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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 70 LYS NZ :NH3+ -154:sc= 0.759 (180deg=-0.383!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.255 K(o=-0.26,f=-2.7!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 100:sc= -0.76 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= -1.51 K(o=-1.5,f=-0.28) USER MOD Single : A 32 THR OG1 : rot 167:sc= 0.0685 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 58 GLN : amide:sc= -0.0701 X(o=-0.07,f=0) USER MOD Single : A 61 LYS NZ :NH3+ -142:sc= -0.308 (180deg=-2.97!) USER MOD Single : A 64 SER OG : rot 80:sc= 0.0107 USER MOD Single : A 67 SER OG : rot 43:sc= 0.587 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.172 -6.636 0.254 1.00 0.00 N ATOM 164 CA ARG A 11 -5.031 -5.740 -0.511 1.00 0.00 C ATOM 165 C ARG A 11 -5.146 -4.380 0.171 1.00 0.00 C ATOM 166 O ARG A 11 -5.311 -3.356 -0.492 1.00 0.00 O ATOM 167 CB ARG A 11 -6.421 -6.355 -0.682 1.00 0.00 C ATOM 168 CG ARG A 11 -7.295 -5.615 -1.682 1.00 0.00 C ATOM 169 CD ARG A 11 -8.357 -6.526 -2.275 1.00 0.00 C ATOM 170 NE ARG A 11 -9.609 -5.817 -2.528 1.00 0.00 N ATOM 171 CZ ARG A 11 -10.641 -6.347 -3.181 1.00 0.00 C ATOM 172 NH1 ARG A 11 -10.574 -7.587 -3.648 1.00 0.00 N ATOM 173 NH2 ARG A 11 -11.743 -5.633 -3.366 1.00 0.00 N ATOM 0 HA ARG A 11 -4.580 -5.597 -1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.314 -7.391 -1.003 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.924 -6.371 0.285 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.774 -4.768 -1.191 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.673 -5.211 -2.481 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.988 -6.954 -3.207 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.542 -7.357 -1.595 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.698 -4.861 -2.184 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.728 -8.140 -3.508 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.368 -7.987 -4.147 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.799 -4.679 -3.008 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.535 -6.037 -3.866 1.00 0.00 H new ATOM 187 N LYS A 12 -5.059 -4.378 1.497 1.00 0.00 N ATOM 188 CA LYS A 12 -5.156 -3.143 2.269 1.00 0.00 C ATOM 189 C LYS A 12 -4.134 -2.118 1.791 1.00 0.00 C ATOM 190 O LYS A 12 -4.405 -0.918 1.779 1.00 0.00 O ATOM 191 CB LYS A 12 -4.948 -3.428 3.758 1.00 0.00 C ATOM 192 CG LYS A 12 -6.233 -3.763 4.498 1.00 0.00 C ATOM 193 CD LYS A 12 -6.581 -5.236 4.371 1.00 0.00 C ATOM 194 CE LYS A 12 -7.704 -5.627 5.317 1.00 0.00 C ATOM 195 NZ LYS A 12 -7.185 -6.238 6.573 1.00 0.00 N ATOM 0 H LYS A 12 -4.922 -5.217 2.060 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.154 -2.731 2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.249 -4.257 3.867 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.486 -2.558 4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.126 -3.503 5.551 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.050 -3.160 4.102 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.876 -5.454 3.345 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.698 -5.839 4.584 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.297 -4.746 5.560 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.370 -6.332 4.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.982 -6.491 7.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.640 -7.094 6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.570 -5.557 7.062 1.00 0.00 H new ATOM 209 N LEU A 13 -2.959 -2.596 1.394 1.00 0.00 N ATOM 210 CA LEU A 13 -1.901 -1.716 0.913 1.00 0.00 C ATOM 211 C LEU A 13 -2.388 -0.877 -0.264 1.00 0.00 C ATOM 212 O LEU A 13 -2.098 0.316 -0.351 1.00 0.00 O ATOM 213 CB LEU A 13 -0.676 -2.534 0.498 1.00 0.00 C ATOM 214 CG LEU A 13 0.671 -1.851 0.739 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.710 -0.494 0.055 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.935 -1.707 2.231 1.00 0.00 C ATOM 0 H LEU A 13 -2.716 -3.587 1.396 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.622 -1.045 1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.689 -3.479 1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.760 -2.773 -0.562 1.00 0.00 H new ATOM 0 HG LEU A 13 1.456 -2.474 0.310 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.676 -0.022 0.237 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.566 -0.623 -1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.083 0.138 0.454 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.898 -1.219 2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.147 -1.105 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.950 -2.693 2.695 1.00 0.00 H new ATOM 228 N LYS A 14 -3.137 -1.508 -1.162 1.00 0.00 N ATOM 229 CA LYS A 14 -3.671 -0.819 -2.330 1.00 0.00 C ATOM 230 C LYS A 14 -4.832 0.089 -1.940 1.00 0.00 C ATOM 231 O LYS A 14 -4.849 1.271 -2.282 1.00 0.00 O ATOM 232 CB LYS A 14 -4.131 -1.833 -3.379 1.00 0.00 C ATOM 233 CG LYS A 14 -4.450 -1.210 -4.729 1.00 0.00 C ATOM 234 CD LYS A 14 -5.584 -1.943 -5.428 1.00 0.00 C ATOM 235 CE LYS A 14 -6.928 -1.618 -4.798 1.00 0.00 C ATOM 236 NZ LYS A 14 -8.017 -2.478 -5.338 1.00 0.00 N ATOM 0 H LYS A 14 -3.388 -2.495 -1.103 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.878 -0.203 -2.754 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.354 -2.586 -3.510 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.016 -2.350 -3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.722 -0.163 -4.593 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.561 -1.229 -5.359 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.600 -1.670 -6.483 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.409 -3.018 -5.380 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.864 -1.749 -3.718 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.170 -0.570 -4.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.917 -2.225 -4.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.096 -2.334 -6.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.800 -3.476 -5.144 1.00 0.00 H new ATOM 250 N GLN A 15 -5.801 -0.473 -1.223 1.00 0.00 N ATOM 251 CA GLN A 15 -6.971 0.281 -0.784 1.00 0.00 C ATOM 252 C GLN A 15 -6.565 1.481 0.067 1.00 0.00 C ATOM 253 O GLN A 15 -7.046 2.595 -0.143 1.00 0.00 O ATOM 254 CB GLN A 15 -7.917 -0.622 0.008 1.00 0.00 C ATOM 255 CG GLN A 15 -9.245 0.034 0.347 1.00 0.00 C ATOM 256 CD GLN A 15 -10.350 -0.356 -0.615 1.00 0.00 C ATOM 257 OE1 GLN A 15 -10.210 -1.304 -1.387 1.00 0.00 O ATOM 258 NE2 GLN A 15 -11.456 0.377 -0.574 1.00 0.00 N ATOM 0 H GLN A 15 -5.799 -1.451 -0.933 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.485 0.649 -1.672 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.106 -1.529 -0.567 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.426 -0.927 0.932 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.535 -0.244 1.360 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.124 1.117 0.336 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.529 1.154 0.082 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.233 0.163 -1.199 1.00 0.00 H new ATOM 267 N ARG A 16 -5.679 1.248 1.029 1.00 0.00 N ATOM 268 CA ARG A 16 -5.214 2.315 1.909 1.00 0.00 C ATOM 269 C ARG A 16 -4.448 3.370 1.119 1.00 0.00 C ATOM 270 O ARG A 16 -4.610 4.570 1.345 1.00 0.00 O ATOM 271 CB ARG A 16 -4.327 1.743 3.018 1.00 0.00 C ATOM 272 CG ARG A 16 -4.399 2.524 4.320 1.00 0.00 C ATOM 273 CD ARG A 16 -4.388 1.599 5.528 1.00 0.00 C ATOM 274 NE ARG A 16 -5.245 2.090 6.605 1.00 0.00 N ATOM 275 CZ ARG A 16 -5.704 1.327 7.595 1.00 0.00 C ATOM 276 NH1 ARG A 16 -5.391 0.038 7.647 1.00 0.00 N ATOM 277 NH2 ARG A 16 -6.477 1.854 8.534 1.00 0.00 N ATOM 0 H ARG A 16 -5.269 0.333 1.219 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.086 2.787 2.362 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.618 0.710 3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.294 1.725 2.672 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.556 3.212 4.380 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.305 3.129 4.332 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.719 0.605 5.226 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.367 1.496 5.896 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.507 3.076 6.598 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.796 -0.372 6.927 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.745 -0.542 8.407 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.720 2.844 8.498 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.829 1.270 9.292 1.00 0.00 H new ATOM 291 N VAL A 17 -3.612 2.916 0.189 1.00 0.00 N ATOM 292 CA VAL A 17 -2.821 3.823 -0.633 1.00 0.00 C ATOM 293 C VAL A 17 -3.717 4.657 -1.548 1.00 0.00 C ATOM 294 O VAL A 17 -3.618 5.883 -1.571 1.00 0.00 O ATOM 295 CB VAL A 17 -1.781 3.049 -1.478 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.313 3.868 -2.675 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.594 2.649 -0.616 1.00 0.00 C ATOM 0 H VAL A 17 -3.466 1.927 -0.013 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.290 4.494 0.042 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.264 2.149 -1.859 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.583 3.294 -3.246 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.167 4.104 -3.310 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.854 4.793 -2.326 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.130 2.105 -1.223 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.125 3.543 -0.206 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.935 2.011 0.200 1.00 0.00 H new ATOM 307 N ILE A 18 -4.590 3.994 -2.301 1.00 0.00 N ATOM 308 CA ILE A 18 -5.491 4.694 -3.213 1.00 0.00 C ATOM 309 C ILE A 18 -6.304 5.754 -2.477 1.00 0.00 C ATOM 310 O ILE A 18 -6.581 6.824 -3.020 1.00 0.00 O ATOM 311 CB ILE A 18 -6.450 3.721 -3.929 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.348 3.005 -2.918 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.664 2.713 -4.756 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.418 2.149 -3.561 1.00 0.00 C ATOM 0 H ILE A 18 -4.693 2.979 -2.299 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.864 5.178 -3.962 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.086 4.297 -4.601 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.730 2.378 -2.275 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.824 3.747 -2.277 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.355 2.034 -5.255 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.070 3.240 -5.503 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.003 2.143 -4.103 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.017 1.672 -2.785 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.060 2.774 -4.182 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.949 1.384 -4.180 1.00 0.00 H new ATOM 326 N GLN A 19 -6.679 5.451 -1.239 1.00 0.00 N ATOM 327 CA GLN A 19 -7.457 6.380 -0.429 1.00 0.00 C ATOM 328 C GLN A 19 -6.597 7.555 0.027 1.00 0.00 C ATOM 329 O GLN A 19 -7.086 8.674 0.178 1.00 0.00 O ATOM 330 CB GLN A 19 -8.043 5.662 0.789 1.00 0.00 C ATOM 331 CG GLN A 19 -9.346 4.935 0.499 1.00 0.00 C ATOM 332 CD GLN A 19 -10.162 4.682 1.751 1.00 0.00 C ATOM 333 OE1 GLN A 19 -11.304 5.125 1.861 1.00 0.00 O ATOM 334 NE2 GLN A 19 -9.578 3.965 2.703 1.00 0.00 N ATOM 0 H GLN A 19 -6.457 4.570 -0.775 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.272 6.764 -1.043 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.312 4.945 1.164 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.212 6.390 1.583 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.937 5.523 -0.203 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.127 3.984 0.014 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.629 3.617 2.570 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.079 3.762 3.568 1.00 0.00 H new ATOM 343 N TYR A 20 -5.313 7.290 0.249 1.00 0.00 N ATOM 344 CA TYR A 20 -4.384 8.324 0.696 1.00 0.00 C ATOM 345 C TYR A 20 -4.058 9.302 -0.431 1.00 0.00 C ATOM 346 O TYR A 20 -3.951 10.508 -0.203 1.00 0.00 O ATOM 347 CB TYR A 20 -3.095 7.686 1.223 1.00 0.00 C ATOM 348 CG TYR A 20 -2.842 7.950 2.691 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.140 9.183 3.258 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.304 6.965 3.509 1.00 0.00 C ATOM 351 CE1 TYR A 20 -2.910 9.426 4.598 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.072 7.200 4.851 1.00 0.00 C ATOM 353 CZ TYR A 20 -2.376 8.432 5.390 1.00 0.00 C ATOM 354 OH TYR A 20 -2.146 8.671 6.726 1.00 0.00 O ATOM 0 H TYR A 20 -4.892 6.369 0.127 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.865 8.881 1.500 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.140 6.609 1.059 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.251 8.062 0.645 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.558 9.964 2.641 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.063 5.999 3.089 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.147 10.390 5.023 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.655 6.423 5.474 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.874 8.286 7.257 1.00 0.00 H new ATOM 364 N LEU A 21 -3.899 8.780 -1.642 1.00 0.00 N ATOM 365 CA LEU A 21 -3.580 9.618 -2.795 1.00 0.00 C ATOM 366 C LEU A 21 -4.796 10.431 -3.227 1.00 0.00 C ATOM 367 O LEU A 21 -4.703 11.639 -3.446 1.00 0.00 O ATOM 368 CB LEU A 21 -3.082 8.768 -3.968 1.00 0.00 C ATOM 369 CG LEU A 21 -2.241 7.542 -3.589 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.705 6.315 -4.362 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.764 7.802 -3.845 1.00 0.00 C ATOM 0 H LEU A 21 -3.985 7.786 -1.852 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.786 10.303 -2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.946 8.431 -4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.490 9.403 -4.627 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.377 7.353 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.097 5.456 -4.080 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.750 6.112 -4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.601 6.498 -5.431 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.186 6.920 -3.569 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.611 8.020 -4.902 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.435 8.652 -3.247 1.00 0.00 H new ATOM 383 N SER A 22 -5.938 9.759 -3.349 1.00 0.00 N ATOM 384 CA SER A 22 -7.174 10.419 -3.757 1.00 0.00 C ATOM 385 C SER A 22 -7.535 11.547 -2.796 1.00 0.00 C ATOM 386 O SER A 22 -7.814 12.670 -3.218 1.00 0.00 O ATOM 387 CB SER A 22 -8.318 9.405 -3.824 1.00 0.00 C ATOM 388 OG SER A 22 -8.442 8.861 -5.127 1.00 0.00 O ATOM 0 H SER A 22 -6.033 8.759 -3.171 1.00 0.00 H new ATOM 0 HA SER A 22 -7.017 10.848 -4.747 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.140 8.603 -3.107 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.253 9.887 -3.537 1.00 0.00 H new ATOM 0 HG SER A 22 -9.179 8.215 -5.143 1.00 0.00 H new ATOM 394 N SER A 23 -7.530 11.242 -1.502 1.00 0.00 N ATOM 395 CA SER A 23 -7.857 12.232 -0.483 1.00 0.00 C ATOM 396 C SER A 23 -6.857 13.382 -0.500 1.00 0.00 C ATOM 397 O SER A 23 -7.223 14.541 -0.302 1.00 0.00 O ATOM 398 CB SER A 23 -7.880 11.582 0.902 1.00 0.00 C ATOM 399 OG SER A 23 -9.158 11.043 1.191 1.00 0.00 O ATOM 0 H SER A 23 -7.303 10.318 -1.135 1.00 0.00 H new ATOM 0 HA SER A 23 -8.846 12.631 -0.706 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.130 10.793 0.949 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.614 12.320 1.658 1.00 0.00 H new ATOM 0 HG SER A 23 -9.146 10.632 2.081 1.00 0.00 H new ATOM 405 N ASN A 24 -5.591 13.055 -0.738 1.00 0.00 N ATOM 406 CA ASN A 24 -4.536 14.061 -0.781 1.00 0.00 C ATOM 407 C ASN A 24 -3.331 13.553 -1.566 1.00 0.00 C ATOM 408 O ASN A 24 -3.076 12.350 -1.623 1.00 0.00 O ATOM 409 CB ASN A 24 -4.108 14.448 0.637 1.00 0.00 C ATOM 410 CG ASN A 24 -3.959 13.245 1.550 1.00 0.00 C ATOM 411 OD1 ASN A 24 -4.748 13.052 2.475 1.00 0.00 O ATOM 412 ND2 ASN A 24 -2.945 12.428 1.292 1.00 0.00 N ATOM 0 H ASN A 24 -5.271 12.101 -0.904 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.932 14.942 -1.286 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.161 14.985 0.593 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.843 15.132 1.061 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.796 11.602 1.871 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.315 12.627 0.515 1.00 0.00 H new ATOM 419 N ARG A 25 -2.594 14.478 -2.173 1.00 0.00 N ATOM 420 CA ARG A 25 -1.416 14.125 -2.957 1.00 0.00 C ATOM 421 C ARG A 25 -0.399 13.369 -2.106 1.00 0.00 C ATOM 422 O ARG A 25 0.232 12.422 -2.573 1.00 0.00 O ATOM 423 CB ARG A 25 -0.772 15.383 -3.545 1.00 0.00 C ATOM 424 CG ARG A 25 -0.427 16.436 -2.505 1.00 0.00 C ATOM 425 CD ARG A 25 -0.270 17.813 -3.132 1.00 0.00 C ATOM 426 NE ARG A 25 -1.177 18.792 -2.536 1.00 0.00 N ATOM 427 CZ ARG A 25 -1.516 19.940 -3.119 1.00 0.00 C ATOM 428 NH1 ARG A 25 -1.025 20.258 -4.310 1.00 0.00 N ATOM 429 NH2 ARG A 25 -2.348 20.772 -2.508 1.00 0.00 N ATOM 0 H ARG A 25 -2.792 15.478 -2.137 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.736 13.474 -3.771 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.136 15.100 -4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.450 15.818 -4.279 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.209 16.468 -1.746 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.498 16.159 -1.999 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.759 18.151 -3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.460 17.748 -4.203 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.574 18.583 -1.620 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.384 19.622 -4.784 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.288 21.139 -4.752 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.728 20.532 -1.592 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.608 21.652 -2.954 1.00 0.00 H new ATOM 520 N ASP A 31 6.934 7.893 -3.842 1.00 0.00 N ATOM 521 CA ASP A 31 7.705 6.815 -4.450 1.00 0.00 C ATOM 522 C ASP A 31 7.410 5.483 -3.766 1.00 0.00 C ATOM 523 O ASP A 31 6.732 5.438 -2.740 1.00 0.00 O ATOM 524 CB ASP A 31 9.202 7.124 -4.371 1.00 0.00 C ATOM 525 CG ASP A 31 9.923 6.825 -5.671 1.00 0.00 C ATOM 526 OD1 ASP A 31 9.451 5.945 -6.422 1.00 0.00 O ATOM 527 OD2 ASP A 31 10.959 7.469 -5.938 1.00 0.00 O ATOM 0 HA ASP A 31 7.413 6.737 -5.497 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.340 8.174 -4.115 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.649 6.539 -3.568 1.00 0.00 H new ATOM 532 N THR A 32 7.925 4.401 -4.342 1.00 0.00 N ATOM 533 CA THR A 32 7.715 3.069 -3.786 1.00 0.00 C ATOM 534 C THR A 32 8.302 2.966 -2.382 1.00 0.00 C ATOM 535 O THR A 32 7.581 2.720 -1.414 1.00 0.00 O ATOM 536 CB THR A 32 8.345 2.009 -4.693 1.00 0.00 C ATOM 537 OG1 THR A 32 9.587 2.462 -5.204 1.00 0.00 O ATOM 538 CG2 THR A 32 7.472 1.633 -5.870 1.00 0.00 C ATOM 0 H THR A 32 8.489 4.420 -5.191 1.00 0.00 H new ATOM 0 HA THR A 32 6.641 2.894 -3.725 1.00 0.00 H new ATOM 0 HB THR A 32 8.475 1.129 -4.063 1.00 0.00 H new ATOM 0 HG1 THR A 32 10.069 1.710 -5.606 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.978 0.878 -6.472 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.525 1.233 -5.508 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.283 2.516 -6.480 1.00 0.00 H new ATOM 546 N GLY A 33 9.613 3.157 -2.278 1.00 0.00 N ATOM 547 CA GLY A 33 10.273 3.082 -0.988 1.00 0.00 C ATOM 548 C GLY A 33 9.798 4.156 -0.030 1.00 0.00 C ATOM 549 O GLY A 33 9.767 3.946 1.183 1.00 0.00 O ATOM 0 H GLY A 33 10.230 3.362 -3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.093 2.101 -0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.350 3.175 -1.128 1.00 0.00 H new ATOM 553 N ILE A 34 9.428 5.310 -0.575 1.00 0.00 N ATOM 554 CA ILE A 34 8.952 6.423 0.239 1.00 0.00 C ATOM 555 C ILE A 34 7.537 6.167 0.747 1.00 0.00 C ATOM 556 O ILE A 34 7.247 6.356 1.928 1.00 0.00 O ATOM 557 CB ILE A 34 8.970 7.743 -0.552 1.00 0.00 C ATOM 558 CG1 ILE A 34 10.326 7.938 -1.232 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.658 8.917 0.364 1.00 0.00 C ATOM 560 CD1 ILE A 34 10.400 9.182 -2.090 1.00 0.00 C ATOM 0 H ILE A 34 9.449 5.499 -1.577 1.00 0.00 H new ATOM 0 HA ILE A 34 9.630 6.507 1.088 1.00 0.00 H new ATOM 0 HB ILE A 34 8.201 7.695 -1.323 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.102 7.987 -0.468 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.542 7.067 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.675 9.842 -0.212 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.670 8.782 0.805 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.405 8.969 1.156 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.390 9.255 -2.540 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.647 9.127 -2.876 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.216 10.061 -1.473 1.00 0.00 H new ATOM 572 N LEU A 35 6.660 5.737 -0.154 1.00 0.00 N ATOM 573 CA LEU A 35 5.274 5.458 0.201 1.00 0.00 C ATOM 574 C LEU A 35 5.193 4.361 1.259 1.00 0.00 C ATOM 575 O LEU A 35 4.492 4.503 2.260 1.00 0.00 O ATOM 576 CB LEU A 35 4.482 5.042 -1.040 1.00 0.00 C ATOM 577 CG LEU A 35 2.988 4.802 -0.806 1.00 0.00 C ATOM 578 CD1 LEU A 35 2.285 6.106 -0.464 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.355 4.156 -2.030 1.00 0.00 C ATOM 0 H LEU A 35 6.885 5.574 -1.135 1.00 0.00 H new ATOM 0 HA LEU A 35 4.841 6.369 0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.595 5.815 -1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.922 4.130 -1.444 1.00 0.00 H new ATOM 0 HG LEU A 35 2.876 4.122 0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.224 5.916 -0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.721 6.528 0.441 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.405 6.811 -1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.293 3.992 -1.847 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.478 4.812 -2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.840 3.201 -2.229 1.00 0.00 H new ATOM 591 N ALA A 36 5.915 3.269 1.030 1.00 0.00 N ATOM 592 CA ALA A 36 5.924 2.146 1.961 1.00 0.00 C ATOM 593 C ALA A 36 6.342 2.588 3.360 1.00 0.00 C ATOM 594 O ALA A 36 5.652 2.310 4.341 1.00 0.00 O ATOM 595 CB ALA A 36 6.852 1.051 1.456 1.00 0.00 C ATOM 0 H ALA A 36 6.502 3.138 0.206 1.00 0.00 H new ATOM 0 HA ALA A 36 4.909 1.753 2.022 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.850 0.219 2.160 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.508 0.703 0.482 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.864 1.445 1.364 1.00 0.00 H new ATOM 601 N SER A 37 7.476 3.276 3.446 1.00 0.00 N ATOM 602 CA SER A 37 7.985 3.754 4.727 1.00 0.00 C ATOM 603 C SER A 37 6.970 4.662 5.415 1.00 0.00 C ATOM 604 O SER A 37 6.662 4.484 6.594 1.00 0.00 O ATOM 605 CB SER A 37 9.304 4.504 4.528 1.00 0.00 C ATOM 606 OG SER A 37 10.412 3.635 4.687 1.00 0.00 O ATOM 0 H SER A 37 8.060 3.515 2.644 1.00 0.00 H new ATOM 0 HA SER A 37 8.159 2.887 5.365 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.327 4.949 3.533 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.373 5.322 5.245 1.00 0.00 H new ATOM 0 HG SER A 37 11.243 4.137 4.553 1.00 0.00 H new ATOM 612 N ASP A 38 6.455 5.635 4.672 1.00 0.00 N ATOM 613 CA ASP A 38 5.476 6.572 5.210 1.00 0.00 C ATOM 614 C ASP A 38 4.218 5.844 5.675 1.00 0.00 C ATOM 615 O ASP A 38 3.693 6.119 6.754 1.00 0.00 O ATOM 616 CB ASP A 38 5.111 7.621 4.157 1.00 0.00 C ATOM 617 CG ASP A 38 6.269 8.543 3.833 1.00 0.00 C ATOM 618 OD1 ASP A 38 7.428 8.077 3.875 1.00 0.00 O ATOM 619 OD2 ASP A 38 6.019 9.730 3.539 1.00 0.00 O ATOM 0 H ASP A 38 6.699 5.796 3.695 1.00 0.00 H new ATOM 0 HA ASP A 38 5.924 7.069 6.071 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.784 7.119 3.246 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.268 8.213 4.515 1.00 0.00 H new ATOM 624 N LEU A 39 3.741 4.914 4.854 1.00 0.00 N ATOM 625 CA LEU A 39 2.543 4.147 5.180 1.00 0.00 C ATOM 626 C LEU A 39 2.706 3.413 6.509 1.00 0.00 C ATOM 627 O LEU A 39 1.847 3.502 7.387 1.00 0.00 O ATOM 628 CB LEU A 39 2.236 3.144 4.065 1.00 0.00 C ATOM 629 CG LEU A 39 0.755 3.003 3.709 1.00 0.00 C ATOM 630 CD1 LEU A 39 0.174 4.348 3.300 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.572 1.980 2.597 1.00 0.00 C ATOM 0 H LEU A 39 4.165 4.673 3.958 1.00 0.00 H new ATOM 0 HA LEU A 39 1.711 4.845 5.273 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.782 3.441 3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.617 2.167 4.361 1.00 0.00 H new ATOM 0 HG LEU A 39 0.219 2.653 4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.880 4.228 3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.274 5.053 4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.712 4.728 2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.487 1.891 2.355 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.121 2.303 1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.951 1.013 2.926 1.00 0.00 H new ATOM 643 N GLN A 40 3.809 2.686 6.648 1.00 0.00 N ATOM 644 CA GLN A 40 4.080 1.934 7.868 1.00 0.00 C ATOM 645 C GLN A 40 4.384 2.871 9.035 1.00 0.00 C ATOM 646 O GLN A 40 4.111 2.546 10.190 1.00 0.00 O ATOM 647 CB GLN A 40 5.251 0.973 7.651 1.00 0.00 C ATOM 648 CG GLN A 40 6.572 1.673 7.372 1.00 0.00 C ATOM 649 CD GLN A 40 7.771 0.820 7.735 1.00 0.00 C ATOM 650 OE1 GLN A 40 7.751 -0.400 7.575 1.00 0.00 O ATOM 651 NE2 GLN A 40 8.825 1.460 8.230 1.00 0.00 N ATOM 0 H GLN A 40 4.530 2.601 5.931 1.00 0.00 H new ATOM 0 HA GLN A 40 3.187 1.359 8.114 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.362 0.345 8.535 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.017 0.312 6.817 1.00 0.00 H new ATOM 0 HG2 GLN A 40 6.624 1.935 6.315 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.611 2.606 7.934 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.798 2.473 8.346 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.661 0.938 8.494 1.00 0.00 H new ATOM 660 N ARG A 41 4.953 4.031 8.726 1.00 0.00 N ATOM 661 CA ARG A 41 5.297 5.009 9.753 1.00 0.00 C ATOM 662 C ARG A 41 4.043 5.595 10.394 1.00 0.00 C ATOM 663 O ARG A 41 3.939 5.671 11.618 1.00 0.00 O ATOM 664 CB ARG A 41 6.146 6.131 9.153 1.00 0.00 C ATOM 665 CG ARG A 41 6.918 6.930 10.190 1.00 0.00 C ATOM 666 CD ARG A 41 8.112 6.150 10.717 1.00 0.00 C ATOM 667 NE ARG A 41 8.804 6.867 11.784 1.00 0.00 N ATOM 668 CZ ARG A 41 8.382 6.908 13.047 1.00 0.00 C ATOM 669 NH1 ARG A 41 7.270 6.275 13.402 1.00 0.00 N ATOM 670 NH2 ARG A 41 9.072 7.582 13.956 1.00 0.00 N ATOM 0 H ARG A 41 5.186 4.317 7.775 1.00 0.00 H new ATOM 0 HA ARG A 41 5.872 4.498 10.525 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.850 5.701 8.440 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.498 6.807 8.594 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.259 7.867 9.749 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.257 7.189 11.017 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.777 5.181 11.088 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.807 5.955 9.900 1.00 0.00 H new ATOM 0 HE ARG A 41 9.662 7.366 11.548 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.735 5.755 12.707 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.951 6.309 14.370 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.927 8.070 13.689 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.748 7.613 14.923 1.00 0.00 H new ATOM 684 N LEU A 42 3.095 6.008 9.561 1.00 0.00 N ATOM 685 CA LEU A 42 1.849 6.590 10.049 1.00 0.00 C ATOM 686 C LEU A 42 0.923 5.515 10.611 1.00 0.00 C ATOM 687 O LEU A 42 0.137 5.775 11.523 1.00 0.00 O ATOM 688 CB LEU A 42 1.144 7.357 8.928 1.00 0.00 C ATOM 689 CG LEU A 42 0.871 6.547 7.658 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.548 6.001 7.669 1.00 0.00 C ATOM 691 CD2 LEU A 42 1.106 7.400 6.421 1.00 0.00 C ATOM 0 H LEU A 42 3.165 5.951 8.545 1.00 0.00 H new ATOM 0 HA LEU A 42 2.095 7.283 10.853 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.196 7.736 9.309 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.751 8.223 8.664 1.00 0.00 H new ATOM 0 HG LEU A 42 1.563 5.705 7.631 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.724 5.428 6.759 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.682 5.355 8.536 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.256 6.828 7.720 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.907 6.808 5.528 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.439 8.262 6.441 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.141 7.743 6.406 1.00 0.00 H new ATOM 929 N ARG A 56 7.799 -3.634 1.708 1.00 0.00 N ATOM 930 CA ARG A 56 8.400 -2.838 0.645 1.00 0.00 C ATOM 931 C ARG A 56 7.988 -3.362 -0.726 1.00 0.00 C ATOM 932 O ARG A 56 7.626 -2.590 -1.614 1.00 0.00 O ATOM 933 CB ARG A 56 9.926 -2.849 0.769 1.00 0.00 C ATOM 934 CG ARG A 56 10.464 -1.813 1.743 1.00 0.00 C ATOM 935 CD ARG A 56 10.322 -0.404 1.191 1.00 0.00 C ATOM 936 NE ARG A 56 10.998 0.583 2.030 1.00 0.00 N ATOM 937 CZ ARG A 56 12.319 0.742 2.070 1.00 0.00 C ATOM 938 NH1 ARG A 56 13.109 -0.020 1.323 1.00 0.00 N ATOM 939 NH2 ARG A 56 12.853 1.664 2.859 1.00 0.00 N ATOM 0 HA ARG A 56 8.041 -1.814 0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.249 -3.839 1.090 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.364 -2.673 -0.214 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.929 -1.890 2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.514 -2.019 1.952 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.735 -0.366 0.183 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.265 -0.150 1.113 1.00 0.00 H new ATOM 0 HE ARG A 56 10.424 1.186 2.620 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.704 -0.732 0.714 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.121 0.106 1.358 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.252 2.252 3.436 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.865 1.785 2.889 1.00 0.00 H new ATOM 953 N ILE A 57 8.045 -4.679 -0.892 1.00 0.00 N ATOM 954 CA ILE A 57 7.677 -5.306 -2.155 1.00 0.00 C ATOM 955 C ILE A 57 6.193 -5.112 -2.451 1.00 0.00 C ATOM 956 O ILE A 57 5.804 -4.880 -3.596 1.00 0.00 O ATOM 957 CB ILE A 57 7.995 -6.816 -2.150 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.444 -7.053 -1.718 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.743 -7.416 -3.526 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.633 -8.322 -0.915 1.00 0.00 C ATOM 0 H ILE A 57 8.343 -5.332 -0.168 1.00 0.00 H new ATOM 0 HA ILE A 57 8.268 -4.822 -2.932 1.00 0.00 H new ATOM 0 HB ILE A 57 7.336 -7.308 -1.434 1.00 0.00 H new ATOM 0 HG12 ILE A 57 10.077 -7.095 -2.604 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.782 -6.203 -1.125 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.972 -8.481 -3.506 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.697 -7.275 -3.799 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.379 -6.922 -4.260 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.683 -8.427 -0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.026 -8.274 -0.011 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.326 -9.180 -1.513 1.00 0.00 H new ATOM 972 N GLN A 58 5.369 -5.205 -1.413 1.00 0.00 N ATOM 973 CA GLN A 58 3.929 -5.038 -1.564 1.00 0.00 C ATOM 974 C GLN A 58 3.596 -3.644 -2.085 1.00 0.00 C ATOM 975 O GLN A 58 2.790 -3.490 -3.002 1.00 0.00 O ATOM 976 CB GLN A 58 3.224 -5.277 -0.227 1.00 0.00 C ATOM 977 CG GLN A 58 3.155 -6.742 0.171 1.00 0.00 C ATOM 978 CD GLN A 58 3.392 -6.954 1.654 1.00 0.00 C ATOM 979 OE1 GLN A 58 4.170 -7.820 2.053 1.00 0.00 O ATOM 980 NE2 GLN A 58 2.718 -6.161 2.480 1.00 0.00 N ATOM 0 H GLN A 58 5.674 -5.395 -0.458 1.00 0.00 H new ATOM 0 HA GLN A 58 3.577 -5.772 -2.289 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.744 -4.721 0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.212 -4.876 -0.283 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.178 -7.142 -0.098 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.897 -7.304 -0.396 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.083 -5.456 2.105 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.836 -6.257 3.489 1.00 0.00 H new ATOM 989 N VAL A 59 4.223 -2.632 -1.495 1.00 0.00 N ATOM 990 CA VAL A 59 3.993 -1.251 -1.902 1.00 0.00 C ATOM 991 C VAL A 59 4.515 -0.999 -3.313 1.00 0.00 C ATOM 992 O VAL A 59 3.963 -0.186 -4.054 1.00 0.00 O ATOM 993 CB VAL A 59 4.668 -0.260 -0.933 1.00 0.00 C ATOM 994 CG1 VAL A 59 4.264 1.169 -1.263 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.322 -0.604 0.509 1.00 0.00 C ATOM 0 H VAL A 59 4.894 -2.742 -0.734 1.00 0.00 H new ATOM 0 HA VAL A 59 2.915 -1.091 -1.882 1.00 0.00 H new ATOM 0 HB VAL A 59 5.748 -0.342 -1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.750 1.854 -0.569 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.570 1.407 -2.282 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.182 1.271 -1.175 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.807 0.106 1.179 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.242 -0.553 0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.669 -1.612 0.736 1.00 0.00 H new ATOM 1005 N GLU A 60 5.581 -1.704 -3.677 1.00 0.00 N ATOM 1006 CA GLU A 60 6.176 -1.559 -5.001 1.00 0.00 C ATOM 1007 C GLU A 60 5.193 -1.982 -6.089 1.00 0.00 C ATOM 1008 O GLU A 60 4.962 -1.248 -7.049 1.00 0.00 O ATOM 1009 CB GLU A 60 7.456 -2.391 -5.101 1.00 0.00 C ATOM 1010 CG GLU A 60 8.621 -1.813 -4.315 1.00 0.00 C ATOM 1011 CD GLU A 60 9.828 -1.523 -5.185 1.00 0.00 C ATOM 1012 OE1 GLU A 60 9.778 -0.549 -5.966 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.825 -2.270 -5.087 1.00 0.00 O ATOM 0 H GLU A 60 6.050 -2.381 -3.075 1.00 0.00 H new ATOM 0 HA GLU A 60 6.422 -0.507 -5.149 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.252 -3.400 -4.743 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.743 -2.477 -6.149 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.302 -0.893 -3.825 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.905 -2.512 -3.528 1.00 0.00 H new ATOM 1020 N LYS A 61 4.618 -3.169 -5.929 1.00 0.00 N ATOM 1021 CA LYS A 61 3.658 -3.690 -6.896 1.00 0.00 C ATOM 1022 C LYS A 61 2.312 -2.986 -6.760 1.00 0.00 C ATOM 1023 O LYS A 61 1.600 -2.790 -7.745 1.00 0.00 O ATOM 1024 CB LYS A 61 3.483 -5.199 -6.709 1.00 0.00 C ATOM 1025 CG LYS A 61 4.413 -6.033 -7.574 1.00 0.00 C ATOM 1026 CD LYS A 61 5.873 -5.717 -7.288 1.00 0.00 C ATOM 1027 CE LYS A 61 6.729 -6.974 -7.309 1.00 0.00 C ATOM 1028 NZ LYS A 61 6.205 -8.017 -6.384 1.00 0.00 N ATOM 0 H LYS A 61 4.800 -3.788 -5.139 1.00 0.00 H new ATOM 0 HA LYS A 61 4.046 -3.499 -7.897 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.654 -5.449 -5.662 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.451 -5.467 -6.937 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.227 -7.092 -7.394 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.198 -5.846 -8.626 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.245 -5.009 -8.029 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.958 -5.234 -6.315 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.764 -7.372 -8.323 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.752 -6.722 -7.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.000 -8.507 -5.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.610 -7.570 -5.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 5.638 -8.704 -6.921 1.00 0.00 H new ATOM 1042 N VAL A 62 1.969 -2.609 -5.532 1.00 0.00 N ATOM 1043 CA VAL A 62 0.709 -1.926 -5.267 1.00 0.00 C ATOM 1044 C VAL A 62 0.727 -0.505 -5.827 1.00 0.00 C ATOM 1045 O VAL A 62 -0.305 0.024 -6.236 1.00 0.00 O ATOM 1046 CB VAL A 62 0.400 -1.887 -3.753 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.546 -0.742 -3.409 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.188 -3.216 -3.301 1.00 0.00 C ATOM 0 H VAL A 62 2.546 -2.765 -4.706 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.077 -2.492 -5.768 1.00 0.00 H new ATOM 0 HB VAL A 62 1.337 -1.716 -3.223 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.743 -0.743 -2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.089 0.206 -3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.483 -0.869 -3.950 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.401 -3.175 -2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.111 -3.410 -3.848 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.526 -4.016 -3.498 1.00 0.00 H new ATOM 1058 N PHE A 63 1.902 0.109 -5.839 1.00 0.00 N ATOM 1059 CA PHE A 63 2.043 1.469 -6.348 1.00 0.00 C ATOM 1060 C PHE A 63 1.887 1.500 -7.866 1.00 0.00 C ATOM 1061 O PHE A 63 1.312 2.437 -8.422 1.00 0.00 O ATOM 1062 CB PHE A 63 3.400 2.048 -5.948 1.00 0.00 C ATOM 1063 CG PHE A 63 3.534 3.516 -6.234 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.871 4.450 -5.454 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.322 3.962 -7.283 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.992 5.802 -5.715 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.447 5.313 -7.548 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.780 6.234 -6.763 1.00 0.00 C ATOM 0 H PHE A 63 2.769 -0.310 -5.504 1.00 0.00 H new ATOM 0 HA PHE A 63 1.254 2.079 -5.908 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.559 1.878 -4.883 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.186 1.510 -6.478 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.253 4.118 -4.633 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.844 3.246 -7.900 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.470 6.520 -5.099 1.00 0.00 H new ATOM 0 HE2 PHE A 63 5.065 5.648 -8.368 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.875 7.290 -6.969 1.00 0.00 H new ATOM 1078 N SER A 64 2.406 0.472 -8.531 1.00 0.00 N ATOM 1079 CA SER A 64 2.328 0.383 -9.984 1.00 0.00 C ATOM 1080 C SER A 64 0.923 0.004 -10.440 1.00 0.00 C ATOM 1081 O SER A 64 0.466 0.436 -11.499 1.00 0.00 O ATOM 1082 CB SER A 64 3.338 -0.641 -10.505 1.00 0.00 C ATOM 1083 OG SER A 64 4.665 -0.253 -10.193 1.00 0.00 O ATOM 0 H SER A 64 2.885 -0.311 -8.086 1.00 0.00 H new ATOM 0 HA SER A 64 2.566 1.365 -10.393 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.129 -1.617 -10.068 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.231 -0.745 -11.585 1.00 0.00 H new ATOM 0 HG SER A 64 4.864 -0.486 -9.262 1.00 0.00 H new ATOM 1089 N ILE A 65 0.248 -0.818 -9.643 1.00 0.00 N ATOM 1090 CA ILE A 65 -1.098 -1.268 -9.974 1.00 0.00 C ATOM 1091 C ILE A 65 -2.138 -0.180 -9.719 1.00 0.00 C ATOM 1092 O ILE A 65 -3.038 0.026 -10.529 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.471 -2.540 -9.181 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.687 -3.221 -9.809 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.736 -2.211 -7.718 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -3.083 -4.508 -9.120 1.00 0.00 C ATOM 0 H ILE A 65 0.611 -1.186 -8.764 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.099 -1.500 -11.039 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.627 -3.229 -9.223 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.531 -2.532 -9.786 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.475 -3.430 -10.857 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.997 -3.123 -7.181 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.841 -1.773 -7.276 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.560 -1.501 -7.648 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.953 -4.935 -9.619 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -2.255 -5.215 -9.166 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -3.327 -4.302 -8.078 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.014 0.511 -8.593 1.00 0.00 N ATOM 1109 CA ILE A 66 -2.955 1.573 -8.246 1.00 0.00 C ATOM 1110 C ILE A 66 -3.021 2.638 -9.337 1.00 0.00 C ATOM 1111 O ILE A 66 -4.083 3.191 -9.611 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.581 2.250 -6.914 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.171 2.837 -6.991 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.688 1.259 -5.765 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -0.764 3.593 -5.746 1.00 0.00 C ATOM 0 H ILE A 66 -1.276 0.358 -7.906 1.00 0.00 H new ATOM 0 HA ILE A 66 -3.931 1.098 -8.145 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.282 3.064 -6.730 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.459 2.030 -7.166 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.111 3.507 -7.849 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.420 1.754 -4.831 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.711 0.888 -5.699 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.010 0.424 -5.940 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.247 3.982 -5.870 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.454 4.421 -5.581 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -0.791 2.922 -4.888 1.00 0.00 H new ATOM 1127 N SER A 67 -1.880 2.928 -9.951 1.00 0.00 N ATOM 1128 CA SER A 67 -1.818 3.935 -11.003 1.00 0.00 C ATOM 1129 C SER A 67 -2.509 3.453 -12.276 1.00 0.00 C ATOM 1130 O SER A 67 -3.330 4.165 -12.855 1.00 0.00 O ATOM 1131 CB SER A 67 -0.361 4.291 -11.307 1.00 0.00 C ATOM 1132 OG SER A 67 0.493 3.183 -11.087 1.00 0.00 O ATOM 0 H SER A 67 -0.988 2.482 -9.739 1.00 0.00 H new ATOM 0 HA SER A 67 -2.342 4.822 -10.647 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.273 4.622 -12.342 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.049 5.125 -10.678 1.00 0.00 H new ATOM 0 HG SER A 67 0.075 2.372 -11.444 1.00 0.00 H new ATOM 1138 N SER A 68 -2.163 2.249 -12.711 1.00 0.00 N ATOM 1139 CA SER A 68 -2.738 1.675 -13.923 1.00 0.00 C ATOM 1140 C SER A 68 -4.179 1.215 -13.707 1.00 0.00 C ATOM 1141 O SER A 68 -5.022 1.357 -14.592 1.00 0.00 O ATOM 1142 CB SER A 68 -1.885 0.499 -14.401 1.00 0.00 C ATOM 1143 OG SER A 68 -0.958 0.911 -15.390 1.00 0.00 O ATOM 0 H SER A 68 -1.485 1.648 -12.242 1.00 0.00 H new ATOM 0 HA SER A 68 -2.748 2.456 -14.684 1.00 0.00 H new ATOM 0 HB2 SER A 68 -1.351 0.066 -13.555 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.530 -0.282 -14.805 1.00 0.00 H new ATOM 0 HG SER A 68 -0.424 0.142 -15.678 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.453 0.648 -12.537 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.790 0.151 -12.225 1.00 0.00 C ATOM 1151 C GLU A 69 -6.781 1.290 -11.999 1.00 0.00 C ATOM 1152 O GLU A 69 -7.869 1.296 -12.575 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.744 -0.748 -10.989 1.00 0.00 C ATOM 1154 CG GLU A 69 -6.828 -1.812 -10.972 1.00 0.00 C ATOM 1155 CD GLU A 69 -8.105 -1.332 -10.311 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -8.640 -0.288 -10.739 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -8.571 -2.002 -9.365 1.00 0.00 O ATOM 0 H GLU A 69 -3.770 0.521 -11.790 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.133 -0.426 -13.084 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.769 -1.233 -10.939 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.839 -0.130 -10.096 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -7.046 -2.120 -11.995 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -6.460 -2.693 -10.446 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.408 2.252 -11.159 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.283 3.384 -10.871 1.00 0.00 C ATOM 1166 C LYS A 70 -7.098 4.497 -11.897 1.00 0.00 C ATOM 1167 O LYS A 70 -8.063 4.963 -12.502 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.028 3.924 -9.462 1.00 0.00 C ATOM 1169 CG LYS A 70 -7.577 3.033 -8.358 1.00 0.00 C ATOM 1170 CD LYS A 70 -7.039 1.615 -8.464 1.00 0.00 C ATOM 1171 CE LYS A 70 -7.450 0.772 -7.267 1.00 0.00 C ATOM 1172 NZ LYS A 70 -8.789 0.149 -7.461 1.00 0.00 N ATOM 0 H LYS A 70 -5.513 2.271 -10.670 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.312 3.028 -10.930 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -5.955 4.047 -9.318 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.476 4.914 -9.375 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -7.313 3.451 -7.387 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -8.666 3.015 -8.412 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -7.407 1.153 -9.380 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.952 1.642 -8.535 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -6.707 -0.008 -7.100 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.465 1.395 -6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -9.226 -0.031 -6.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.395 0.792 -8.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -8.683 -0.750 -7.974 1.00 0.00 H new ATOM 1186 N GLU A 71 -5.852 4.919 -12.086 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.539 5.980 -13.038 1.00 0.00 C ATOM 1188 C GLU A 71 -6.187 7.295 -12.617 1.00 0.00 C ATOM 1189 O GLU A 71 -7.187 7.304 -11.900 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.006 5.588 -14.444 1.00 0.00 C ATOM 1191 CG GLU A 71 -4.866 5.315 -15.410 1.00 0.00 C ATOM 1192 CD GLU A 71 -5.326 4.615 -16.674 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -5.682 5.316 -17.644 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -5.332 3.367 -16.693 1.00 0.00 O ATOM 0 H GLU A 71 -5.042 4.543 -11.593 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.458 6.118 -13.050 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -6.633 4.699 -14.375 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -6.629 6.387 -14.847 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -4.386 6.257 -15.675 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -4.113 4.703 -14.914 1.00 0.00 H new