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 -82:sc= 0.683 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.0443 K(o=0.73,f=-0.093) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -109:sc= -0.321 (180deg=-1.24) USER MOD Single : A 15 GLN : amide:sc= -0.0514 X(o=-0.051,f=-0.49) USER MOD Single : A 19 GLN : amide:sc= -0.338 K(o=-0.34,f=-2.2!) USER MOD Single : A 20 TYR OH : rot 130:sc= -0.756 USER MOD Single : A 22 SER OG : rot 88:sc= 0.292 USER MOD Single : A 32 THR OG1 : rot 129:sc= 1.25 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0326 X(o=-0.033,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.569 X(o=-0.57,f=-0.22) 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 58:sc= 0.799 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00809) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.268 -6.423 0.919 1.00 0.00 N ATOM 164 CA ARG A 11 -5.176 -5.602 0.125 1.00 0.00 C ATOM 165 C ARG A 11 -5.298 -4.198 0.708 1.00 0.00 C ATOM 166 O ARG A 11 -5.510 -3.230 -0.023 1.00 0.00 O ATOM 167 CB ARG A 11 -6.556 -6.256 0.048 1.00 0.00 C ATOM 168 CG ARG A 11 -7.301 -5.951 -1.241 1.00 0.00 C ATOM 169 CD ARG A 11 -6.771 -6.778 -2.402 1.00 0.00 C ATOM 170 NE ARG A 11 -7.839 -7.477 -3.110 1.00 0.00 N ATOM 171 CZ ARG A 11 -7.718 -7.962 -4.344 1.00 0.00 C ATOM 172 NH1 ARG A 11 -6.577 -7.826 -5.009 1.00 0.00 N ATOM 173 NH2 ARG A 11 -8.740 -8.585 -4.914 1.00 0.00 N ATOM 0 HA ARG A 11 -4.763 -5.522 -0.880 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.443 -7.336 0.146 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.156 -5.920 0.893 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.363 -6.153 -1.105 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.206 -4.891 -1.475 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.241 -6.128 -3.098 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.048 -7.504 -2.030 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.731 -7.601 -2.631 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.787 -7.348 -4.575 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.490 -8.200 -5.954 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.619 -8.693 -4.407 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.648 -8.957 -5.859 1.00 0.00 H new ATOM 187 N LYS A 12 -5.162 -4.093 2.026 1.00 0.00 N ATOM 188 CA LYS A 12 -5.260 -2.804 2.705 1.00 0.00 C ATOM 189 C LYS A 12 -4.278 -1.799 2.110 1.00 0.00 C ATOM 190 O LYS A 12 -4.572 -0.607 2.024 1.00 0.00 O ATOM 191 CB LYS A 12 -4.993 -2.969 4.202 1.00 0.00 C ATOM 192 CG LYS A 12 -6.254 -3.193 5.023 1.00 0.00 C ATOM 193 CD LYS A 12 -6.410 -4.653 5.421 1.00 0.00 C ATOM 194 CE LYS A 12 -5.987 -4.885 6.863 1.00 0.00 C ATOM 195 NZ LYS A 12 -5.396 -6.239 7.056 1.00 0.00 N ATOM 0 H LYS A 12 -4.984 -4.884 2.645 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.272 -2.424 2.564 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.317 -3.811 4.352 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.481 -2.080 4.572 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.221 -2.573 5.919 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.124 -2.877 4.448 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.449 -4.958 5.292 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.810 -5.278 4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.261 -4.127 7.155 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.850 -4.769 7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.120 -6.359 8.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.097 -6.963 6.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.557 -6.341 6.450 1.00 0.00 H new ATOM 209 N LEU A 13 -3.113 -2.288 1.697 1.00 0.00 N ATOM 210 CA LEU A 13 -2.090 -1.431 1.107 1.00 0.00 C ATOM 211 C LEU A 13 -2.640 -0.693 -0.109 1.00 0.00 C ATOM 212 O LEU A 13 -2.389 0.499 -0.289 1.00 0.00 O ATOM 213 CB LEU A 13 -0.868 -2.260 0.706 1.00 0.00 C ATOM 214 CG LEU A 13 0.476 -1.542 0.840 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.445 -0.205 0.114 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.831 -1.347 2.307 1.00 0.00 C ATOM 0 H LEU A 13 -2.854 -3.272 1.760 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.790 -0.696 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.843 -3.162 1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.989 -2.581 -0.329 1.00 0.00 H new ATOM 0 HG LEU A 13 1.245 -2.162 0.379 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.410 0.290 0.221 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.237 -0.370 -0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.335 0.424 0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.790 -0.835 2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.060 -0.748 2.792 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.898 -2.318 2.797 1.00 0.00 H new ATOM 228 N LYS A 14 -3.395 -1.407 -0.937 1.00 0.00 N ATOM 229 CA LYS A 14 -3.982 -0.819 -2.133 1.00 0.00 C ATOM 230 C LYS A 14 -5.157 0.084 -1.773 1.00 0.00 C ATOM 231 O LYS A 14 -5.214 1.241 -2.190 1.00 0.00 O ATOM 232 CB LYS A 14 -4.448 -1.914 -3.094 1.00 0.00 C ATOM 233 CG LYS A 14 -4.588 -1.441 -4.532 1.00 0.00 C ATOM 234 CD LYS A 14 -5.459 -2.384 -5.347 1.00 0.00 C ATOM 235 CE LYS A 14 -6.893 -2.398 -4.840 1.00 0.00 C ATOM 236 NZ LYS A 14 -7.171 -3.592 -3.995 1.00 0.00 N ATOM 0 H LYS A 14 -3.614 -2.394 -0.801 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.216 -0.218 -2.622 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.740 -2.742 -3.060 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.408 -2.301 -2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.021 -0.441 -4.546 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.601 -1.368 -4.990 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.445 -2.080 -6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.046 -3.392 -5.302 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.083 -1.493 -4.263 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.578 -2.386 -5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.798 -4.243 -4.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.277 -4.075 -3.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.632 -3.293 -3.112 1.00 0.00 H new ATOM 250 N GLN A 15 -6.092 -0.454 -0.995 1.00 0.00 N ATOM 251 CA GLN A 15 -7.270 0.297 -0.576 1.00 0.00 C ATOM 252 C GLN A 15 -6.876 1.564 0.178 1.00 0.00 C ATOM 253 O GLN A 15 -7.386 2.650 -0.103 1.00 0.00 O ATOM 254 CB GLN A 15 -8.166 -0.575 0.306 1.00 0.00 C ATOM 255 CG GLN A 15 -9.598 -0.073 0.404 1.00 0.00 C ATOM 256 CD GLN A 15 -10.520 -0.742 -0.597 1.00 0.00 C ATOM 257 OE1 GLN A 15 -11.073 -0.089 -1.482 1.00 0.00 O ATOM 258 NE2 GLN A 15 -10.688 -2.052 -0.462 1.00 0.00 N ATOM 0 H GLN A 15 -6.056 -1.410 -0.641 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.819 0.588 -1.471 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.172 -1.591 -0.089 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.738 -0.625 1.307 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.973 -0.250 1.412 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.613 1.005 0.243 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.210 -2.553 0.287 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.296 -2.557 -1.107 1.00 0.00 H new ATOM 267 N ARG A 16 -5.970 1.421 1.138 1.00 0.00 N ATOM 268 CA ARG A 16 -5.513 2.556 1.930 1.00 0.00 C ATOM 269 C ARG A 16 -4.793 3.575 1.056 1.00 0.00 C ATOM 270 O ARG A 16 -4.986 4.782 1.204 1.00 0.00 O ATOM 271 CB ARG A 16 -4.587 2.084 3.054 1.00 0.00 C ATOM 272 CG ARG A 16 -4.552 3.026 4.247 1.00 0.00 C ATOM 273 CD ARG A 16 -5.785 2.864 5.123 1.00 0.00 C ATOM 274 NE ARG A 16 -5.448 2.359 6.452 1.00 0.00 N ATOM 275 CZ ARG A 16 -6.285 2.377 7.487 1.00 0.00 C ATOM 276 NH1 ARG A 16 -7.510 2.873 7.351 1.00 0.00 N ATOM 277 NH2 ARG A 16 -5.899 1.899 8.662 1.00 0.00 N ATOM 0 H ARG A 16 -5.538 0.531 1.387 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.388 3.035 2.369 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.909 1.098 3.389 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.577 1.973 2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.657 2.833 4.838 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.486 4.056 3.897 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.292 3.824 5.218 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.485 2.181 4.642 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.516 1.970 6.595 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.813 3.243 6.450 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.147 2.884 8.148 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.960 1.517 8.774 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.541 1.913 9.454 1.00 0.00 H new ATOM 291 N VAL A 17 -3.958 3.083 0.145 1.00 0.00 N ATOM 292 CA VAL A 17 -3.209 3.957 -0.750 1.00 0.00 C ATOM 293 C VAL A 17 -4.144 4.712 -1.691 1.00 0.00 C ATOM 294 O VAL A 17 -4.078 5.937 -1.787 1.00 0.00 O ATOM 295 CB VAL A 17 -2.172 3.156 -1.574 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.729 3.927 -2.810 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.971 2.803 -0.712 1.00 0.00 C ATOM 0 H VAL A 17 -3.784 2.087 0.008 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.679 4.679 -0.129 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.650 2.235 -1.909 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.001 3.336 -3.366 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.593 4.127 -3.443 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.275 4.871 -2.507 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.250 2.240 -1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.504 3.718 -0.346 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.296 2.198 0.134 1.00 0.00 H new ATOM 307 N ILE A 18 -5.014 3.982 -2.383 1.00 0.00 N ATOM 308 CA ILE A 18 -5.952 4.604 -3.312 1.00 0.00 C ATOM 309 C ILE A 18 -6.770 5.690 -2.622 1.00 0.00 C ATOM 310 O ILE A 18 -7.078 6.722 -3.218 1.00 0.00 O ATOM 311 CB ILE A 18 -6.905 3.567 -3.942 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.753 2.888 -2.865 1.00 0.00 C ATOM 313 CG2 ILE A 18 -6.115 2.533 -4.731 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.852 2.011 -3.427 1.00 0.00 C ATOM 0 H ILE A 18 -5.089 2.967 -2.319 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.356 5.054 -4.106 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.576 4.087 -4.626 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.105 2.283 -2.231 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.199 3.653 -2.229 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.801 1.808 -5.170 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.556 3.030 -5.524 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.421 2.019 -4.065 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.413 1.561 -2.608 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.523 2.615 -4.038 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.412 1.224 -4.040 1.00 0.00 H new ATOM 326 N GLN A 19 -7.111 5.454 -1.360 1.00 0.00 N ATOM 327 CA GLN A 19 -7.885 6.416 -0.586 1.00 0.00 C ATOM 328 C GLN A 19 -7.033 7.628 -0.219 1.00 0.00 C ATOM 329 O GLN A 19 -7.539 8.744 -0.104 1.00 0.00 O ATOM 330 CB GLN A 19 -8.432 5.760 0.685 1.00 0.00 C ATOM 331 CG GLN A 19 -9.562 4.777 0.423 1.00 0.00 C ATOM 332 CD GLN A 19 -10.769 5.025 1.308 1.00 0.00 C ATOM 333 OE1 GLN A 19 -10.960 6.126 1.823 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.590 3.997 1.489 1.00 0.00 N ATOM 0 H GLN A 19 -6.863 4.605 -0.852 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.720 6.752 -1.201 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.620 5.241 1.194 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.787 6.537 1.361 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.863 4.845 -0.622 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.200 3.762 0.585 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.392 3.102 1.042 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.418 4.103 2.075 1.00 0.00 H new ATOM 343 N TYR A 20 -5.736 7.398 -0.035 1.00 0.00 N ATOM 344 CA TYR A 20 -4.812 8.469 0.323 1.00 0.00 C ATOM 345 C TYR A 20 -4.508 9.360 -0.878 1.00 0.00 C ATOM 346 O TYR A 20 -4.408 10.579 -0.747 1.00 0.00 O ATOM 347 CB TYR A 20 -3.512 7.886 0.882 1.00 0.00 C ATOM 348 CG TYR A 20 -3.471 7.823 2.393 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.936 8.882 3.165 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.970 6.705 3.049 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.902 8.828 4.545 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.934 6.644 4.429 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.401 7.707 5.172 1.00 0.00 C ATOM 354 OH TYR A 20 -3.366 7.650 6.547 1.00 0.00 O ATOM 0 H TYR A 20 -5.301 6.480 -0.128 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.289 9.079 1.090 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.374 6.882 0.482 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.674 8.488 0.530 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.330 9.761 2.678 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.603 5.870 2.471 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.266 9.660 5.130 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.542 5.767 4.923 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.766 6.808 6.850 1.00 0.00 H new ATOM 364 N LEU A 21 -4.358 8.745 -2.047 1.00 0.00 N ATOM 365 CA LEU A 21 -4.062 9.490 -3.267 1.00 0.00 C ATOM 366 C LEU A 21 -5.291 10.256 -3.746 1.00 0.00 C ATOM 367 O LEU A 21 -5.201 11.429 -4.110 1.00 0.00 O ATOM 368 CB LEU A 21 -3.574 8.548 -4.373 1.00 0.00 C ATOM 369 CG LEU A 21 -2.648 7.417 -3.914 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.999 6.119 -4.624 1.00 0.00 C ATOM 371 CD2 LEU A 21 -1.192 7.778 -4.162 1.00 0.00 C ATOM 0 H LEU A 21 -4.436 7.736 -2.176 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.271 10.204 -3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.443 8.107 -4.861 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.052 9.139 -5.126 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.789 7.276 -2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.331 5.327 -4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.030 5.847 -4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.888 6.252 -5.700 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.553 6.961 -3.829 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.036 7.949 -5.227 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.942 8.683 -3.608 1.00 0.00 H new ATOM 383 N SER A 22 -6.439 9.585 -3.745 1.00 0.00 N ATOM 384 CA SER A 22 -7.686 10.203 -4.181 1.00 0.00 C ATOM 385 C SER A 22 -8.023 11.418 -3.322 1.00 0.00 C ATOM 386 O SER A 22 -8.314 12.496 -3.843 1.00 0.00 O ATOM 387 CB SER A 22 -8.830 9.189 -4.119 1.00 0.00 C ATOM 388 OG SER A 22 -8.718 8.228 -5.154 1.00 0.00 O ATOM 0 H SER A 22 -6.531 8.614 -3.447 1.00 0.00 H new ATOM 0 HA SER A 22 -7.556 10.534 -5.211 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.823 8.688 -3.151 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.785 9.708 -4.203 1.00 0.00 H new ATOM 0 HG SER A 22 -8.156 7.485 -4.851 1.00 0.00 H new ATOM 394 N SER A 23 -7.984 11.236 -2.007 1.00 0.00 N ATOM 395 CA SER A 23 -8.286 12.319 -1.078 1.00 0.00 C ATOM 396 C SER A 23 -7.301 13.471 -1.243 1.00 0.00 C ATOM 397 O SER A 23 -7.647 14.633 -1.025 1.00 0.00 O ATOM 398 CB SER A 23 -8.251 11.807 0.364 1.00 0.00 C ATOM 399 OG SER A 23 -8.240 12.882 1.288 1.00 0.00 O ATOM 0 H SER A 23 -7.747 10.350 -1.560 1.00 0.00 H new ATOM 0 HA SER A 23 -9.287 12.686 -1.303 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.118 11.173 0.549 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.366 11.188 0.512 1.00 0.00 H new ATOM 0 HG SER A 23 -7.325 13.217 1.389 1.00 0.00 H new ATOM 405 N ASN A 24 -6.073 13.142 -1.629 1.00 0.00 N ATOM 406 CA ASN A 24 -5.037 14.150 -1.824 1.00 0.00 C ATOM 407 C ASN A 24 -3.764 13.522 -2.384 1.00 0.00 C ATOM 408 O ASN A 24 -3.576 12.308 -2.313 1.00 0.00 O ATOM 409 CB ASN A 24 -4.729 14.865 -0.505 1.00 0.00 C ATOM 410 CG ASN A 24 -4.710 13.919 0.682 1.00 0.00 C ATOM 411 OD1 ASN A 24 -5.556 14.005 1.573 1.00 0.00 O ATOM 412 ND2 ASN A 24 -3.743 13.009 0.700 1.00 0.00 N ATOM 0 H ASN A 24 -5.771 12.185 -1.813 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.410 14.879 -2.544 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.763 15.363 -0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.475 15.641 -0.334 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.681 12.346 1.473 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.062 12.973 -0.059 1.00 0.00 H new ATOM 419 N ARG A 25 -2.894 14.358 -2.940 1.00 0.00 N ATOM 420 CA ARG A 25 -1.638 13.883 -3.511 1.00 0.00 C ATOM 421 C ARG A 25 -0.752 13.265 -2.434 1.00 0.00 C ATOM 422 O ARG A 25 -0.111 12.239 -2.659 1.00 0.00 O ATOM 423 CB ARG A 25 -0.899 15.033 -4.197 1.00 0.00 C ATOM 424 CG ARG A 25 0.383 14.603 -4.891 1.00 0.00 C ATOM 425 CD ARG A 25 0.758 15.560 -6.010 1.00 0.00 C ATOM 426 NE ARG A 25 1.679 14.952 -6.966 1.00 0.00 N ATOM 427 CZ ARG A 25 1.926 15.448 -8.178 1.00 0.00 C ATOM 428 NH1 ARG A 25 1.322 16.558 -8.583 1.00 0.00 N ATOM 429 NH2 ARG A 25 2.779 14.832 -8.985 1.00 0.00 N ATOM 0 H ARG A 25 -3.034 15.366 -3.008 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.870 13.117 -4.251 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.562 15.494 -4.929 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.663 15.796 -3.455 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.194 14.556 -4.164 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.260 13.599 -5.296 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.145 15.881 -6.530 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.215 16.453 -5.585 1.00 0.00 H new ATOM 0 HE ARG A 25 2.162 14.097 -6.690 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.665 17.036 -7.966 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.514 16.934 -9.512 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.246 13.979 -8.678 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.968 15.211 -9.913 1.00 0.00 H new ATOM 520 N ASP A 31 7.504 8.094 -3.956 1.00 0.00 N ATOM 521 CA ASP A 31 7.879 6.931 -4.754 1.00 0.00 C ATOM 522 C ASP A 31 7.408 5.643 -4.088 1.00 0.00 C ATOM 523 O ASP A 31 6.808 5.670 -3.013 1.00 0.00 O ATOM 524 CB ASP A 31 9.395 6.894 -4.957 1.00 0.00 C ATOM 525 CG ASP A 31 9.778 6.575 -6.389 1.00 0.00 C ATOM 526 OD1 ASP A 31 9.503 7.409 -7.276 1.00 0.00 O ATOM 527 OD2 ASP A 31 10.353 5.491 -6.622 1.00 0.00 O ATOM 0 HA ASP A 31 7.393 7.013 -5.726 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.820 7.857 -4.676 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.830 6.148 -4.292 1.00 0.00 H new ATOM 532 N THR A 32 7.683 4.513 -4.733 1.00 0.00 N ATOM 533 CA THR A 32 7.286 3.213 -4.204 1.00 0.00 C ATOM 534 C THR A 32 7.893 2.979 -2.824 1.00 0.00 C ATOM 535 O THR A 32 7.174 2.754 -1.850 1.00 0.00 O ATOM 536 CB THR A 32 7.715 2.097 -5.156 1.00 0.00 C ATOM 537 OG1 THR A 32 8.946 2.416 -5.782 1.00 0.00 O ATOM 538 CG2 THR A 32 6.705 1.819 -6.247 1.00 0.00 C ATOM 0 H THR A 32 8.179 4.472 -5.623 1.00 0.00 H new ATOM 0 HA THR A 32 6.200 3.204 -4.111 1.00 0.00 H new ATOM 0 HB THR A 32 7.807 1.207 -4.533 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.568 1.666 -5.681 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.072 1.017 -6.887 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.758 1.521 -5.798 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.556 2.719 -6.843 1.00 0.00 H new ATOM 546 N GLY A 33 9.218 3.035 -2.749 1.00 0.00 N ATOM 547 CA GLY A 33 9.898 2.828 -1.484 1.00 0.00 C ATOM 548 C GLY A 33 9.531 3.873 -0.451 1.00 0.00 C ATOM 549 O GLY A 33 9.460 3.579 0.743 1.00 0.00 O ATOM 0 H GLY A 33 9.833 3.220 -3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.650 1.839 -1.099 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.976 2.846 -1.647 1.00 0.00 H new ATOM 553 N ILE A 34 9.298 5.100 -0.910 1.00 0.00 N ATOM 554 CA ILE A 34 8.935 6.193 -0.016 1.00 0.00 C ATOM 555 C ILE A 34 7.521 6.016 0.524 1.00 0.00 C ATOM 556 O ILE A 34 7.270 6.211 1.714 1.00 0.00 O ATOM 557 CB ILE A 34 9.034 7.556 -0.728 1.00 0.00 C ATOM 558 CG1 ILE A 34 10.388 7.695 -1.425 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.825 8.690 0.265 1.00 0.00 C ATOM 560 CD1 ILE A 34 10.557 9.006 -2.163 1.00 0.00 C ATOM 0 H ILE A 34 9.354 5.361 -1.894 1.00 0.00 H new ATOM 0 HA ILE A 34 9.642 6.171 0.813 1.00 0.00 H new ATOM 0 HB ILE A 34 8.250 7.612 -1.483 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.181 7.600 -0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.511 6.872 -2.130 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.898 9.646 -0.254 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.839 8.598 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.588 8.639 1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.540 9.035 -2.633 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.786 9.095 -2.929 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.467 9.834 -1.460 1.00 0.00 H new ATOM 572 N LEU A 35 6.598 5.643 -0.356 1.00 0.00 N ATOM 573 CA LEU A 35 5.209 5.439 0.032 1.00 0.00 C ATOM 574 C LEU A 35 5.093 4.349 1.092 1.00 0.00 C ATOM 575 O LEU A 35 4.333 4.481 2.051 1.00 0.00 O ATOM 576 CB LEU A 35 4.363 5.070 -1.188 1.00 0.00 C ATOM 577 CG LEU A 35 2.884 5.450 -1.091 1.00 0.00 C ATOM 578 CD1 LEU A 35 2.124 4.947 -2.309 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.274 4.897 0.187 1.00 0.00 C ATOM 0 H LEU A 35 6.788 5.476 -1.344 1.00 0.00 H new ATOM 0 HA LEU A 35 4.838 6.373 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.790 5.554 -2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.436 3.995 -1.350 1.00 0.00 H new ATOM 0 HG LEU A 35 2.808 6.537 -1.064 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.074 5.226 -2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.545 5.392 -3.210 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.207 3.862 -2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.222 5.177 0.239 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.361 3.810 0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.801 5.306 1.049 1.00 0.00 H new ATOM 591 N ALA A 36 5.850 3.272 0.912 1.00 0.00 N ATOM 592 CA ALA A 36 5.832 2.157 1.852 1.00 0.00 C ATOM 593 C ALA A 36 6.188 2.616 3.262 1.00 0.00 C ATOM 594 O ALA A 36 5.486 2.302 4.224 1.00 0.00 O ATOM 595 CB ALA A 36 6.787 1.065 1.394 1.00 0.00 C ATOM 0 H ALA A 36 6.484 3.147 0.123 1.00 0.00 H new ATOM 0 HA ALA A 36 4.820 1.754 1.876 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.763 0.239 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.484 0.706 0.410 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.799 1.467 1.338 1.00 0.00 H new ATOM 601 N SER A 37 7.282 3.360 3.378 1.00 0.00 N ATOM 602 CA SER A 37 7.733 3.861 4.671 1.00 0.00 C ATOM 603 C SER A 37 6.706 4.815 5.275 1.00 0.00 C ATOM 604 O SER A 37 6.342 4.692 6.445 1.00 0.00 O ATOM 605 CB SER A 37 9.082 4.568 4.525 1.00 0.00 C ATOM 606 OG SER A 37 10.144 3.735 4.954 1.00 0.00 O ATOM 0 H SER A 37 7.873 3.630 2.592 1.00 0.00 H new ATOM 0 HA SER A 37 7.848 3.010 5.342 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.236 4.852 3.484 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.079 5.488 5.109 1.00 0.00 H new ATOM 0 HG SER A 37 10.995 4.210 4.849 1.00 0.00 H new ATOM 612 N ASP A 38 6.243 5.766 4.469 1.00 0.00 N ATOM 613 CA ASP A 38 5.259 6.742 4.925 1.00 0.00 C ATOM 614 C ASP A 38 3.985 6.053 5.403 1.00 0.00 C ATOM 615 O ASP A 38 3.471 6.355 6.479 1.00 0.00 O ATOM 616 CB ASP A 38 4.930 7.725 3.800 1.00 0.00 C ATOM 617 CG ASP A 38 5.946 8.845 3.697 1.00 0.00 C ATOM 618 OD1 ASP A 38 6.313 9.413 4.746 1.00 0.00 O ATOM 619 OD2 ASP A 38 6.375 9.155 2.565 1.00 0.00 O ATOM 0 H ASP A 38 6.533 5.881 3.498 1.00 0.00 H new ATOM 0 HA ASP A 38 5.689 7.288 5.765 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.888 7.188 2.852 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.941 8.150 3.970 1.00 0.00 H new ATOM 624 N LEU A 39 3.481 5.125 4.596 1.00 0.00 N ATOM 625 CA LEU A 39 2.267 4.393 4.939 1.00 0.00 C ATOM 626 C LEU A 39 2.441 3.637 6.253 1.00 0.00 C ATOM 627 O LEU A 39 1.536 3.605 7.087 1.00 0.00 O ATOM 628 CB LEU A 39 1.900 3.420 3.816 1.00 0.00 C ATOM 629 CG LEU A 39 0.408 3.331 3.495 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.154 4.709 3.175 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.171 2.372 2.337 1.00 0.00 C ATOM 0 H LEU A 39 3.894 4.862 3.701 1.00 0.00 H new ATOM 0 HA LEU A 39 1.458 5.113 5.062 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.433 3.715 2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.257 2.426 4.086 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.112 2.947 4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.217 4.625 2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.016 5.366 4.033 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.368 5.124 2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.896 2.320 2.121 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.703 2.728 1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.536 1.381 2.605 1.00 0.00 H new ATOM 643 N GLN A 40 3.610 3.031 6.429 1.00 0.00 N ATOM 644 CA GLN A 40 3.906 2.276 7.641 1.00 0.00 C ATOM 645 C GLN A 40 4.161 3.209 8.820 1.00 0.00 C ATOM 646 O GLN A 40 3.821 2.892 9.960 1.00 0.00 O ATOM 647 CB GLN A 40 5.119 1.372 7.420 1.00 0.00 C ATOM 648 CG GLN A 40 5.245 0.259 8.448 1.00 0.00 C ATOM 649 CD GLN A 40 6.687 -0.129 8.713 1.00 0.00 C ATOM 650 OE1 GLN A 40 7.100 -0.281 9.862 1.00 0.00 O ATOM 651 NE2 GLN A 40 7.460 -0.293 7.645 1.00 0.00 N ATOM 0 H GLN A 40 4.369 3.048 5.747 1.00 0.00 H new ATOM 0 HA GLN A 40 3.038 1.659 7.873 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.056 0.931 6.425 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.023 1.980 7.443 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.781 0.577 9.381 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.695 -0.616 8.100 1.00 0.00 H new ATOM 0 HE21 GLN A 40 7.075 -0.156 6.711 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.439 -0.556 7.759 1.00 0.00 H new ATOM 660 N ARG A 41 4.767 4.360 8.541 1.00 0.00 N ATOM 661 CA ARG A 41 5.069 5.335 9.582 1.00 0.00 C ATOM 662 C ARG A 41 3.795 5.822 10.263 1.00 0.00 C ATOM 663 O ARG A 41 3.711 5.859 11.490 1.00 0.00 O ATOM 664 CB ARG A 41 5.832 6.523 8.991 1.00 0.00 C ATOM 665 CG ARG A 41 6.857 7.120 9.943 1.00 0.00 C ATOM 666 CD ARG A 41 8.263 7.046 9.368 1.00 0.00 C ATOM 667 NE ARG A 41 8.578 8.209 8.543 1.00 0.00 N ATOM 668 CZ ARG A 41 9.568 8.242 7.654 1.00 0.00 C ATOM 669 NH1 ARG A 41 10.340 7.177 7.471 1.00 0.00 N ATOM 670 NH2 ARG A 41 9.786 9.340 6.945 1.00 0.00 N ATOM 0 H ARG A 41 5.058 4.639 7.604 1.00 0.00 H new ATOM 0 HA ARG A 41 5.693 4.846 10.330 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.337 6.203 8.080 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.119 7.297 8.705 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.601 8.159 10.149 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.824 6.589 10.894 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.984 6.973 10.182 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.363 6.140 8.771 1.00 0.00 H new ATOM 0 HE ARG A 41 8.005 9.046 8.655 1.00 0.00 H new ATOM 0 HH11 ARG A 41 10.176 6.329 8.013 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.097 7.207 6.788 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.195 10.160 7.080 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.545 9.365 6.264 1.00 0.00 H new ATOM 684 N LEU A 42 2.805 6.196 9.459 1.00 0.00 N ATOM 685 CA LEU A 42 1.534 6.679 9.988 1.00 0.00 C ATOM 686 C LEU A 42 0.738 5.541 10.623 1.00 0.00 C ATOM 687 O LEU A 42 -0.062 5.763 11.530 1.00 0.00 O ATOM 688 CB LEU A 42 0.710 7.348 8.886 1.00 0.00 C ATOM 689 CG LEU A 42 0.606 6.563 7.574 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.757 5.901 7.453 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.862 7.478 6.384 1.00 0.00 C ATOM 0 H LEU A 42 2.858 6.174 8.441 1.00 0.00 H new ATOM 0 HA LEU A 42 1.752 7.418 10.759 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.297 7.524 9.265 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.145 8.324 8.672 1.00 0.00 H new ATOM 0 HG LEU A 42 1.367 5.783 7.580 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.811 5.349 6.515 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.904 5.215 8.287 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.535 6.664 7.470 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.784 6.904 5.461 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.124 8.280 6.376 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.862 7.906 6.462 1.00 0.00 H new ATOM 929 N ARG A 56 7.732 -3.606 2.102 1.00 0.00 N ATOM 930 CA ARG A 56 8.144 -2.603 1.127 1.00 0.00 C ATOM 931 C ARG A 56 7.799 -3.053 -0.289 1.00 0.00 C ATOM 932 O ARG A 56 7.313 -2.265 -1.100 1.00 0.00 O ATOM 933 CB ARG A 56 9.646 -2.337 1.240 1.00 0.00 C ATOM 934 CG ARG A 56 10.022 -0.879 1.030 1.00 0.00 C ATOM 935 CD ARG A 56 10.048 -0.117 2.344 1.00 0.00 C ATOM 936 NE ARG A 56 11.296 -0.326 3.073 1.00 0.00 N ATOM 937 CZ ARG A 56 12.439 0.291 2.778 1.00 0.00 C ATOM 938 NH1 ARG A 56 12.496 1.154 1.771 1.00 0.00 N ATOM 939 NH2 ARG A 56 13.529 0.044 3.492 1.00 0.00 N ATOM 0 HA ARG A 56 7.604 -1.680 1.339 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.990 -2.654 2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.171 -2.949 0.506 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.001 -0.819 0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.308 -0.412 0.351 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.916 0.947 2.149 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.209 -0.434 2.963 1.00 0.00 H new ATOM 0 HE ARG A 56 11.292 -0.983 3.853 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.661 1.348 1.218 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.374 1.623 1.550 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.492 -0.618 4.267 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.404 0.516 3.266 1.00 0.00 H new ATOM 953 N ILE A 57 8.053 -4.326 -0.578 1.00 0.00 N ATOM 954 CA ILE A 57 7.766 -4.880 -1.894 1.00 0.00 C ATOM 955 C ILE A 57 6.275 -4.804 -2.202 1.00 0.00 C ATOM 956 O ILE A 57 5.878 -4.484 -3.322 1.00 0.00 O ATOM 957 CB ILE A 57 8.231 -6.347 -2.002 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.698 -6.472 -1.589 1.00 0.00 C ATOM 959 CG2 ILE A 57 8.028 -6.865 -3.419 1.00 0.00 C ATOM 960 CD1 ILE A 57 10.009 -7.753 -0.845 1.00 0.00 C ATOM 0 H ILE A 57 8.456 -4.991 0.082 1.00 0.00 H new ATOM 0 HA ILE A 57 8.317 -4.282 -2.620 1.00 0.00 H new ATOM 0 HB ILE A 57 7.630 -6.953 -1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 57 10.324 -6.417 -2.480 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.964 -5.622 -0.960 1.00 0.00 H new ATOM 0 HG21 ILE A 57 8.361 -7.901 -3.479 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.971 -6.808 -3.679 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.606 -6.257 -4.115 1.00 0.00 H new ATOM 0 HD11 ILE A 57 11.067 -7.774 -0.583 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.409 -7.801 0.064 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.775 -8.608 -1.479 1.00 0.00 H new ATOM 972 N GLN A 58 5.452 -5.099 -1.200 1.00 0.00 N ATOM 973 CA GLN A 58 4.004 -5.060 -1.365 1.00 0.00 C ATOM 974 C GLN A 58 3.547 -3.666 -1.784 1.00 0.00 C ATOM 975 O GLN A 58 2.745 -3.515 -2.706 1.00 0.00 O ATOM 976 CB GLN A 58 3.309 -5.476 -0.066 1.00 0.00 C ATOM 977 CG GLN A 58 2.445 -6.718 -0.210 1.00 0.00 C ATOM 978 CD GLN A 58 1.410 -6.582 -1.309 1.00 0.00 C ATOM 979 OE1 GLN A 58 1.366 -7.386 -2.240 1.00 0.00 O ATOM 980 NE2 GLN A 58 0.568 -5.560 -1.206 1.00 0.00 N ATOM 0 H GLN A 58 5.763 -5.367 -0.266 1.00 0.00 H new ATOM 0 HA GLN A 58 3.730 -5.764 -2.151 1.00 0.00 H new ATOM 0 HB2 GLN A 58 4.064 -5.656 0.699 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.689 -4.651 0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.082 -7.577 -0.420 1.00 0.00 H new ATOM 0 HG3 GLN A 58 1.942 -6.918 0.736 1.00 0.00 H new ATOM 0 HE21 GLN A 58 0.640 -4.917 -0.417 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -0.151 -5.418 -1.916 1.00 0.00 H new ATOM 989 N VAL A 59 4.067 -2.649 -1.104 1.00 0.00 N ATOM 990 CA VAL A 59 3.718 -1.268 -1.407 1.00 0.00 C ATOM 991 C VAL A 59 4.196 -0.880 -2.801 1.00 0.00 C ATOM 992 O VAL A 59 3.512 -0.158 -3.526 1.00 0.00 O ATOM 993 CB VAL A 59 4.324 -0.295 -0.378 1.00 0.00 C ATOM 994 CG1 VAL A 59 3.806 1.118 -0.606 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.022 -0.760 1.039 1.00 0.00 C ATOM 0 H VAL A 59 4.732 -2.757 -0.339 1.00 0.00 H new ATOM 0 HA VAL A 59 2.631 -1.197 -1.363 1.00 0.00 H new ATOM 0 HB VAL A 59 5.406 -0.285 -0.510 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.246 1.790 0.131 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.080 1.449 -1.608 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.721 1.128 -0.505 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.458 -0.060 1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.943 -0.802 1.186 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.449 -1.751 1.196 1.00 0.00 H new ATOM 1005 N GLU A 60 5.375 -1.371 -3.173 1.00 0.00 N ATOM 1006 CA GLU A 60 5.945 -1.081 -4.483 1.00 0.00 C ATOM 1007 C GLU A 60 5.024 -1.578 -5.591 1.00 0.00 C ATOM 1008 O GLU A 60 4.745 -0.860 -6.551 1.00 0.00 O ATOM 1009 CB GLU A 60 7.324 -1.729 -4.619 1.00 0.00 C ATOM 1010 CG GLU A 60 8.364 -1.150 -3.674 1.00 0.00 C ATOM 1011 CD GLU A 60 9.656 -0.786 -4.379 1.00 0.00 C ATOM 1012 OE1 GLU A 60 9.595 -0.046 -5.384 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.728 -1.240 -3.927 1.00 0.00 O ATOM 0 H GLU A 60 5.953 -1.971 -2.585 1.00 0.00 H new ATOM 0 HA GLU A 60 6.052 -0.000 -4.577 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.233 -2.799 -4.434 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.672 -1.611 -5.645 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.956 -0.262 -3.191 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.576 -1.873 -2.886 1.00 0.00 H new ATOM 1020 N LYS A 61 4.551 -2.812 -5.449 1.00 0.00 N ATOM 1021 CA LYS A 61 3.656 -3.406 -6.433 1.00 0.00 C ATOM 1022 C LYS A 61 2.273 -2.769 -6.354 1.00 0.00 C ATOM 1023 O LYS A 61 1.589 -2.614 -7.365 1.00 0.00 O ATOM 1024 CB LYS A 61 3.554 -4.918 -6.217 1.00 0.00 C ATOM 1025 CG LYS A 61 4.359 -5.730 -7.218 1.00 0.00 C ATOM 1026 CD LYS A 61 5.844 -5.403 -7.139 1.00 0.00 C ATOM 1027 CE LYS A 61 6.648 -6.578 -6.606 1.00 0.00 C ATOM 1028 NZ LYS A 61 7.076 -7.498 -7.697 1.00 0.00 N ATOM 0 H LYS A 61 4.774 -3.420 -4.661 1.00 0.00 H new ATOM 0 HA LYS A 61 4.067 -3.221 -7.426 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.895 -5.157 -5.210 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.507 -5.216 -6.278 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.209 -6.793 -7.029 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.995 -5.531 -8.226 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.210 -5.130 -8.129 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.993 -4.537 -6.494 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.527 -6.207 -6.078 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.049 -7.129 -5.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.621 -8.286 -7.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.237 -7.872 -8.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.669 -6.979 -8.376 1.00 0.00 H new ATOM 1042 N VAL A 62 1.871 -2.395 -5.143 1.00 0.00 N ATOM 1043 CA VAL A 62 0.574 -1.767 -4.928 1.00 0.00 C ATOM 1044 C VAL A 62 0.525 -0.392 -5.590 1.00 0.00 C ATOM 1045 O VAL A 62 -0.531 0.056 -6.037 1.00 0.00 O ATOM 1046 CB VAL A 62 0.253 -1.639 -3.420 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.811 -0.577 -3.173 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.194 -2.984 -2.862 1.00 0.00 C ATOM 0 H VAL A 62 2.426 -2.517 -4.296 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.181 -2.408 -5.385 1.00 0.00 H new ATOM 0 HB VAL A 62 1.161 -1.328 -2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.016 -0.509 -2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.454 0.387 -3.536 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.725 -0.848 -3.702 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.417 -2.881 -1.800 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.087 -3.318 -3.390 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.602 -3.716 -2.996 1.00 0.00 H new ATOM 1058 N PHE A 63 1.669 0.275 -5.647 1.00 0.00 N ATOM 1059 CA PHE A 63 1.751 1.595 -6.258 1.00 0.00 C ATOM 1060 C PHE A 63 1.602 1.499 -7.774 1.00 0.00 C ATOM 1061 O PHE A 63 0.932 2.324 -8.396 1.00 0.00 O ATOM 1062 CB PHE A 63 3.081 2.262 -5.904 1.00 0.00 C ATOM 1063 CG PHE A 63 3.207 3.665 -6.425 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.666 4.730 -5.721 1.00 0.00 C ATOM 1065 CD2 PHE A 63 3.867 3.920 -7.616 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.780 6.022 -6.197 1.00 0.00 C ATOM 1067 CE2 PHE A 63 3.985 5.210 -8.097 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.441 6.263 -7.387 1.00 0.00 C ATOM 0 H PHE A 63 2.553 -0.076 -5.278 1.00 0.00 H new ATOM 0 HA PHE A 63 0.935 2.203 -5.868 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.195 2.274 -4.820 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.897 1.660 -6.303 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.150 4.548 -4.790 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.294 3.101 -8.175 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.353 6.843 -5.640 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.502 5.395 -9.027 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.532 7.272 -7.761 1.00 0.00 H new ATOM 1078 N SER A 64 2.238 0.490 -8.361 1.00 0.00 N ATOM 1079 CA SER A 64 2.185 0.282 -9.804 1.00 0.00 C ATOM 1080 C SER A 64 0.836 -0.284 -10.238 1.00 0.00 C ATOM 1081 O SER A 64 0.371 -0.018 -11.347 1.00 0.00 O ATOM 1082 CB SER A 64 3.310 -0.657 -10.244 1.00 0.00 C ATOM 1083 OG SER A 64 4.450 0.072 -10.660 1.00 0.00 O ATOM 0 H SER A 64 2.798 -0.198 -7.858 1.00 0.00 H new ATOM 0 HA SER A 64 2.314 1.252 -10.284 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.578 -1.319 -9.420 1.00 0.00 H new ATOM 0 HB3 SER A 64 2.961 -1.290 -11.060 1.00 0.00 H new ATOM 0 HG SER A 64 5.155 -0.551 -10.934 1.00 0.00 H new ATOM 1089 N ILE A 65 0.219 -1.077 -9.368 1.00 0.00 N ATOM 1090 CA ILE A 65 -1.068 -1.691 -9.677 1.00 0.00 C ATOM 1091 C ILE A 65 -2.210 -0.684 -9.578 1.00 0.00 C ATOM 1092 O ILE A 65 -3.058 -0.617 -10.464 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.347 -2.897 -8.752 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.468 -3.763 -9.330 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.699 -2.438 -7.346 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.509 -5.160 -8.750 1.00 0.00 C ATOM 0 H ILE A 65 0.588 -1.309 -8.446 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.013 -2.044 -10.707 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.438 -3.496 -8.692 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.425 -3.274 -9.148 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.345 -3.830 -10.411 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.890 -3.307 -6.717 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.869 -1.866 -6.932 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.590 -1.812 -7.380 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.327 -5.719 -9.204 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.566 -5.667 -8.955 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.663 -5.102 -7.673 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.231 0.099 -8.505 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.279 1.097 -8.314 1.00 0.00 C ATOM 1110 C ILE A 66 -3.388 2.022 -9.521 1.00 0.00 C ATOM 1111 O ILE A 66 -4.482 2.428 -9.904 1.00 0.00 O ATOM 1112 CB ILE A 66 -3.024 1.953 -7.058 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.656 2.630 -7.145 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -3.122 1.100 -5.802 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -1.341 3.507 -5.955 1.00 0.00 C ATOM 0 H ILE A 66 -1.538 0.063 -7.757 1.00 0.00 H new ATOM 0 HA ILE A 66 -4.212 0.547 -8.190 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.789 2.728 -7.005 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.886 1.864 -7.236 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.615 3.233 -8.052 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.939 1.721 -4.925 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -4.118 0.663 -5.736 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.379 0.304 -5.844 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.356 3.955 -6.084 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -2.090 4.295 -5.875 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.350 2.905 -5.047 1.00 0.00 H new ATOM 1127 N SER A 67 -2.251 2.352 -10.119 1.00 0.00 N ATOM 1128 CA SER A 67 -2.231 3.230 -11.283 1.00 0.00 C ATOM 1129 C SER A 67 -2.848 2.542 -12.497 1.00 0.00 C ATOM 1130 O SER A 67 -3.688 3.118 -13.188 1.00 0.00 O ATOM 1131 CB SER A 67 -0.798 3.663 -11.598 1.00 0.00 C ATOM 1132 OG SER A 67 0.143 2.780 -11.012 1.00 0.00 O ATOM 0 H SER A 67 -1.332 2.026 -9.819 1.00 0.00 H new ATOM 0 HA SER A 67 -2.826 4.113 -11.050 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.652 3.690 -12.678 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.631 4.675 -11.228 1.00 0.00 H new ATOM 0 HG SER A 67 -0.012 1.871 -11.343 1.00 0.00 H new ATOM 1138 N SER A 68 -2.420 1.312 -12.755 1.00 0.00 N ATOM 1139 CA SER A 68 -2.923 0.547 -13.892 1.00 0.00 C ATOM 1140 C SER A 68 -4.341 0.035 -13.644 1.00 0.00 C ATOM 1141 O SER A 68 -5.223 0.196 -14.486 1.00 0.00 O ATOM 1142 CB SER A 68 -1.990 -0.628 -14.187 1.00 0.00 C ATOM 1143 OG SER A 68 -2.616 -1.578 -15.032 1.00 0.00 O ATOM 0 H SER A 68 -1.725 0.822 -12.192 1.00 0.00 H new ATOM 0 HA SER A 68 -2.954 1.214 -14.753 1.00 0.00 H new ATOM 0 HB2 SER A 68 -1.078 -0.262 -14.659 1.00 0.00 H new ATOM 0 HB3 SER A 68 -1.696 -1.106 -13.253 1.00 0.00 H new ATOM 0 HG SER A 68 -1.998 -2.318 -15.206 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.548 -0.600 -12.494 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.854 -1.154 -12.149 1.00 0.00 C ATOM 1151 C GLU A 69 -6.943 -0.083 -12.149 1.00 0.00 C ATOM 1152 O GLU A 69 -8.004 -0.271 -12.744 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.804 -1.840 -10.782 1.00 0.00 C ATOM 1154 CG GLU A 69 -5.486 -3.324 -10.860 1.00 0.00 C ATOM 1155 CD GLU A 69 -6.090 -4.110 -9.712 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -6.346 -3.507 -8.649 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -6.306 -5.329 -9.878 1.00 0.00 O ATOM 0 H GLU A 69 -3.829 -0.744 -11.785 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.103 -1.890 -12.914 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -5.053 -1.348 -10.164 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -6.764 -1.708 -10.283 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.858 -3.723 -11.804 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -4.405 -3.461 -10.860 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.686 1.033 -11.473 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.663 2.114 -11.401 1.00 0.00 C ATOM 1166 C LYS A 70 -7.594 3.004 -12.638 1.00 0.00 C ATOM 1167 O LYS A 70 -8.622 3.374 -13.206 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.452 2.957 -10.141 1.00 0.00 C ATOM 1169 CG LYS A 70 -7.948 2.286 -8.871 1.00 0.00 C ATOM 1170 CD LYS A 70 -6.959 1.250 -8.360 1.00 0.00 C ATOM 1171 CE LYS A 70 -7.546 0.434 -7.221 1.00 0.00 C ATOM 1172 NZ LYS A 70 -8.460 -0.633 -7.716 1.00 0.00 N ATOM 0 H LYS A 70 -5.816 1.212 -10.971 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.652 1.658 -11.358 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.390 3.177 -10.035 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.965 3.911 -10.262 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -8.115 3.040 -8.102 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -8.909 1.808 -9.063 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -6.673 0.585 -9.175 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -6.051 1.748 -8.021 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -6.739 -0.018 -6.645 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -8.090 1.093 -6.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -8.853 -1.156 -6.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.235 -0.202 -8.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -7.931 -1.287 -8.328 1.00 0.00 H new ATOM 1186 N GLU A 71 -6.377 3.346 -13.051 1.00 0.00 N ATOM 1187 CA GLU A 71 -6.177 4.195 -14.221 1.00 0.00 C ATOM 1188 C GLU A 71 -6.772 5.582 -13.995 1.00 0.00 C ATOM 1189 O GLU A 71 -7.751 5.737 -13.266 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.805 3.553 -15.461 1.00 0.00 C ATOM 1191 CG GLU A 71 -5.822 2.737 -16.285 1.00 0.00 C ATOM 1192 CD GLU A 71 -6.512 1.837 -17.291 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -7.489 2.292 -17.923 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -6.075 0.677 -17.447 1.00 0.00 O ATOM 0 H GLU A 71 -5.515 3.049 -12.593 1.00 0.00 H new ATOM 0 HA GLU A 71 -5.104 4.301 -14.381 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.628 2.910 -15.150 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -7.232 4.335 -16.089 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -5.146 3.412 -16.810 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -5.211 2.129 -15.618 1.00 0.00 H new