.768 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.129 4.092 -1.404 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.388 5.236 -0.926 1.00 0.00 H new ATOM 343 N TYR A 20 -5.274 7.311 0.000 1.00 0.00 N ATOM 344 CA TYR A 20 -4.279 8.270 0.467 1.00 0.00 C ATOM 345 C TYR A 20 -3.869 9.230 -0.647 1.00 0.00 C ATOM 346 O TYR A 20 -3.700 10.426 -0.415 1.00 0.00 O ATOM 347 CB TYR A 20 -3.046 7.536 1.001 1.00 0.00 C ATOM 348 CG TYR A 20 -3.097 7.268 2.488 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.497 8.257 3.378 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.745 6.026 3.002 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.545 8.016 4.738 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.791 5.777 4.360 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.191 6.775 5.224 1.00 0.00 C ATOM 354 OH TYR A 20 -3.237 6.530 6.578 1.00 0.00 O ATOM 0 H TYR A 20 -4.938 6.350 -0.058 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.728 8.853 1.271 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.941 6.588 0.473 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.157 8.126 0.777 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.775 9.230 3.001 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.430 5.242 2.329 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.858 8.796 5.417 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.515 4.806 4.743 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.435 5.583 6.732 1.00 0.00 H new ATOM 364 N LEU A 21 -3.707 8.700 -1.855 1.00 0.00 N ATOM 365 CA LEU A 21 -3.314 9.519 -2.998 1.00 0.00 C ATOM 366 C LEU A 21 -4.474 10.396 -3.458 1.00 0.00 C ATOM 367 O LEU A 21 -4.290 11.572 -3.773 1.00 0.00 O ATOM 368 CB LEU A 21 -2.832 8.645 -4.161 1.00 0.00 C ATOM 369 CG LEU A 21 -2.102 7.354 -3.767 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.655 6.167 -4.541 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.605 7.489 -4.005 1.00 0.00 C ATOM 0 H LEU A 21 -3.841 7.712 -2.068 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.491 10.159 -2.679 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.694 8.380 -4.774 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.167 9.240 -4.787 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.269 7.181 -2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.124 5.262 -4.247 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.717 6.052 -4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.521 6.335 -5.610 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.106 6.563 -3.719 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.421 7.690 -5.060 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.214 8.311 -3.406 1.00 0.00 H new ATOM 383 N SER A 22 -5.669 9.814 -3.498 1.00 0.00 N ATOM 384 CA SER A 22 -6.861 10.540 -3.923 1.00 0.00 C ATOM 385 C SER A 22 -7.194 11.664 -2.947 1.00 0.00 C ATOM 386 O SER A 22 -7.420 12.804 -3.353 1.00 0.00 O ATOM 387 CB SER A 22 -8.049 9.585 -4.043 1.00 0.00 C ATOM 388 OG SER A 22 -9.260 10.296 -4.225 1.00 0.00 O ATOM 0 H SER A 22 -5.837 8.841 -3.241 1.00 0.00 H new ATOM 0 HA SER A 22 -6.657 10.981 -4.899 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.892 8.908 -4.883 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.117 8.970 -3.146 1.00 0.00 H new ATOM 0 HG SER A 22 -10.003 9.662 -4.300 1.00 0.00 H new ATOM 394 N SER A 23 -7.227 11.335 -1.660 1.00 0.00 N ATOM 395 CA SER A 23 -7.536 12.319 -0.628 1.00 0.00 C ATOM 396 C SER A 23 -6.525 13.461 -0.643 1.00 0.00 C ATOM 397 O SER A 23 -6.853 14.596 -0.299 1.00 0.00 O ATOM 398 CB SER A 23 -7.553 11.655 0.750 1.00 0.00 C ATOM 399 OG SER A 23 -8.384 12.367 1.651 1.00 0.00 O ATOM 0 H SER A 23 -7.044 10.396 -1.307 1.00 0.00 H new ATOM 0 HA SER A 23 -8.523 12.730 -0.838 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.908 10.628 0.658 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.539 11.608 1.146 1.00 0.00 H new ATOM 0 HG SER A 23 -8.378 11.921 2.524 1.00 0.00 H new ATOM 405 N ASN A 24 -5.296 13.153 -1.042 1.00 0.00 N ATOM 406 CA ASN A 24 -4.239 14.154 -1.101 1.00 0.00 C ATOM 407 C ASN A 24 -2.966 13.566 -1.699 1.00 0.00 C ATOM 408 O ASN A 24 -2.765 12.351 -1.683 1.00 0.00 O ATOM 409 CB ASN A 24 -3.949 14.712 0.295 1.00 0.00 C ATOM 410 CG ASN A 24 -3.972 13.641 1.369 1.00 0.00 C ATOM 411 OD1 ASN A 24 -4.833 13.647 2.250 1.00 0.00 O ATOM 412 ND2 ASN A 24 -3.024 12.713 1.302 1.00 0.00 N ATOM 0 H ASN A 24 -5.008 12.218 -1.329 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.582 14.966 -1.743 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.973 15.197 0.292 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.686 15.478 0.536 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.990 11.968 1.997 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.330 12.746 0.555 1.00 0.00 H new ATOM 419 N ARG A 25 -2.109 14.433 -2.226 1.00 0.00 N ATOM 420 CA ARG A 25 -0.856 13.998 -2.829 1.00 0.00 C ATOM 421 C ARG A 25 0.066 13.380 -1.782 1.00 0.00 C ATOM 422 O ARG A 25 0.833 12.463 -2.077 1.00 0.00 O ATOM 423 CB ARG A 25 -0.155 15.175 -3.510 1.00 0.00 C ATOM 424 CG ARG A 25 -1.001 15.851 -4.578 1.00 0.00 C ATOM 425 CD ARG A 25 -0.387 15.695 -5.960 1.00 0.00 C ATOM 426 NE ARG A 25 -0.610 14.360 -6.511 1.00 0.00 N ATOM 427 CZ ARG A 25 -1.757 13.965 -7.057 1.00 0.00 C ATOM 428 NH1 ARG A 25 -2.789 14.797 -7.126 1.00 0.00 N ATOM 429 NH2 ARG A 25 -1.875 12.734 -7.536 1.00 0.00 N ATOM 0 H ARG A 25 -2.260 15.442 -2.248 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.087 13.240 -3.578 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.118 15.911 -2.754 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.772 14.823 -3.962 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.003 15.423 -4.574 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.106 16.910 -4.343 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.813 16.440 -6.632 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.684 15.890 -5.905 1.00 0.00 H new ATOM 0 HE ARG A 25 0.159 13.691 -6.475 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.705 15.745 -6.759 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.666 14.488 -7.546 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.086 12.089 -7.486 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.755 12.432 -7.954 1.00 0.00 H new ATOM 520 N ASP A 31 6.679 8.014 -4.187 1.00 0.00 N ATOM 521 CA ASP A 31 7.283 6.904 -4.914 1.00 0.00 C ATOM 522 C ASP A 31 7.067 5.589 -4.171 1.00 0.00 C ATOM 523 O ASP A 31 6.501 5.570 -3.078 1.00 0.00 O ATOM 524 CB ASP A 31 8.780 7.153 -5.117 1.00 0.00 C ATOM 525 CG ASP A 31 9.209 6.950 -6.558 1.00 0.00 C ATOM 526 OD1 ASP A 31 8.698 7.675 -7.436 1.00 0.00 O ATOM 527 OD2 ASP A 31 10.056 6.067 -6.805 1.00 0.00 O ATOM 0 HA ASP A 31 6.801 6.833 -5.889 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.022 8.170 -4.809 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.348 6.481 -4.473 1.00 0.00 H new ATOM 532 N THR A 32 7.520 4.492 -4.770 1.00 0.00 N ATOM 533 CA THR A 32 7.374 3.175 -4.160 1.00 0.00 C ATOM 534 C THR A 32 8.056 3.127 -2.797 1.00 0.00 C ATOM 535 O THR A 32 7.415 2.864 -1.779 1.00 0.00 O ATOM 536 CB THR A 32 7.960 2.098 -5.074 1.00 0.00 C ATOM 537 OG1 THR A 32 9.301 2.403 -5.417 1.00 0.00 O ATOM 538 CG2 THR A 32 7.186 1.919 -6.363 1.00 0.00 C ATOM 0 H THR A 32 7.990 4.489 -5.675 1.00 0.00 H new ATOM 0 HA THR A 32 6.310 2.984 -4.021 1.00 0.00 H new ATOM 0 HB THR A 32 7.900 1.172 -4.501 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.657 1.701 -6.000 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.655 1.140 -6.964 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.160 1.632 -6.134 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.185 2.856 -6.920 1.00 0.00 H new ATOM 546 N GLY A 33 9.360 3.383 -2.783 1.00 0.00 N ATOM 547 CA GLY A 33 10.107 3.364 -1.539 1.00 0.00 C ATOM 548 C GLY A 33 9.659 4.445 -0.576 1.00 0.00 C ATOM 549 O GLY A 33 9.618 4.228 0.635 1.00 0.00 O ATOM 0 H GLY A 33 9.913 3.603 -3.611 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.992 2.389 -1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.168 3.491 -1.754 1.00 0.00 H new ATOM 553 N ILE A 34 9.322 5.612 -1.115 1.00 0.00 N ATOM 554 CA ILE A 34 8.873 6.731 -0.295 1.00 0.00 C ATOM 555 C ILE A 34 7.511 6.444 0.328 1.00 0.00 C ATOM 556 O ILE A 34 7.299 6.682 1.517 1.00 0.00 O ATOM 557 CB ILE A 34 8.786 8.032 -1.118 1.00 0.00 C ATOM 558 CG1 ILE A 34 10.093 8.273 -1.875 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.464 9.213 -0.216 1.00 0.00 C ATOM 560 CD1 ILE A 34 10.080 9.529 -2.719 1.00 0.00 C ATOM 0 H ILE A 34 9.351 5.807 -2.116 1.00 0.00 H new ATOM 0 HA ILE A 34 9.611 6.860 0.496 1.00 0.00 H new ATOM 0 HB ILE A 34 7.981 7.928 -1.846 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.912 8.335 -1.159 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.295 7.416 -2.517 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.407 10.123 -0.814 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.508 9.043 0.279 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.247 9.321 0.535 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.038 9.636 -3.227 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.283 9.462 -3.459 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.910 10.395 -2.080 1.00 0.00 H new ATOM 572 N LEU A 35 6.592 5.931 -0.483 1.00 0.00 N ATOM 573 CA LEU A 35 5.250 5.610 -0.013 1.00 0.00 C ATOM 574 C LEU A 35 5.299 4.596 1.126 1.00 0.00 C ATOM 575 O LEU A 35 4.556 4.707 2.101 1.00 0.00 O ATOM 576 CB LEU A 35 4.401 5.062 -1.162 1.00 0.00 C ATOM 577 CG LEU A 35 2.911 4.907 -0.850 1.00 0.00 C ATOM 578 CD1 LEU A 35 2.298 6.249 -0.484 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.181 4.292 -2.035 1.00 0.00 C ATOM 0 H LEU A 35 6.753 5.729 -1.470 1.00 0.00 H new ATOM 0 HA LEU A 35 4.795 6.527 0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.510 5.724 -2.021 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.798 4.090 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 35 2.806 4.239 0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.238 6.118 -0.266 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.802 6.652 0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.413 6.941 -1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.122 4.189 -1.796 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.295 4.936 -2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.602 3.310 -2.252 1.00 0.00 H new ATOM 591 N ALA A 36 6.179 3.609 0.995 1.00 0.00 N ATOM 592 CA ALA A 36 6.327 2.574 2.011 1.00 0.00 C ATOM 593 C ALA A 36 6.658 3.179 3.371 1.00 0.00 C ATOM 594 O ALA A 36 6.023 2.859 4.376 1.00 0.00 O ATOM 595 CB ALA A 36 7.402 1.580 1.601 1.00 0.00 C ATOM 0 H ALA A 36 6.801 3.504 0.194 1.00 0.00 H new ATOM 0 HA ALA A 36 5.375 2.050 2.097 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.501 0.813 2.370 1.00 0.00 H new ATOM 0 HB2 ALA A 36 7.124 1.113 0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.353 2.100 1.483 1.00 0.00 H new ATOM 601 N SER A 37 7.656 4.056 3.395 1.00 0.00 N ATOM 602 CA SER A 37 8.073 4.706 4.632 1.00 0.00 C ATOM 603 C SER A 37 6.921 5.492 5.250 1.00 0.00 C ATOM 604 O SER A 37 6.681 5.416 6.455 1.00 0.00 O ATOM 605 CB SER A 37 9.257 5.637 4.370 1.00 0.00 C ATOM 606 OG SER A 37 10.246 4.997 3.584 1.00 0.00 O ATOM 0 H SER A 37 8.191 4.333 2.572 1.00 0.00 H new ATOM 0 HA SER A 37 8.378 3.930 5.334 1.00 0.00 H new ATOM 0 HB2 SER A 37 8.910 6.537 3.862 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.691 5.954 5.318 1.00 0.00 H new ATOM 0 HG SER A 37 10.991 5.614 3.430 1.00 0.00 H new ATOM 612 N ASP A 38 6.213 6.247 4.417 1.00 0.00 N ATOM 613 CA ASP A 38 5.087 7.048 4.882 1.00 0.00 C ATOM 614 C ASP A 38 3.940 6.158 5.351 1.00 0.00 C ATOM 615 O ASP A 38 3.382 6.365 6.428 1.00 0.00 O ATOM 616 CB ASP A 38 4.602 7.979 3.769 1.00 0.00 C ATOM 617 CG ASP A 38 3.519 8.929 4.242 1.00 0.00 C ATOM 618 OD1 ASP A 38 2.328 8.558 4.163 1.00 0.00 O ATOM 619 OD2 ASP A 38 3.861 10.042 4.692 1.00 0.00 O ATOM 0 H ASP A 38 6.399 6.321 3.417 1.00 0.00 H new ATOM 0 HA ASP A 38 5.426 7.647 5.727 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.445 8.555 3.387 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.222 7.382 2.940 1.00 0.00 H new ATOM 624 N LEU A 39 3.594 5.167 4.535 1.00 0.00 N ATOM 625 CA LEU A 39 2.512 4.246 4.867 1.00 0.00 C ATOM 626 C LEU A 39 2.806 3.506 6.169 1.00 0.00 C ATOM 627 O LEU A 39 1.920 3.324 7.003 1.00 0.00 O ATOM 628 CB LEU A 39 2.303 3.241 3.731 1.00 0.00 C ATOM 629 CG LEU A 39 0.846 2.869 3.455 1.00 0.00 C ATOM 630 CD1 LEU A 39 0.045 4.102 3.066 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.765 1.812 2.364 1.00 0.00 C ATOM 0 H LEU A 39 4.047 4.981 3.640 1.00 0.00 H new ATOM 0 HA LEU A 39 1.601 4.829 5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.736 3.652 2.819 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.856 2.331 3.965 1.00 0.00 H new ATOM 0 HG LEU A 39 0.416 2.455 4.367 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.990 3.818 2.873 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.077 4.828 3.879 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.473 4.545 2.167 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.279 1.558 2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.211 2.199 1.448 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.305 0.920 2.681 1.00 0.00 H new ATOM 643 N GLN A 40 4.053 3.080 6.335 1.00 0.00 N ATOM 644 CA GLN A 40 4.462 2.357 7.534 1.00 0.00 C ATOM 645 C GLN A 40 4.575 3.297 8.729 1.00 0.00 C ATOM 646 O GLN A 40 4.225 2.934 9.853 1.00 0.00 O ATOM 647 CB GLN A 40 5.798 1.650 7.297 1.00 0.00 C ATOM 648 CG GLN A 40 5.902 0.300 7.989 1.00 0.00 C ATOM 649 CD GLN A 40 7.060 0.231 8.965 1.00 0.00 C ATOM 650 OE1 GLN A 40 7.922 -0.641 8.863 1.00 0.00 O ATOM 651 NE2 GLN A 40 7.085 1.153 9.921 1.00 0.00 N ATOM 0 H GLN A 40 4.799 3.223 5.654 1.00 0.00 H new ATOM 0 HA GLN A 40 3.698 1.612 7.755 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.942 1.512 6.225 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.607 2.292 7.647 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.972 0.096 8.520 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.018 -0.481 7.238 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.350 1.858 9.969 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.840 1.156 10.607 1.00 0.00 H new ATOM 660 N ARG A 41 5.071 4.505 8.483 1.00 0.00 N ATOM 661 CA ARG A 41 5.234 5.495 9.542 1.00 0.00 C ATOM 662 C ARG A 41 3.901 5.798 10.220 1.00 0.00 C ATOM 663 O ARG A 41 3.816 5.852 11.447 1.00 0.00 O ATOM 664 CB ARG A 41 5.835 6.785 8.978 1.00 0.00 C ATOM 665 CG ARG A 41 6.233 7.788 10.047 1.00 0.00 C ATOM 666 CD ARG A 41 7.466 8.578 9.638 1.00 0.00 C ATOM 667 NE ARG A 41 8.272 8.972 10.791 1.00 0.00 N ATOM 668 CZ ARG A 41 7.956 9.974 11.609 1.00 0.00 C ATOM 669 NH1 ARG A 41 6.854 10.684 11.404 1.00 0.00 N ATOM 670 NH2 ARG A 41 8.745 10.266 12.635 1.00 0.00 N ATOM 0 H ARG A 41 5.367 4.822 7.560 1.00 0.00 H new ATOM 0 HA ARG A 41 5.913 5.080 10.287 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.712 6.536 8.380 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.113 7.249 8.307 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.405 8.473 10.231 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.428 7.265 10.983 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.073 7.978 8.960 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.160 9.468 9.088 1.00 0.00 H new ATOM 0 HE ARG A 41 9.127 8.449 10.980 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.244 10.463 10.617 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.617 11.451 12.034 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.593 9.723 12.797 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.503 11.033 13.262 1.00 0.00 H new ATOM 684 N LEU A 42 2.862 5.998 9.414 1.00 0.00 N ATOM 685 CA LEU A 42 1.536 6.296 9.943 1.00 0.00 C ATOM 686 C LEU A 42 0.852 5.031 10.453 1.00 0.00 C ATOM 687 O LEU A 42 0.131 5.065 11.451 1.00 0.00 O ATOM 688 CB LEU A 42 0.671 6.972 8.874 1.00 0.00 C ATOM 689 CG LEU A 42 0.590 6.237 7.534 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.595 5.288 7.519 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.491 7.232 6.387 1.00 0.00 C ATOM 0 H LEU A 42 2.913 5.959 8.396 1.00 0.00 H new ATOM 0 HA LEU A 42 1.656 6.981 10.783 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.339 7.087 9.268 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.060 7.974 8.696 1.00 0.00 H new ATOM 0 HG LEU A 42 1.501 5.652 7.405 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.637 4.774 6.559 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.484 4.555 8.318 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.515 5.853 7.669 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.434 6.693 5.441 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.404 7.842 6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.371 7.875 6.386 1.00 0.00 H new ATOM 929 N ARG A 56 7.553 -2.890 2.024 1.00 0.00 N ATOM 930 CA ARG A 56 7.971 -2.126 0.855 1.00 0.00 C ATOM 931 C ARG A 56 7.548 -2.834 -0.429 1.00 0.00 C ATOM 932 O ARG A 56 7.045 -2.205 -1.360 1.00 0.00 O ATOM 933 CB ARG A 56 9.488 -1.923 0.865 1.00 0.00 C ATOM 934 CG ARG A 56 9.913 -0.500 0.542 1.00 0.00 C ATOM 935 CD ARG A 56 11.424 -0.341 0.602 1.00 0.00 C ATOM 936 NE ARG A 56 11.817 0.944 1.173 1.00 0.00 N ATOM 937 CZ ARG A 56 13.031 1.199 1.658 1.00 0.00 C ATOM 938 NH1 ARG A 56 13.970 0.262 1.641 1.00 0.00 N ATOM 939 NH2 ARG A 56 13.305 2.396 2.160 1.00 0.00 N ATOM 0 HA ARG A 56 7.484 -1.151 0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.876 -2.195 1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.942 -2.602 0.143 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.557 -0.230 -0.452 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.446 0.189 1.246 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.850 -1.148 1.198 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.838 -0.433 -0.402 1.00 0.00 H new ATOM 0 HE ARG A 56 11.122 1.690 1.202 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.764 -0.659 1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.898 0.463 2.014 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.586 3.120 2.174 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.234 2.593 2.532 1.00 0.00 H new ATOM 953 N ILE A 57 7.753 -4.146 -0.468 1.00 0.00 N ATOM 954 CA ILE A 57 7.390 -4.942 -1.635 1.00 0.00 C ATOM 955 C ILE A 57 5.885 -4.902 -1.876 1.00 0.00 C ATOM 956 O ILE A 57 5.432 -4.801 -3.016 1.00 0.00 O ATOM 957 CB ILE A 57 7.838 -6.409 -1.480 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.329 -6.477 -1.147 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.535 -7.197 -2.749 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.706 -7.671 -0.298 1.00 0.00 C ATOM 0 H ILE A 57 8.168 -4.681 0.295 1.00 0.00 H new ATOM 0 HA ILE A 57 7.905 -4.505 -2.490 1.00 0.00 H new ATOM 0 HB ILE A 57 7.280 -6.857 -0.658 1.00 0.00 H new ATOM 0 HG12 ILE A 57 9.899 -6.507 -2.076 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.618 -5.565 -0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.858 -8.230 -2.622 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.463 -7.173 -2.945 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.067 -6.752 -3.590 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.778 -7.654 -0.102 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.163 -7.632 0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.449 -8.589 -0.826 1.00 0.00 H new ATOM 972 N GLN A 58 5.113 -4.980 -0.796 1.00 0.00 N ATOM 973 CA GLN A 58 3.659 -4.951 -0.896 1.00 0.00 C ATOM 974 C GLN A 58 3.189 -3.645 -1.526 1.00 0.00 C ATOM 975 O GLN A 58 2.350 -3.645 -2.426 1.00 0.00 O ATOM 976 CB GLN A 58 3.026 -5.125 0.486 1.00 0.00 C ATOM 977 CG GLN A 58 2.793 -6.578 0.868 1.00 0.00 C ATOM 978 CD GLN A 58 2.738 -6.785 2.368 1.00 0.00 C ATOM 979 OE1 GLN A 58 3.639 -6.369 3.097 1.00 0.00 O ATOM 980 NE2 GLN A 58 1.678 -7.432 2.838 1.00 0.00 N ATOM 0 H GLN A 58 5.470 -5.064 0.156 1.00 0.00 H new ATOM 0 HA GLN A 58 3.344 -5.777 -1.534 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.670 -4.660 1.233 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.074 -4.594 0.510 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.859 -6.921 0.423 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.590 -7.192 0.449 1.00 0.00 H new ATOM 0 HE21 GLN A 58 0.955 -7.759 2.197 1.00 0.00 H new ATOM 0 HE22 GLN A 58 1.587 -7.602 3.840 1.00 0.00 H new ATOM 989 N VAL A 59 3.744 -2.533 -1.055 1.00 0.00 N ATOM 990 CA VAL A 59 3.388 -1.222 -1.583 1.00 0.00 C ATOM 991 C VAL A 59 4.027 -0.999 -2.949 1.00 0.00 C ATOM 992 O VAL A 59 3.471 -0.305 -3.801 1.00 0.00 O ATOM 993 CB VAL A 59 3.814 -0.090 -0.626 1.00 0.00 C ATOM 994 CG1 VAL A 59 5.321 -0.099 -0.418 1.00 0.00 C ATOM 995 CG2 VAL A 59 3.348 1.260 -1.152 1.00 0.00 C ATOM 0 H VAL A 59 4.441 -2.514 -0.310 1.00 0.00 H new ATOM 0 HA VAL A 59 2.303 -1.200 -1.683 1.00 0.00 H new ATOM 0 HB VAL A 59 3.339 -0.261 0.340 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.600 0.708 0.260 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.623 -1.054 0.011 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.821 0.043 -1.376 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.658 2.046 -0.463 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.790 1.441 -2.132 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.261 1.261 -1.239 1.00 0.00 H new ATOM 1005 N GLU A 60 5.198 -1.597 -3.152 1.00 0.00 N ATOM 1006 CA GLU A 60 5.913 -1.472 -4.417 1.00 0.00 C ATOM 1007 C GLU A 60 5.052 -1.971 -5.572 1.00 0.00 C ATOM 1008 O GLU A 60 4.886 -1.284 -6.580 1.00 0.00 O ATOM 1009 CB GLU A 60 7.224 -2.260 -4.367 1.00 0.00 C ATOM 1010 CG GLU A 60 8.397 -1.459 -3.828 1.00 0.00 C ATOM 1011 CD GLU A 60 9.614 -2.322 -3.554 1.00 0.00 C ATOM 1012 OE1 GLU A 60 9.903 -3.218 -4.374 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.279 -2.100 -2.520 1.00 0.00 O ATOM 0 H GLU A 60 5.671 -2.173 -2.456 1.00 0.00 H new ATOM 0 HA GLU A 60 6.138 -0.418 -4.579 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.083 -3.144 -3.745 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.465 -2.611 -5.370 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.661 -0.681 -4.544 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.097 -0.957 -2.908 1.00 0.00 H new ATOM 1020 N LYS A 61 4.503 -3.171 -5.416 1.00 0.00 N ATOM 1021 CA LYS A 61 3.654 -3.764 -6.441 1.00 0.00 C ATOM 1022 C LYS A 61 2.280 -3.101 -6.449 1.00 0.00 C ATOM 1023 O LYS A 61 1.652 -2.962 -7.499 1.00 0.00 O ATOM 1024 CB LYS A 61 3.509 -5.269 -6.205 1.00 0.00 C ATOM 1025 CG LYS A 61 4.474 -6.110 -7.025 1.00 0.00 C ATOM 1026 CD LYS A 61 5.919 -5.738 -6.740 1.00 0.00 C ATOM 1027 CE LYS A 61 6.836 -6.946 -6.843 1.00 0.00 C ATOM 1028 NZ LYS A 61 8.194 -6.573 -7.326 1.00 0.00 N ATOM 0 H LYS A 61 4.632 -3.752 -4.588 1.00 0.00 H new ATOM 0 HA LYS A 61 4.124 -3.602 -7.411 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.666 -5.479 -5.147 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.488 -5.569 -6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.318 -7.165 -6.802 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.265 -5.974 -8.086 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.244 -4.972 -7.444 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.995 -5.306 -5.742 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.917 -7.425 -5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.398 -7.678 -7.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.788 -7.425 -7.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 8.120 -6.139 -8.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.623 -5.894 -6.665 1.00 0.00 H new ATOM 1042 N VAL A 62 1.823 -2.690 -5.270 1.00 0.00 N ATOM 1043 CA VAL A 62 0.527 -2.037 -5.137 1.00 0.00 C ATOM 1044 C VAL A 62 0.553 -0.645 -5.766 1.00 0.00 C ATOM 1045 O VAL A 62 -0.457 -0.165 -6.275 1.00 0.00 O ATOM 1046 CB VAL A 62 0.096 -1.939 -3.655 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.959 -0.856 -3.453 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.422 -3.285 -3.167 1.00 0.00 C ATOM 0 H VAL A 62 2.332 -2.798 -4.393 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.203 -2.649 -5.667 1.00 0.00 H new ATOM 0 HB VAL A 62 0.972 -1.663 -3.067 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.240 -0.813 -2.401 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.554 0.108 -3.760 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.838 -1.088 -4.054 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.722 -3.202 -2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.280 -3.584 -3.769 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.365 -4.033 -3.260 1.00 0.00 H new ATOM 1058 N PHE A 63 1.711 0.000 -5.722 1.00 0.00 N ATOM 1059 CA PHE A 63 1.859 1.336 -6.287 1.00 0.00 C ATOM 1060 C PHE A 63 1.723 1.301 -7.806 1.00 0.00 C ATOM 1061 O PHE A 63 1.120 2.191 -8.407 1.00 0.00 O ATOM 1062 CB PHE A 63 3.214 1.930 -5.898 1.00 0.00 C ATOM 1063 CG PHE A 63 3.375 3.369 -6.295 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.841 4.382 -5.515 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.061 3.710 -7.450 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.988 5.707 -5.877 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.211 5.033 -7.819 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.674 6.033 -7.031 1.00 0.00 C ATOM 0 H PHE A 63 2.560 -0.378 -5.302 1.00 0.00 H new ATOM 0 HA PHE A 63 1.066 1.965 -5.883 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.344 1.843 -4.819 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.006 1.343 -6.363 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.303 4.133 -4.612 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.483 2.932 -8.069 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.567 6.487 -5.259 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.747 5.285 -8.722 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.790 7.068 -7.317 1.00 0.00 H new ATOM 1078 N SER A 64 2.290 0.270 -8.423 1.00 0.00 N ATOM 1079 CA SER A 64 2.234 0.117 -9.872 1.00 0.00 C ATOM 1080 C SER A 64 0.851 -0.340 -10.328 1.00 0.00 C ATOM 1081 O SER A 64 0.366 0.074 -11.382 1.00 0.00 O ATOM 1082 CB SER A 64 3.292 -0.884 -10.340 1.00 0.00 C ATOM 1083 OG SER A 64 3.661 -0.644 -11.688 1.00 0.00 O ATOM 0 H SER A 64 2.795 -0.474 -7.941 1.00 0.00 H new ATOM 0 HA SER A 64 2.436 1.091 -10.318 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.172 -0.813 -9.701 1.00 0.00 H new ATOM 0 HB3 SER A 64 2.906 -1.899 -10.240 1.00 0.00 H new ATOM 0 HG SER A 64 4.339 -1.296 -11.963 1.00 0.00 H new ATOM 1089 N ILE A 65 0.227 -1.206 -9.535 1.00 0.00 N ATOM 1090 CA ILE A 65 -1.092 -1.733 -9.866 1.00 0.00 C ATOM 1091 C ILE A 65 -2.186 -0.683 -9.682 1.00 0.00 C ATOM 1092 O ILE A 65 -3.060 -0.540 -10.532 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.421 -2.986 -9.024 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.563 -3.774 -9.668 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.773 -2.606 -7.593 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.688 -5.190 -9.147 1.00 0.00 C ATOM 0 H ILE A 65 0.614 -1.557 -8.659 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.063 -2.014 -10.919 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.534 -3.619 -8.994 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.501 -3.247 -9.494 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.410 -3.804 -10.747 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.000 -3.507 -7.023 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.929 -2.090 -7.135 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.642 -1.949 -7.594 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.518 -5.690 -9.647 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.764 -5.734 -9.345 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.872 -5.168 -8.073 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.136 0.051 -8.574 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.137 1.080 -8.305 1.00 0.00 C ATOM 1110 C ILE A 66 -3.246 2.057 -9.472 1.00 0.00 C ATOM 1111 O ILE A 66 -4.330 2.550 -9.782 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.812 1.872 -7.023 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.432 2.523 -7.135 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.884 0.966 -5.804 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -1.051 3.343 -5.922 1.00 0.00 C ATOM 0 H ILE A 66 -1.420 -0.045 -7.854 1.00 0.00 H new ATOM 0 HA ILE A 66 -4.087 0.562 -8.170 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.555 2.661 -6.904 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.684 1.745 -7.288 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.411 3.163 -8.017 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.652 1.542 -4.908 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.888 0.551 -5.718 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.164 0.155 -5.911 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.061 3.775 -6.071 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.778 4.143 -5.780 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.039 2.703 -5.040 1.00 0.00 H new ATOM 1127 N SER A 67 -2.117 2.331 -10.113 1.00 0.00 N ATOM 1128 CA SER A 67 -2.084 3.250 -11.244 1.00 0.00 C ATOM 1129 C SER A 67 -2.658 2.602 -12.502 1.00 0.00 C ATOM 1130 O SER A 67 -3.444 3.217 -13.222 1.00 0.00 O ATOM 1131 CB SER A 67 -0.649 3.711 -11.508 1.00 0.00 C ATOM 1132 OG SER A 67 0.041 3.951 -10.295 1.00 0.00 O ATOM 0 H SER A 67 -1.211 1.930 -9.869 1.00 0.00 H new ATOM 0 HA SER A 67 -2.701 4.112 -10.992 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.121 2.953 -12.086 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.661 4.620 -12.109 1.00 0.00 H new ATOM 0 HG SER A 67 0.348 3.100 -9.919 1.00 0.00 H new ATOM 1138 N SER A 68 -2.251 1.366 -12.766 1.00 0.00 N ATOM 1139 CA SER A 68 -2.713 0.640 -13.946 1.00 0.00 C ATOM 1140 C SER A 68 -4.157 0.165 -13.793 1.00 0.00 C ATOM 1141 O SER A 68 -4.984 0.371 -14.680 1.00 0.00 O ATOM 1142 CB SER A 68 -1.800 -0.556 -14.220 1.00 0.00 C ATOM 1143 OG SER A 68 -0.748 -0.203 -15.101 1.00 0.00 O ATOM 0 H SER A 68 -1.601 0.844 -12.179 1.00 0.00 H new ATOM 0 HA SER A 68 -2.676 1.329 -14.789 1.00 0.00 H new ATOM 0 HB2 SER A 68 -1.385 -0.923 -13.281 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.382 -1.370 -14.651 1.00 0.00 H new ATOM 0 HG SER A 68 -0.178 -0.984 -15.259 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.450 -0.489 -12.674 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.790 -1.010 -12.423 1.00 0.00 C ATOM 1151 C GLU A 69 -6.821 0.113 -12.313 1.00 0.00 C ATOM 1152 O GLU A 69 -7.880 0.054 -12.938 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.805 -1.855 -11.145 1.00 0.00 C ATOM 1154 CG GLU A 69 -5.805 -3.352 -11.408 1.00 0.00 C ATOM 1155 CD GLU A 69 -6.770 -4.100 -10.508 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -6.950 -3.677 -9.347 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -7.346 -5.110 -10.964 1.00 0.00 O ATOM 0 H GLU A 69 -3.779 -0.671 -11.927 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.061 -1.636 -13.273 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.935 -1.600 -10.540 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -6.687 -1.597 -10.559 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -6.069 -3.535 -12.450 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -4.798 -3.743 -11.261 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.516 1.125 -11.508 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.430 2.246 -11.313 1.00 0.00 C ATOM 1166 C LYS A 70 -7.362 3.235 -12.475 1.00 0.00 C ATOM 1167 O LYS A 70 -8.383 3.774 -12.899 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.120 2.966 -10.000 1.00 0.00 C ATOM 1169 CG LYS A 70 -6.872 2.024 -8.832 1.00 0.00 C ATOM 1170 CD LYS A 70 -8.116 1.216 -8.493 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.607 1.511 -7.084 1.00 0.00 C ATOM 1172 NZ LYS A 70 -9.179 2.881 -6.969 1.00 0.00 N ATOM 0 H LYS A 70 -5.645 1.193 -10.981 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.441 1.841 -11.272 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.242 3.597 -10.140 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.951 3.627 -9.753 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -6.053 1.348 -9.076 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.561 2.599 -7.959 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.905 1.444 -9.209 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.897 0.152 -8.588 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -9.363 0.778 -6.802 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.780 1.403 -6.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -8.554 3.470 -6.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.264 3.302 -7.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.119 2.829 -6.528 1.00 0.00 H new ATOM 1186 N GLU A 71 -6.157 3.475 -12.979 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.966 4.408 -14.086 1.00 0.00 C ATOM 1188 C GLU A 71 -6.414 5.811 -13.692 1.00 0.00 C ATOM 1189 O GLU A 71 -7.125 5.991 -12.702 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.744 3.940 -15.318 1.00 0.00 C ATOM 1191 CG GLU A 71 -6.146 2.714 -15.988 1.00 0.00 C ATOM 1192 CD GLU A 71 -7.090 1.527 -15.983 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -7.977 1.476 -15.106 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -6.942 0.648 -16.858 1.00 0.00 O ATOM 0 H GLU A 71 -5.299 3.039 -12.641 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.903 4.436 -14.327 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.771 3.719 -15.026 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -6.786 4.754 -16.041 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -5.882 2.959 -17.017 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -5.222 2.441 -15.479 1.00 0.00 H new