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+ -161:sc= 0 (180deg=-0.144) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 126:sc= -3.79! USER MOD Single : A 22 SER OG : rot 88:sc= 0.333 USER MOD Single : A 23 SER OG : rot 94:sc= 0.966 USER MOD Single : A 24 ASN : amide:sc= -0.601 X(o=-0.6,f=-0.15) USER MOD Single : A 32 THR OG1 : rot -160:sc= -0.723 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.0063) USER MOD Single : A 58 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.04) 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 43:sc= 0.758 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0369) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.475 -6.929 0.625 1.00 0.00 N ATOM 164 CA ARG A 11 -5.318 -6.053 -0.178 1.00 0.00 C ATOM 165 C ARG A 11 -5.403 -4.661 0.442 1.00 0.00 C ATOM 166 O ARG A 11 -5.555 -3.664 -0.264 1.00 0.00 O ATOM 167 CB ARG A 11 -6.721 -6.647 -0.320 1.00 0.00 C ATOM 168 CG ARG A 11 -7.515 -6.064 -1.477 1.00 0.00 C ATOM 169 CD ARG A 11 -8.519 -7.064 -2.026 1.00 0.00 C ATOM 170 NE ARG A 11 -9.154 -6.585 -3.251 1.00 0.00 N ATOM 171 CZ ARG A 11 -10.153 -5.705 -3.275 1.00 0.00 C ATOM 172 NH1 ARG A 11 -10.631 -5.204 -2.142 1.00 0.00 N ATOM 173 NH2 ARG A 11 -10.675 -5.327 -4.433 1.00 0.00 N ATOM 0 HA ARG A 11 -4.867 -5.965 -1.167 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.638 -7.725 -0.454 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.271 -6.483 0.606 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.038 -5.167 -1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.833 -5.759 -2.271 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.016 -8.011 -2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.283 -7.260 -1.274 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.812 -6.946 -4.141 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.233 -5.493 -1.249 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.396 -4.530 -2.165 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.311 -5.710 -5.306 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.440 -4.653 -4.452 1.00 0.00 H new ATOM 187 N LYS A 12 -5.310 -4.603 1.767 1.00 0.00 N ATOM 188 CA LYS A 12 -5.382 -3.335 2.487 1.00 0.00 C ATOM 189 C LYS A 12 -4.349 -2.342 1.964 1.00 0.00 C ATOM 190 O LYS A 12 -4.610 -1.141 1.900 1.00 0.00 O ATOM 191 CB LYS A 12 -5.171 -3.563 3.984 1.00 0.00 C ATOM 192 CG LYS A 12 -6.453 -3.865 4.742 1.00 0.00 C ATOM 193 CD LYS A 12 -6.906 -5.299 4.520 1.00 0.00 C ATOM 194 CE LYS A 12 -7.824 -5.413 3.314 1.00 0.00 C ATOM 195 NZ LYS A 12 -8.952 -6.353 3.562 1.00 0.00 N ATOM 0 H LYS A 12 -5.184 -5.420 2.365 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.374 -2.914 2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.474 -4.390 4.122 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.704 -2.677 4.415 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.297 -3.692 5.807 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.238 -3.180 4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.035 -5.939 4.377 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.424 -5.660 5.408 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.220 -4.429 3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.250 -5.754 2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.555 -6.403 2.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.575 -7.299 3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.515 -6.015 4.369 1.00 0.00 H new ATOM 209 N LEU A 13 -3.176 -2.845 1.593 1.00 0.00 N ATOM 210 CA LEU A 13 -2.111 -1.991 1.077 1.00 0.00 C ATOM 211 C LEU A 13 -2.589 -1.196 -0.133 1.00 0.00 C ATOM 212 O LEU A 13 -2.312 -0.003 -0.256 1.00 0.00 O ATOM 213 CB LEU A 13 -0.889 -2.830 0.702 1.00 0.00 C ATOM 214 CG LEU A 13 0.459 -2.121 0.856 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.459 -0.803 0.096 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.772 -1.890 2.326 1.00 0.00 C ATOM 0 H LEU A 13 -2.939 -3.836 1.640 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.831 -1.289 1.862 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.882 -3.729 1.319 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.995 -3.155 -0.333 1.00 0.00 H new ATOM 0 HG LEU A 13 1.235 -2.760 0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.425 -0.313 0.217 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.279 -0.993 -0.962 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.327 -0.157 0.488 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.734 -1.385 2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.007 -1.271 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.814 -2.848 2.844 1.00 0.00 H new ATOM 228 N LYS A 14 -3.313 -1.866 -1.024 1.00 0.00 N ATOM 229 CA LYS A 14 -3.834 -1.223 -2.223 1.00 0.00 C ATOM 230 C LYS A 14 -4.980 -0.276 -1.879 1.00 0.00 C ATOM 231 O LYS A 14 -4.998 0.873 -2.315 1.00 0.00 O ATOM 232 CB LYS A 14 -4.312 -2.277 -3.224 1.00 0.00 C ATOM 233 CG LYS A 14 -4.650 -1.708 -4.592 1.00 0.00 C ATOM 234 CD LYS A 14 -5.693 -2.553 -5.306 1.00 0.00 C ATOM 235 CE LYS A 14 -7.074 -1.924 -5.221 1.00 0.00 C ATOM 236 NZ LYS A 14 -7.607 -1.939 -3.831 1.00 0.00 N ATOM 0 H LYS A 14 -3.552 -2.854 -0.937 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.029 -0.642 -2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.538 -3.036 -3.337 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.192 -2.777 -2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.020 -0.689 -4.482 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.746 -1.655 -5.199 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.411 -2.674 -6.352 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.718 -3.550 -4.866 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.027 -0.896 -5.581 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.758 -2.461 -5.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.639 -1.810 -3.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.381 -2.850 -3.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.174 -1.167 -3.285 1.00 0.00 H new ATOM 250 N GLN A 15 -5.935 -0.771 -1.096 1.00 0.00 N ATOM 251 CA GLN A 15 -7.092 0.023 -0.693 1.00 0.00 C ATOM 252 C GLN A 15 -6.675 1.248 0.117 1.00 0.00 C ATOM 253 O GLN A 15 -7.126 2.361 -0.148 1.00 0.00 O ATOM 254 CB GLN A 15 -8.061 -0.834 0.124 1.00 0.00 C ATOM 255 CG GLN A 15 -9.363 -0.124 0.463 1.00 0.00 C ATOM 256 CD GLN A 15 -10.584 -0.877 -0.031 1.00 0.00 C ATOM 257 OE1 GLN A 15 -10.984 -1.885 0.551 1.00 0.00 O ATOM 258 NE2 GLN A 15 -11.185 -0.388 -1.110 1.00 0.00 N ATOM 0 H GLN A 15 -5.930 -1.722 -0.727 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.589 0.370 -1.599 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.287 -1.743 -0.433 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.572 -1.140 1.049 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.432 0.004 1.543 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.354 0.874 0.024 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.820 0.451 -1.561 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.012 -0.851 -1.487 1.00 0.00 H new ATOM 267 N ARG A 16 -5.816 1.037 1.109 1.00 0.00 N ATOM 268 CA ARG A 16 -5.349 2.131 1.954 1.00 0.00 C ATOM 269 C ARG A 16 -4.566 3.153 1.138 1.00 0.00 C ATOM 270 O ARG A 16 -4.702 4.361 1.341 1.00 0.00 O ATOM 271 CB ARG A 16 -4.483 1.593 3.095 1.00 0.00 C ATOM 272 CG ARG A 16 -4.663 2.347 4.403 1.00 0.00 C ATOM 273 CD ARG A 16 -6.115 2.334 4.860 1.00 0.00 C ATOM 274 NE ARG A 16 -6.716 1.008 4.740 1.00 0.00 N ATOM 275 CZ ARG A 16 -8.028 0.788 4.708 1.00 0.00 C ATOM 276 NH1 ARG A 16 -8.881 1.803 4.787 1.00 0.00 N ATOM 277 NH2 ARG A 16 -8.490 -0.450 4.597 1.00 0.00 N ATOM 0 H ARG A 16 -5.430 0.123 1.347 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.222 2.626 2.378 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.721 0.541 3.256 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.435 1.641 2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.034 1.898 5.172 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.329 3.377 4.279 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.171 2.665 5.897 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.688 3.047 4.267 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.093 0.203 4.677 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.531 2.757 4.873 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.886 1.628 4.762 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.840 -1.233 4.536 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.496 -0.619 4.572 1.00 0.00 H new ATOM 291 N VAL A 17 -3.744 2.666 0.213 1.00 0.00 N ATOM 292 CA VAL A 17 -2.942 3.543 -0.628 1.00 0.00 C ATOM 293 C VAL A 17 -3.827 4.373 -1.557 1.00 0.00 C ATOM 294 O VAL A 17 -3.710 5.597 -1.604 1.00 0.00 O ATOM 295 CB VAL A 17 -1.915 2.740 -1.461 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.405 3.548 -2.646 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.753 2.297 -0.585 1.00 0.00 C ATOM 0 H VAL A 17 -3.617 1.671 0.029 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.399 4.217 0.035 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.421 1.857 -1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.686 2.954 -3.209 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.242 3.813 -3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.922 4.457 -2.286 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.039 1.733 -1.185 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.261 3.173 -0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.126 1.667 0.222 1.00 0.00 H new ATOM 307 N ILE A 18 -4.713 3.706 -2.294 1.00 0.00 N ATOM 308 CA ILE A 18 -5.606 4.401 -3.217 1.00 0.00 C ATOM 309 C ILE A 18 -6.383 5.505 -2.505 1.00 0.00 C ATOM 310 O ILE A 18 -6.612 6.576 -3.066 1.00 0.00 O ATOM 311 CB ILE A 18 -6.601 3.432 -3.891 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.453 2.715 -2.842 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.859 2.425 -4.758 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.590 1.911 -3.435 1.00 0.00 C ATOM 0 H ILE A 18 -4.831 2.693 -2.270 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.975 4.844 -3.988 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.266 4.013 -4.530 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.815 2.051 -2.259 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.862 3.453 -2.151 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.576 1.750 -5.226 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.300 2.952 -5.531 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.169 1.851 -4.139 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.152 1.430 -2.634 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.251 2.573 -3.995 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.188 1.150 -4.104 1.00 0.00 H new ATOM 326 N GLN A 19 -6.780 5.238 -1.266 1.00 0.00 N ATOM 327 CA GLN A 19 -7.523 6.212 -0.476 1.00 0.00 C ATOM 328 C GLN A 19 -6.617 7.356 -0.030 1.00 0.00 C ATOM 329 O GLN A 19 -7.065 8.492 0.124 1.00 0.00 O ATOM 330 CB GLN A 19 -8.151 5.538 0.746 1.00 0.00 C ATOM 331 CG GLN A 19 -9.432 4.782 0.434 1.00 0.00 C ATOM 332 CD GLN A 19 -10.494 4.972 1.500 1.00 0.00 C ATOM 333 OE1 GLN A 19 -11.171 5.999 1.541 1.00 0.00 O ATOM 334 NE2 GLN A 19 -10.644 3.979 2.369 1.00 0.00 N ATOM 0 H GLN A 19 -6.600 4.356 -0.787 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.315 6.622 -1.103 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.428 4.847 1.181 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.361 6.296 1.500 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.823 5.117 -0.527 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.208 3.720 0.334 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.060 3.146 2.297 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.343 4.050 3.109 1.00 0.00 H new ATOM 343 N TYR A 20 -5.342 7.044 0.180 1.00 0.00 N ATOM 344 CA TYR A 20 -4.370 8.043 0.614 1.00 0.00 C ATOM 345 C TYR A 20 -3.999 8.989 -0.526 1.00 0.00 C ATOM 346 O TYR A 20 -3.849 10.193 -0.318 1.00 0.00 O ATOM 347 CB TYR A 20 -3.112 7.358 1.155 1.00 0.00 C ATOM 348 CG TYR A 20 -3.054 7.306 2.665 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.312 8.436 3.429 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.738 6.125 3.326 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.259 8.393 4.809 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.684 6.074 4.705 1.00 0.00 C ATOM 353 CZ TYR A 20 -2.944 7.209 5.442 1.00 0.00 C ATOM 354 OH TYR A 20 -2.890 7.162 6.816 1.00 0.00 O ATOM 0 H TYR A 20 -4.957 6.107 0.057 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.829 8.632 1.408 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.064 6.342 0.763 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.233 7.885 0.784 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.558 9.365 2.936 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.532 5.233 2.752 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.463 9.281 5.388 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.439 5.148 5.204 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.472 6.444 7.142 1.00 0.00 H new ATOM 364 N LEU A 21 -3.850 8.440 -1.728 1.00 0.00 N ATOM 365 CA LEU A 21 -3.493 9.246 -2.892 1.00 0.00 C ATOM 366 C LEU A 21 -4.675 10.096 -3.347 1.00 0.00 C ATOM 367 O LEU A 21 -4.544 11.302 -3.551 1.00 0.00 O ATOM 368 CB LEU A 21 -3.021 8.356 -4.047 1.00 0.00 C ATOM 369 CG LEU A 21 -2.194 7.131 -3.643 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.651 5.899 -4.411 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.711 7.381 -3.878 1.00 0.00 C ATOM 0 H LEU A 21 -3.970 7.446 -1.922 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.677 9.906 -2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.896 8.015 -4.600 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.428 8.963 -4.731 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.349 6.953 -2.579 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.052 5.040 -4.110 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.701 5.703 -4.193 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.528 6.071 -5.480 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.142 6.499 -3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.540 7.588 -4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.387 8.235 -3.284 1.00 0.00 H new ATOM 383 N SER A 22 -5.830 9.456 -3.507 1.00 0.00 N ATOM 384 CA SER A 22 -7.038 10.149 -3.940 1.00 0.00 C ATOM 385 C SER A 22 -7.377 11.301 -2.998 1.00 0.00 C ATOM 386 O SER A 22 -7.629 12.422 -3.439 1.00 0.00 O ATOM 387 CB SER A 22 -8.214 9.171 -4.011 1.00 0.00 C ATOM 388 OG SER A 22 -8.031 8.229 -5.053 1.00 0.00 O ATOM 0 H SER A 22 -5.954 8.457 -3.343 1.00 0.00 H new ATOM 0 HA SER A 22 -6.853 10.560 -4.933 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.316 8.650 -3.059 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.140 9.722 -4.173 1.00 0.00 H new ATOM 0 HG SER A 22 -7.521 7.463 -4.716 1.00 0.00 H new ATOM 394 N SER A 23 -7.382 11.017 -1.700 1.00 0.00 N ATOM 395 CA SER A 23 -7.689 12.029 -0.697 1.00 0.00 C ATOM 396 C SER A 23 -6.680 13.173 -0.751 1.00 0.00 C ATOM 397 O SER A 23 -7.007 14.317 -0.438 1.00 0.00 O ATOM 398 CB SER A 23 -7.698 11.406 0.700 1.00 0.00 C ATOM 399 OG SER A 23 -8.775 10.499 0.847 1.00 0.00 O ATOM 0 H SER A 23 -7.177 10.094 -1.318 1.00 0.00 H new ATOM 0 HA SER A 23 -8.679 12.431 -0.914 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.755 10.888 0.876 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.775 12.192 1.451 1.00 0.00 H new ATOM 0 HG SER A 23 -8.469 9.592 0.638 1.00 0.00 H new ATOM 405 N ASN A 24 -5.452 12.854 -1.150 1.00 0.00 N ATOM 406 CA ASN A 24 -4.395 13.855 -1.246 1.00 0.00 C ATOM 407 C ASN A 24 -3.106 13.234 -1.774 1.00 0.00 C ATOM 408 O ASN A 24 -2.936 12.016 -1.749 1.00 0.00 O ATOM 409 CB ASN A 24 -4.143 14.501 0.120 1.00 0.00 C ATOM 410 CG ASN A 24 -4.207 13.503 1.260 1.00 0.00 C ATOM 411 OD1 ASN A 24 -5.099 13.566 2.106 1.00 0.00 O ATOM 412 ND2 ASN A 24 -3.258 12.575 1.289 1.00 0.00 N ATOM 0 H ASN A 24 -5.165 11.911 -1.412 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.722 14.624 -1.946 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.164 14.979 0.116 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.881 15.286 0.288 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.249 11.877 2.033 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.537 12.560 0.567 1.00 0.00 H new ATOM 419 N ARG A 25 -2.203 14.080 -2.256 1.00 0.00 N ATOM 420 CA ARG A 25 -0.929 13.615 -2.794 1.00 0.00 C ATOM 421 C ARG A 25 -0.086 12.954 -1.708 1.00 0.00 C ATOM 422 O ARG A 25 0.661 12.014 -1.975 1.00 0.00 O ATOM 423 CB ARG A 25 -0.158 14.780 -3.418 1.00 0.00 C ATOM 424 CG ARG A 25 -0.457 14.984 -4.894 1.00 0.00 C ATOM 425 CD ARG A 25 -0.221 16.426 -5.317 1.00 0.00 C ATOM 426 NE ARG A 25 -1.380 17.273 -5.042 1.00 0.00 N ATOM 427 CZ ARG A 25 -1.328 18.601 -4.974 1.00 0.00 C ATOM 428 NH1 ARG A 25 -0.179 19.238 -5.162 1.00 0.00 N ATOM 429 NH2 ARG A 25 -2.429 19.295 -4.720 1.00 0.00 N ATOM 0 H ARG A 25 -2.329 15.092 -2.286 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.139 12.874 -3.565 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.398 15.695 -2.877 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.911 14.607 -3.293 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.172 14.322 -5.489 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.492 14.709 -5.098 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.649 16.820 -4.792 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.008 16.459 -6.382 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.282 16.820 -4.894 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.671 18.710 -5.360 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.146 20.256 -5.109 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.315 18.811 -4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.390 20.313 -4.668 1.00 0.00 H new ATOM 520 N ASP A 31 6.826 8.378 -4.187 1.00 0.00 N ATOM 521 CA ASP A 31 7.148 7.132 -4.871 1.00 0.00 C ATOM 522 C ASP A 31 6.881 5.931 -3.970 1.00 0.00 C ATOM 523 O ASP A 31 6.333 6.072 -2.877 1.00 0.00 O ATOM 524 CB ASP A 31 8.610 7.137 -5.321 1.00 0.00 C ATOM 525 CG ASP A 31 8.783 6.612 -6.733 1.00 0.00 C ATOM 526 OD1 ASP A 31 8.135 5.600 -7.073 1.00 0.00 O ATOM 527 OD2 ASP A 31 9.565 7.213 -7.498 1.00 0.00 O ATOM 0 HA ASP A 31 6.507 7.051 -5.749 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.001 8.153 -5.264 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.200 6.529 -4.635 1.00 0.00 H new ATOM 532 N THR A 32 7.272 4.749 -4.435 1.00 0.00 N ATOM 533 CA THR A 32 7.075 3.523 -3.669 1.00 0.00 C ATOM 534 C THR A 32 7.839 3.575 -2.350 1.00 0.00 C ATOM 535 O THR A 32 7.258 3.411 -1.278 1.00 0.00 O ATOM 536 CB THR A 32 7.520 2.309 -4.483 1.00 0.00 C ATOM 537 OG1 THR A 32 8.931 2.271 -4.598 1.00 0.00 O ATOM 538 CG2 THR A 32 6.944 2.281 -5.883 1.00 0.00 C ATOM 0 H THR A 32 7.727 4.614 -5.338 1.00 0.00 H new ATOM 0 HA THR A 32 6.012 3.431 -3.448 1.00 0.00 H new ATOM 0 HB THR A 32 7.145 1.444 -3.937 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.182 1.703 -5.356 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.300 1.393 -6.405 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.856 2.257 -5.828 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.261 3.172 -6.425 1.00 0.00 H new ATOM 546 N GLY A 33 9.146 3.806 -2.438 1.00 0.00 N ATOM 547 CA GLY A 33 9.967 3.876 -1.243 1.00 0.00 C ATOM 548 C GLY A 33 9.496 4.949 -0.280 1.00 0.00 C ATOM 549 O GLY A 33 9.566 4.777 0.937 1.00 0.00 O ATOM 0 H GLY A 33 9.650 3.946 -3.314 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.955 2.909 -0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.001 4.074 -1.527 1.00 0.00 H new ATOM 553 N ILE A 34 9.013 6.058 -0.829 1.00 0.00 N ATOM 554 CA ILE A 34 8.525 7.165 -0.016 1.00 0.00 C ATOM 555 C ILE A 34 7.130 6.868 0.527 1.00 0.00 C ATOM 556 O ILE A 34 6.810 7.211 1.666 1.00 0.00 O ATOM 557 CB ILE A 34 8.490 8.479 -0.827 1.00 0.00 C ATOM 558 CG1 ILE A 34 9.894 8.834 -1.320 1.00 0.00 C ATOM 559 CG2 ILE A 34 7.914 9.617 0.008 1.00 0.00 C ATOM 560 CD1 ILE A 34 10.288 8.115 -2.592 1.00 0.00 C ATOM 0 H ILE A 34 8.949 6.214 -1.835 1.00 0.00 H new ATOM 0 HA ILE A 34 9.216 7.284 0.819 1.00 0.00 H new ATOM 0 HB ILE A 34 7.842 8.332 -1.691 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.950 9.910 -1.488 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.616 8.595 -0.539 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.900 10.532 -0.584 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.898 9.366 0.313 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.532 9.768 0.893 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.295 8.415 -2.883 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.265 7.038 -2.424 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.589 8.373 -3.387 1.00 0.00 H new ATOM 572 N LEU A 35 6.303 6.228 -0.294 1.00 0.00 N ATOM 573 CA LEU A 35 4.944 5.885 0.105 1.00 0.00 C ATOM 574 C LEU A 35 4.948 4.776 1.153 1.00 0.00 C ATOM 575 O LEU A 35 4.264 4.870 2.172 1.00 0.00 O ATOM 576 CB LEU A 35 4.127 5.447 -1.113 1.00 0.00 C ATOM 577 CG LEU A 35 2.658 5.132 -0.828 1.00 0.00 C ATOM 578 CD1 LEU A 35 1.910 6.394 -0.425 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.007 4.490 -2.044 1.00 0.00 C ATOM 0 H LEU A 35 6.551 5.937 -1.240 1.00 0.00 H new ATOM 0 HA LEU A 35 4.486 6.772 0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.175 6.234 -1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.595 4.563 -1.546 1.00 0.00 H new ATOM 0 HG LEU A 35 2.611 4.426 0.001 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.866 6.151 -0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.362 6.814 0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.965 7.123 -1.233 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.962 4.272 -1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.065 5.173 -2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.527 3.564 -2.289 1.00 0.00 H new ATOM 591 N ALA A 36 5.724 3.728 0.896 1.00 0.00 N ATOM 592 CA ALA A 36 5.817 2.602 1.817 1.00 0.00 C ATOM 593 C ALA A 36 6.293 3.056 3.193 1.00 0.00 C ATOM 594 O ALA A 36 5.715 2.687 4.214 1.00 0.00 O ATOM 595 CB ALA A 36 6.753 1.540 1.258 1.00 0.00 C ATOM 0 H ALA A 36 6.297 3.635 0.057 1.00 0.00 H new ATOM 0 HA ALA A 36 4.821 2.173 1.929 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.813 0.705 1.956 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.371 1.186 0.300 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.746 1.968 1.117 1.00 0.00 H new ATOM 601 N SER A 37 7.350 3.860 3.210 1.00 0.00 N ATOM 602 CA SER A 37 7.905 4.368 4.460 1.00 0.00 C ATOM 603 C SER A 37 6.881 5.218 5.204 1.00 0.00 C ATOM 604 O SER A 37 6.747 5.121 6.424 1.00 0.00 O ATOM 605 CB SER A 37 9.168 5.189 4.183 1.00 0.00 C ATOM 606 OG SER A 37 10.335 4.453 4.506 1.00 0.00 O ATOM 0 H SER A 37 7.840 4.174 2.373 1.00 0.00 H new ATOM 0 HA SER A 37 8.165 3.516 5.088 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.195 5.477 3.132 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.142 6.110 4.766 1.00 0.00 H new ATOM 0 HG SER A 37 11.128 4.998 4.319 1.00 0.00 H new ATOM 612 N ASP A 38 6.160 6.053 4.462 1.00 0.00 N ATOM 613 CA ASP A 38 5.148 6.921 5.053 1.00 0.00 C ATOM 614 C ASP A 38 3.944 6.114 5.525 1.00 0.00 C ATOM 615 O ASP A 38 3.370 6.395 6.577 1.00 0.00 O ATOM 616 CB ASP A 38 4.702 7.980 4.042 1.00 0.00 C ATOM 617 CG ASP A 38 3.828 9.047 4.670 1.00 0.00 C ATOM 618 OD1 ASP A 38 3.261 8.789 5.753 1.00 0.00 O ATOM 619 OD2 ASP A 38 3.709 10.141 4.079 1.00 0.00 O ATOM 0 H ASP A 38 6.258 6.147 3.451 1.00 0.00 H new ATOM 0 HA ASP A 38 5.591 7.416 5.917 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.581 8.449 3.599 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.156 7.497 3.232 1.00 0.00 H new ATOM 624 N LEU A 39 3.565 5.110 4.740 1.00 0.00 N ATOM 625 CA LEU A 39 2.427 4.262 5.078 1.00 0.00 C ATOM 626 C LEU A 39 2.644 3.567 6.420 1.00 0.00 C ATOM 627 O LEU A 39 1.740 3.505 7.252 1.00 0.00 O ATOM 628 CB LEU A 39 2.195 3.221 3.980 1.00 0.00 C ATOM 629 CG LEU A 39 0.727 2.941 3.652 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.001 4.234 3.316 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.619 1.951 2.502 1.00 0.00 C ATOM 0 H LEU A 39 4.029 4.864 3.866 1.00 0.00 H new ATOM 0 HA LEU A 39 1.544 4.897 5.158 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.697 3.555 3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.669 2.287 4.281 1.00 0.00 H new ATOM 0 HG LEU A 39 0.255 2.501 4.530 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.044 4.015 3.085 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.048 4.911 4.169 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.471 4.703 2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.432 1.763 2.281 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.107 2.364 1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.104 1.016 2.780 1.00 0.00 H new ATOM 643 N GLN A 40 3.849 3.043 6.621 1.00 0.00 N ATOM 644 CA GLN A 40 4.185 2.350 7.859 1.00 0.00 C ATOM 645 C GLN A 40 4.372 3.339 9.007 1.00 0.00 C ATOM 646 O GLN A 40 4.038 3.044 10.154 1.00 0.00 O ATOM 647 CB GLN A 40 5.457 1.521 7.675 1.00 0.00 C ATOM 648 CG GLN A 40 5.192 0.072 7.305 1.00 0.00 C ATOM 649 CD GLN A 40 6.415 -0.619 6.734 1.00 0.00 C ATOM 650 OE1 GLN A 40 6.832 -1.670 7.220 1.00 0.00 O ATOM 651 NE2 GLN A 40 6.998 -0.028 5.698 1.00 0.00 N ATOM 0 H GLN A 40 4.609 3.085 5.942 1.00 0.00 H new ATOM 0 HA GLN A 40 3.357 1.686 8.108 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.070 1.979 6.898 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.037 1.551 8.598 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.854 -0.469 8.189 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.382 0.029 6.576 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.618 0.843 5.327 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.826 -0.445 5.273 1.00 0.00 H new ATOM 660 N ARG A 41 4.911 4.512 8.689 1.00 0.00 N ATOM 661 CA ARG A 41 5.147 5.542 9.692 1.00 0.00 C ATOM 662 C ARG A 41 3.835 6.020 10.310 1.00 0.00 C ATOM 663 O ARG A 41 3.733 6.184 11.526 1.00 0.00 O ATOM 664 CB ARG A 41 5.897 6.725 9.072 1.00 0.00 C ATOM 665 CG ARG A 41 7.255 6.981 9.703 1.00 0.00 C ATOM 666 CD ARG A 41 8.251 5.890 9.341 1.00 0.00 C ATOM 667 NE ARG A 41 9.540 6.086 10.000 1.00 0.00 N ATOM 668 CZ ARG A 41 10.493 5.158 10.057 1.00 0.00 C ATOM 669 NH1 ARG A 41 10.305 3.970 9.495 1.00 0.00 N ATOM 670 NH2 ARG A 41 11.635 5.418 10.677 1.00 0.00 N ATOM 0 H ARG A 41 5.192 4.772 7.744 1.00 0.00 H new ATOM 0 HA ARG A 41 5.758 5.107 10.483 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.030 6.542 8.006 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.286 7.623 9.168 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.635 7.947 9.372 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.150 7.035 10.787 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.844 4.919 9.623 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.395 5.874 8.261 1.00 0.00 H new ATOM 0 HE ARG A 41 9.721 6.987 10.443 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.428 3.765 9.017 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.038 3.262 9.541 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.784 6.329 11.111 1.00 0.00 H new ATOM 0 HH22 ARG A 41 12.365 4.707 10.721 1.00 0.00 H new ATOM 684 N LEU A 42 2.833 6.244 9.465 1.00 0.00 N ATOM 685 CA LEU A 42 1.531 6.706 9.932 1.00 0.00 C ATOM 686 C LEU A 42 0.732 5.562 10.549 1.00 0.00 C ATOM 687 O LEU A 42 -0.012 5.760 11.510 1.00 0.00 O ATOM 688 CB LEU A 42 0.743 7.338 8.782 1.00 0.00 C ATOM 689 CG LEU A 42 0.561 6.450 7.549 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.697 5.607 7.682 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.506 7.297 6.287 1.00 0.00 C ATOM 0 H LEU A 42 2.898 6.113 8.455 1.00 0.00 H new ATOM 0 HA LEU A 42 1.699 7.460 10.701 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.242 7.624 9.152 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.248 8.255 8.478 1.00 0.00 H new ATOM 0 HG LEU A 42 1.418 5.780 7.476 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.811 4.982 6.797 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.619 4.974 8.566 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.564 6.260 7.779 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.376 6.650 5.420 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.332 7.991 6.351 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.435 7.859 6.185 1.00 0.00 H new ATOM 929 N ARG A 56 7.869 -3.526 1.744 1.00 0.00 N ATOM 930 CA ARG A 56 8.452 -2.636 0.747 1.00 0.00 C ATOM 931 C ARG A 56 8.108 -3.105 -0.662 1.00 0.00 C ATOM 932 O ARG A 56 7.613 -2.331 -1.482 1.00 0.00 O ATOM 933 CB ARG A 56 9.971 -2.567 0.918 1.00 0.00 C ATOM 934 CG ARG A 56 10.409 -1.810 2.162 1.00 0.00 C ATOM 935 CD ARG A 56 10.879 -0.405 1.825 1.00 0.00 C ATOM 936 NE ARG A 56 12.255 -0.390 1.334 1.00 0.00 N ATOM 937 CZ ARG A 56 13.031 0.692 1.328 1.00 0.00 C ATOM 938 NH1 ARG A 56 12.570 1.850 1.785 1.00 0.00 N ATOM 939 NH2 ARG A 56 14.271 0.616 0.865 1.00 0.00 N ATOM 0 HA ARG A 56 8.033 -1.640 0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.370 -3.580 0.960 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.406 -2.089 0.040 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.580 -1.757 2.868 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.214 -2.355 2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.221 0.026 1.071 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.804 0.225 2.712 1.00 0.00 H new ATOM 0 HE ARG A 56 12.645 -1.261 0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.617 1.914 2.143 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.169 2.676 1.778 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.631 -0.271 0.513 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.865 1.445 0.860 1.00 0.00 H new ATOM 953 N ILE A 57 8.365 -4.380 -0.934 1.00 0.00 N ATOM 954 CA ILE A 57 8.075 -4.953 -2.242 1.00 0.00 C ATOM 955 C ILE A 57 6.583 -4.874 -2.547 1.00 0.00 C ATOM 956 O ILE A 57 6.182 -4.711 -3.699 1.00 0.00 O ATOM 957 CB ILE A 57 8.534 -6.422 -2.330 1.00 0.00 C ATOM 958 CG1 ILE A 57 10.000 -6.550 -1.912 1.00 0.00 C ATOM 959 CG2 ILE A 57 8.332 -6.961 -3.740 1.00 0.00 C ATOM 960 CD1 ILE A 57 10.317 -7.850 -1.206 1.00 0.00 C ATOM 0 H ILE A 57 8.773 -5.035 -0.267 1.00 0.00 H new ATOM 0 HA ILE A 57 8.628 -4.370 -2.978 1.00 0.00 H new ATOM 0 HB ILE A 57 7.927 -7.014 -1.645 1.00 0.00 H new ATOM 0 HG12 ILE A 57 10.630 -6.464 -2.797 1.00 0.00 H new ATOM 0 HG13 ILE A 57 10.256 -5.718 -1.256 1.00 0.00 H new ATOM 0 HG21 ILE A 57 8.661 -7.999 -3.783 1.00 0.00 H new ATOM 0 HG22 ILE A 57 7.276 -6.904 -4.003 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.914 -6.366 -4.444 1.00 0.00 H new ATOM 0 HD11 ILE A 57 11.374 -7.871 -0.939 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.713 -7.930 -0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 57 10.093 -8.687 -1.867 1.00 0.00 H new ATOM 972 N GLN A 58 5.766 -4.987 -1.504 1.00 0.00 N ATOM 973 CA GLN A 58 4.318 -4.923 -1.659 1.00 0.00 C ATOM 974 C GLN A 58 3.887 -3.530 -2.102 1.00 0.00 C ATOM 975 O GLN A 58 3.082 -3.382 -3.021 1.00 0.00 O ATOM 976 CB GLN A 58 3.625 -5.293 -0.345 1.00 0.00 C ATOM 977 CG GLN A 58 3.210 -6.754 -0.266 1.00 0.00 C ATOM 978 CD GLN A 58 3.841 -7.479 0.907 1.00 0.00 C ATOM 979 OE1 GLN A 58 4.398 -8.565 0.754 1.00 0.00 O ATOM 980 NE2 GLN A 58 3.756 -6.878 2.089 1.00 0.00 N ATOM 0 H GLN A 58 6.082 -5.123 -0.544 1.00 0.00 H new ATOM 0 HA GLN A 58 4.024 -5.639 -2.427 1.00 0.00 H new ATOM 0 HB2 GLN A 58 4.295 -5.069 0.485 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.742 -4.666 -0.220 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.125 -6.815 -0.185 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.489 -7.257 -1.192 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.285 -5.977 2.170 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.162 -7.318 2.915 1.00 0.00 H new ATOM 989 N VAL A 59 4.432 -2.510 -1.447 1.00 0.00 N ATOM 990 CA VAL A 59 4.108 -1.129 -1.779 1.00 0.00 C ATOM 991 C VAL A 59 4.546 -0.798 -3.200 1.00 0.00 C ATOM 992 O VAL A 59 3.850 -0.088 -3.927 1.00 0.00 O ATOM 993 CB VAL A 59 4.773 -0.141 -0.802 1.00 0.00 C ATOM 994 CG1 VAL A 59 4.276 1.275 -1.054 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.516 -0.558 0.638 1.00 0.00 C ATOM 0 H VAL A 59 5.100 -2.615 -0.683 1.00 0.00 H new ATOM 0 HA VAL A 59 3.026 -1.026 -1.698 1.00 0.00 H new ATOM 0 HB VAL A 59 5.849 -0.158 -0.973 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.757 1.959 -0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.519 1.570 -2.075 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.196 1.312 -0.913 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.994 0.152 1.313 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.443 -0.572 0.827 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.927 -1.553 0.808 1.00 0.00 H new ATOM 1005 N GLU A 60 5.704 -1.320 -3.591 1.00 0.00 N ATOM 1006 CA GLU A 60 6.234 -1.084 -4.929 1.00 0.00 C ATOM 1007 C GLU A 60 5.268 -1.606 -5.987 1.00 0.00 C ATOM 1008 O GLU A 60 4.966 -0.916 -6.961 1.00 0.00 O ATOM 1009 CB GLU A 60 7.598 -1.760 -5.086 1.00 0.00 C ATOM 1010 CG GLU A 60 8.701 -1.109 -4.266 1.00 0.00 C ATOM 1011 CD GLU A 60 10.081 -1.369 -4.836 1.00 0.00 C ATOM 1012 OE1 GLU A 60 10.272 -1.154 -6.051 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.972 -1.788 -4.067 1.00 0.00 O ATOM 0 H GLU A 60 6.293 -1.908 -3.001 1.00 0.00 H new ATOM 0 HA GLU A 60 6.354 -0.009 -5.066 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.511 -2.807 -4.795 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.882 -1.745 -6.138 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.528 -0.034 -4.219 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.658 -1.484 -3.243 1.00 0.00 H new ATOM 1020 N LYS A 61 4.783 -2.826 -5.784 1.00 0.00 N ATOM 1021 CA LYS A 61 3.847 -3.442 -6.716 1.00 0.00 C ATOM 1022 C LYS A 61 2.456 -2.833 -6.565 1.00 0.00 C ATOM 1023 O LYS A 61 1.737 -2.652 -7.548 1.00 0.00 O ATOM 1024 CB LYS A 61 3.787 -4.954 -6.488 1.00 0.00 C ATOM 1025 CG LYS A 61 4.579 -5.755 -7.509 1.00 0.00 C ATOM 1026 CD LYS A 61 6.032 -5.312 -7.561 1.00 0.00 C ATOM 1027 CE LYS A 61 6.965 -6.485 -7.808 1.00 0.00 C ATOM 1028 NZ LYS A 61 8.042 -6.144 -8.778 1.00 0.00 N ATOM 0 H LYS A 61 5.023 -3.408 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 61 4.199 -3.252 -7.730 1.00 0.00 H new ATOM 0 HB2 LYS A 61 4.165 -5.178 -5.490 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.746 -5.276 -6.514 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.530 -6.815 -7.259 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.127 -5.639 -8.494 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.159 -4.572 -8.351 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.299 -4.825 -6.623 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.412 -6.798 -6.864 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.392 -7.332 -8.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.657 -6.971 -8.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.617 -5.870 -9.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.606 -5.353 -8.407 1.00 0.00 H new ATOM 1042 N VAL A 62 2.082 -2.518 -5.329 1.00 0.00 N ATOM 1043 CA VAL A 62 0.779 -1.930 -5.052 1.00 0.00 C ATOM 1044 C VAL A 62 0.675 -0.532 -5.656 1.00 0.00 C ATOM 1045 O VAL A 62 -0.405 -0.100 -6.058 1.00 0.00 O ATOM 1046 CB VAL A 62 0.499 -1.864 -3.534 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.613 -0.871 -3.224 1.00 0.00 C ATOM 1048 CG2 VAL A 62 0.143 -3.245 -3.001 1.00 0.00 C ATOM 0 H VAL A 62 2.664 -2.661 -4.504 1.00 0.00 H new ATOM 0 HA VAL A 62 0.030 -2.574 -5.512 1.00 0.00 H new ATOM 0 HB VAL A 62 1.406 -1.519 -3.037 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.789 -0.845 -2.149 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.321 0.121 -3.568 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.527 -1.177 -3.734 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.052 -3.183 -1.930 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -0.747 -3.613 -3.511 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.973 -3.929 -3.180 1.00 0.00 H new ATOM 1058 N PHE A 63 1.798 0.172 -5.715 1.00 0.00 N ATOM 1059 CA PHE A 63 1.821 1.519 -6.272 1.00 0.00 C ATOM 1060 C PHE A 63 1.635 1.480 -7.786 1.00 0.00 C ATOM 1061 O PHE A 63 0.911 2.297 -8.356 1.00 0.00 O ATOM 1062 CB PHE A 63 3.138 2.214 -5.923 1.00 0.00 C ATOM 1063 CG PHE A 63 3.111 3.699 -6.147 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.145 4.487 -5.540 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.050 4.308 -6.964 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.118 5.854 -5.744 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.028 5.674 -7.173 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.061 6.448 -6.561 1.00 0.00 C ATOM 0 H PHE A 63 2.702 -0.166 -5.385 1.00 0.00 H new ATOM 0 HA PHE A 63 0.996 2.083 -5.837 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.378 2.017 -4.878 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.939 1.779 -6.521 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.406 4.028 -4.901 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.809 3.708 -7.444 1.00 0.00 H new ATOM 0 HE1 PHE A 63 1.361 6.457 -5.265 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.765 6.135 -7.813 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.042 7.516 -6.721 1.00 0.00 H new ATOM 1078 N SER A 64 2.296 0.525 -8.431 1.00 0.00 N ATOM 1079 CA SER A 64 2.208 0.374 -9.877 1.00 0.00 C ATOM 1080 C SER A 64 0.873 -0.240 -10.296 1.00 0.00 C ATOM 1081 O SER A 64 0.357 0.054 -11.374 1.00 0.00 O ATOM 1082 CB SER A 64 3.360 -0.492 -10.390 1.00 0.00 C ATOM 1083 OG SER A 64 3.498 -0.380 -11.795 1.00 0.00 O ATOM 0 H SER A 64 2.900 -0.157 -7.973 1.00 0.00 H new ATOM 0 HA SER A 64 2.277 1.368 -10.318 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.289 -0.191 -9.905 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.183 -1.533 -10.121 1.00 0.00 H new ATOM 0 HG SER A 64 4.242 -0.942 -12.096 1.00 0.00 H new ATOM 1089 N ILE A 65 0.327 -1.107 -9.446 1.00 0.00 N ATOM 1090 CA ILE A 65 -0.937 -1.773 -9.744 1.00 0.00 C ATOM 1091 C ILE A 65 -2.133 -0.843 -9.549 1.00 0.00 C ATOM 1092 O ILE A 65 -3.056 -0.834 -10.360 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.120 -3.042 -8.882 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.190 -3.948 -9.491 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.479 -2.680 -7.447 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.277 -5.307 -8.833 1.00 0.00 C ATOM 0 H ILE A 65 0.739 -1.364 -8.549 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.895 -2.061 -10.794 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.173 -3.582 -8.866 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.159 -3.454 -9.415 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.981 -4.080 -10.553 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.602 -3.591 -6.862 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.682 -2.076 -7.014 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.410 -2.114 -7.437 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.057 -5.896 -9.316 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.321 -5.821 -8.931 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.516 -5.185 -7.777 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.116 -0.068 -8.470 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.210 0.855 -8.180 1.00 0.00 C ATOM 1110 C ILE A 66 -3.466 1.801 -9.349 1.00 0.00 C ATOM 1111 O ILE A 66 -4.605 2.182 -9.612 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.931 1.689 -6.914 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.586 2.409 -7.038 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.957 0.803 -5.677 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -1.220 3.222 -5.815 1.00 0.00 C ATOM 0 H ILE A 66 -1.361 -0.059 -7.784 1.00 0.00 H new ATOM 0 HA ILE A 66 -4.095 0.241 -8.013 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.714 2.440 -6.811 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.804 1.672 -7.222 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.614 3.067 -7.907 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.758 1.408 -4.792 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.938 0.336 -5.585 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.194 0.030 -5.767 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.255 3.704 -5.974 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.982 3.982 -5.642 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.159 2.566 -4.947 1.00 0.00 H new ATOM 1127 N SER A 67 -2.399 2.183 -10.042 1.00 0.00 N ATOM 1128 CA SER A 67 -2.511 3.092 -11.177 1.00 0.00 C ATOM 1129 C SER A 67 -3.139 2.399 -12.383 1.00 0.00 C ATOM 1130 O SER A 67 -4.087 2.911 -12.980 1.00 0.00 O ATOM 1131 CB SER A 67 -1.133 3.642 -11.552 1.00 0.00 C ATOM 1132 OG SER A 67 -0.113 2.700 -11.269 1.00 0.00 O ATOM 0 H SER A 67 -1.447 1.878 -9.838 1.00 0.00 H new ATOM 0 HA SER A 67 -3.160 3.916 -10.882 1.00 0.00 H new ATOM 0 HB2 SER A 67 -1.115 3.894 -12.612 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.944 4.564 -11.002 1.00 0.00 H new ATOM 0 HG SER A 67 -0.402 1.809 -11.557 1.00 0.00 H new ATOM 1138 N SER A 68 -2.602 1.238 -12.743 1.00 0.00 N ATOM 1139 CA SER A 68 -3.107 0.482 -13.885 1.00 0.00 C ATOM 1140 C SER A 68 -4.445 -0.179 -13.568 1.00 0.00 C ATOM 1141 O SER A 68 -5.404 -0.060 -14.330 1.00 0.00 O ATOM 1142 CB SER A 68 -2.090 -0.580 -14.305 1.00 0.00 C ATOM 1143 OG SER A 68 -2.680 -1.544 -15.159 1.00 0.00 O ATOM 0 H SER A 68 -1.817 0.800 -12.261 1.00 0.00 H new ATOM 0 HA SER A 68 -3.261 1.182 -14.706 1.00 0.00 H new ATOM 0 HB2 SER A 68 -1.252 -0.104 -14.814 1.00 0.00 H new ATOM 0 HB3 SER A 68 -1.687 -1.072 -13.420 1.00 0.00 H new ATOM 0 HG SER A 68 -2.008 -2.210 -15.414 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.501 -0.882 -12.442 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.718 -1.572 -12.026 1.00 0.00 C ATOM 1151 C GLU A 69 -6.891 -0.602 -11.909 1.00 0.00 C ATOM 1152 O GLU A 69 -7.975 -0.859 -12.433 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.495 -2.280 -10.690 1.00 0.00 C ATOM 1154 CG GLU A 69 -6.343 -3.529 -10.515 1.00 0.00 C ATOM 1155 CD GLU A 69 -6.841 -3.702 -9.094 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -5.998 -3.806 -8.178 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -8.074 -3.733 -8.895 1.00 0.00 O ATOM 0 H GLU A 69 -3.716 -0.989 -11.799 1.00 0.00 H new ATOM 0 HA GLU A 69 -5.960 -2.311 -12.789 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.443 -2.550 -10.603 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.714 -1.585 -9.879 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -7.196 -3.482 -11.192 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -5.758 -4.404 -10.800 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.670 0.511 -11.216 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.714 1.513 -11.031 1.00 0.00 C ATOM 1166 C LYS A 70 -7.790 2.452 -12.230 1.00 0.00 C ATOM 1167 O LYS A 70 -8.848 2.613 -12.838 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.459 2.315 -9.754 1.00 0.00 C ATOM 1169 CG LYS A 70 -7.085 1.454 -8.557 1.00 0.00 C ATOM 1170 CD LYS A 70 -8.217 0.514 -8.168 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.707 0.783 -6.754 1.00 0.00 C ATOM 1172 NZ LYS A 70 -9.865 1.719 -6.735 1.00 0.00 N ATOM 0 H LYS A 70 -5.780 0.741 -10.774 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.668 0.993 -10.941 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.659 3.032 -9.939 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.353 2.890 -9.512 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -6.193 0.873 -8.790 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.836 2.094 -7.711 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -9.044 0.630 -8.869 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.876 -0.518 -8.245 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.993 -0.158 -6.284 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.893 1.201 -6.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.222 1.810 -5.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.563 2.652 -7.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.620 1.350 -7.348 1.00 0.00 H new ATOM 1186 N GLU A 71 -6.661 3.069 -12.565 1.00 0.00 N ATOM 1187 CA GLU A 71 -6.600 3.992 -13.693 1.00 0.00 C ATOM 1188 C GLU A 71 -7.554 5.166 -13.489 1.00 0.00 C ATOM 1189 O GLU A 71 -8.772 4.999 -13.508 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.939 3.262 -14.995 1.00 0.00 C ATOM 1191 CG GLU A 71 -5.715 2.782 -15.757 1.00 0.00 C ATOM 1192 CD GLU A 71 -6.063 2.221 -17.123 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -6.916 2.822 -17.811 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -5.484 1.182 -17.503 1.00 0.00 O ATOM 0 H GLU A 71 -5.777 2.947 -12.072 1.00 0.00 H new ATOM 0 HA GLU A 71 -5.584 4.381 -13.757 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.574 2.406 -14.768 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -7.518 3.928 -15.635 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -5.017 3.611 -15.875 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -5.205 2.016 -15.173 1.00 0.00 H new