USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -6:sc= -8.18! USER MOD Single : A 9 LYS NZ :NH3+ -158:sc= -0.021 (180deg=-0.243) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -13.3! C(o=-13!,f=-16!) USER MOD Single : A 23 ASN : amide:sc= -0.332 K(o=-0.33,f=-2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.297 K(o=-0.3,f=-4.4!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.619 6.533 -1.567 1.00 0.00 N ATOM 27 CA ILE A 3 -5.992 5.462 -2.517 1.00 0.00 C ATOM 28 C ILE A 3 -5.821 4.103 -1.835 1.00 0.00 C ATOM 29 O ILE A 3 -4.868 3.874 -1.123 1.00 0.00 O ATOM 30 CB ILE A 3 -5.081 5.531 -3.748 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.338 6.830 -4.515 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.360 4.342 -4.670 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.528 6.820 -5.814 1.00 0.00 C ATOM 0 HA ILE A 3 -7.029 5.591 -2.825 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.043 5.501 -3.417 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.401 6.931 -4.736 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.057 7.688 -3.904 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.709 4.398 -5.543 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.169 3.413 -4.133 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.401 4.368 -4.992 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.709 7.744 -6.363 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.466 6.739 -5.580 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.831 5.970 -6.425 1.00 0.00 H new ATOM 45 N THR A 4 -6.729 3.197 -2.053 1.00 0.00 N ATOM 46 CA THR A 4 -6.605 1.851 -1.429 1.00 0.00 C ATOM 47 C THR A 4 -6.778 0.801 -2.521 1.00 0.00 C ATOM 48 O THR A 4 -7.826 0.698 -3.128 1.00 0.00 O ATOM 49 CB THR A 4 -7.684 1.666 -0.362 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.583 2.711 0.595 1.00 0.00 O ATOM 51 CG2 THR A 4 -7.486 0.315 0.331 1.00 0.00 C ATOM 0 H THR A 4 -7.554 3.330 -2.638 1.00 0.00 H new ATOM 0 HA THR A 4 -5.628 1.749 -0.956 1.00 0.00 H new ATOM 0 HB THR A 4 -8.669 1.694 -0.828 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.275 2.596 1.279 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.254 0.181 1.092 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.560 -0.486 -0.405 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.502 0.287 0.799 1.00 0.00 H new ATOM 59 N TYR A 5 -5.759 0.037 -2.799 1.00 0.00 N ATOM 60 CA TYR A 5 -5.885 -0.977 -3.876 1.00 0.00 C ATOM 61 C TYR A 5 -5.675 -2.377 -3.325 1.00 0.00 C ATOM 62 O TYR A 5 -4.785 -2.627 -2.539 1.00 0.00 O ATOM 63 CB TYR A 5 -4.868 -0.662 -4.976 1.00 0.00 C ATOM 64 CG TYR A 5 -3.571 -1.428 -4.810 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.485 -2.786 -5.155 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.427 -0.751 -4.372 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.269 -3.453 -5.056 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.205 -1.421 -4.287 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.129 -2.772 -4.629 1.00 0.00 C ATOM 70 OH TYR A 5 0.072 -3.436 -4.559 1.00 0.00 O ATOM 0 H TYR A 5 -4.853 0.071 -2.331 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.891 -0.940 -4.295 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.304 -0.899 -5.947 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.656 0.407 -4.974 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.363 -3.313 -5.497 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.490 0.292 -4.099 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.207 -4.501 -5.310 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.321 -0.895 -3.958 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.069 -4.387 -4.747 1.00 0.00 H new ATOM 80 N ARG A 6 -6.495 -3.299 -3.739 1.00 0.00 N ATOM 81 CA ARG A 6 -6.350 -4.689 -3.249 1.00 0.00 C ATOM 82 C ARG A 6 -5.402 -5.440 -4.167 1.00 0.00 C ATOM 83 O ARG A 6 -5.621 -5.561 -5.355 1.00 0.00 O ATOM 84 CB ARG A 6 -7.713 -5.380 -3.228 1.00 0.00 C ATOM 85 CG ARG A 6 -7.647 -6.609 -2.321 1.00 0.00 C ATOM 86 CD ARG A 6 -8.482 -6.361 -1.062 1.00 0.00 C ATOM 87 NE ARG A 6 -9.418 -7.501 -0.856 1.00 0.00 N ATOM 88 CZ ARG A 6 -10.384 -7.402 0.015 1.00 0.00 C ATOM 89 NH1 ARG A 6 -10.371 -8.143 1.089 1.00 0.00 N ATOM 90 NH2 ARG A 6 -11.362 -6.563 -0.188 1.00 0.00 N ATOM 0 H ARG A 6 -7.260 -3.147 -4.397 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.948 -4.680 -2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.477 -4.690 -2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.999 -5.675 -4.238 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.020 -7.485 -2.851 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.612 -6.818 -2.049 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.830 -6.251 -0.196 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.041 -5.430 -1.161 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.304 -8.359 -1.396 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.606 -8.799 1.247 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.126 -8.066 1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.371 -5.984 -1.028 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.117 -6.486 0.493 1.00 0.00 H new ATOM 104 N VAL A 7 -4.342 -5.934 -3.613 1.00 0.00 N ATOM 105 CA VAL A 7 -3.348 -6.677 -4.419 1.00 0.00 C ATOM 106 C VAL A 7 -3.889 -8.072 -4.702 1.00 0.00 C ATOM 107 O VAL A 7 -4.009 -8.884 -3.819 1.00 0.00 O ATOM 108 CB VAL A 7 -2.062 -6.764 -3.606 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.885 -7.115 -4.512 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.800 -5.406 -2.959 1.00 0.00 C ATOM 0 H VAL A 7 -4.118 -5.854 -2.621 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.153 -6.176 -5.367 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.169 -7.538 -2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.027 -7.174 -3.918 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.069 -8.077 -4.991 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.771 -6.345 -5.276 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.882 -5.453 -2.373 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.697 -4.647 -3.735 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.634 -5.147 -2.306 1.00 0.00 H new ATOM 120 N ARG A 8 -4.222 -8.353 -5.926 1.00 0.00 N ATOM 121 CA ARG A 8 -4.768 -9.698 -6.262 1.00 0.00 C ATOM 122 C ARG A 8 -3.658 -10.560 -6.855 1.00 0.00 C ATOM 123 O ARG A 8 -2.650 -10.057 -7.301 1.00 0.00 O ATOM 124 CB ARG A 8 -5.902 -9.550 -7.276 1.00 0.00 C ATOM 125 CG ARG A 8 -7.181 -9.134 -6.548 1.00 0.00 C ATOM 126 CD ARG A 8 -7.675 -7.799 -7.107 1.00 0.00 C ATOM 127 NE ARG A 8 -9.135 -7.665 -6.843 1.00 0.00 N ATOM 128 CZ ARG A 8 -9.968 -7.527 -7.837 1.00 0.00 C ATOM 129 NH1 ARG A 8 -10.604 -6.399 -8.005 1.00 0.00 N ATOM 130 NH2 ARG A 8 -10.166 -8.518 -8.665 1.00 0.00 N ATOM 0 H ARG A 8 -4.141 -7.709 -6.713 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.153 -10.172 -5.359 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.639 -8.805 -8.027 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.059 -10.491 -7.802 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.948 -9.899 -6.672 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.991 -9.044 -5.478 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.133 -6.975 -6.644 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.481 -7.746 -8.178 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.483 -7.681 -5.884 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.449 -5.625 -7.359 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.255 -6.292 -8.783 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.669 -9.399 -8.534 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.817 -8.411 -9.443 1.00 0.00 H new ATOM 144 N LYS A 9 -3.827 -11.856 -6.858 1.00 0.00 N ATOM 145 CA LYS A 9 -2.765 -12.731 -7.429 1.00 0.00 C ATOM 146 C LYS A 9 -2.459 -12.272 -8.853 1.00 0.00 C ATOM 147 O LYS A 9 -3.343 -11.915 -9.607 1.00 0.00 O ATOM 148 CB LYS A 9 -3.235 -14.185 -7.451 1.00 0.00 C ATOM 149 CG LYS A 9 -4.567 -14.286 -8.198 1.00 0.00 C ATOM 150 CD LYS A 9 -4.339 -14.925 -9.570 1.00 0.00 C ATOM 151 CE LYS A 9 -5.636 -15.572 -10.056 1.00 0.00 C ATOM 152 NZ LYS A 9 -5.870 -16.841 -9.311 1.00 0.00 N ATOM 0 H LYS A 9 -4.647 -12.342 -6.493 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.869 -12.662 -6.813 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.487 -14.812 -7.936 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.349 -14.556 -6.432 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.275 -14.882 -7.621 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.006 -13.295 -8.315 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.008 -14.170 -10.283 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.549 -15.673 -9.507 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.473 -14.890 -9.906 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.576 -15.772 -11.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.504 -17.455 -9.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.963 -17.327 -9.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.306 -16.628 -8.391 1.00 0.00 H new ATOM 166 N GLY A 10 -1.210 -12.252 -9.220 1.00 0.00 N ATOM 167 CA GLY A 10 -0.844 -11.788 -10.588 1.00 0.00 C ATOM 168 C GLY A 10 -0.640 -10.265 -10.578 1.00 0.00 C ATOM 169 O GLY A 10 -0.091 -9.701 -11.502 1.00 0.00 O ATOM 0 H GLY A 10 -0.426 -12.537 -8.633 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.068 -12.285 -10.920 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.629 -12.055 -11.296 1.00 0.00 H new ATOM 173 N ASP A 11 -1.076 -9.593 -9.539 1.00 0.00 N ATOM 174 CA ASP A 11 -0.903 -8.114 -9.477 1.00 0.00 C ATOM 175 C ASP A 11 0.499 -7.794 -8.968 1.00 0.00 C ATOM 176 O ASP A 11 1.094 -8.562 -8.240 1.00 0.00 O ATOM 177 CB ASP A 11 -1.933 -7.508 -8.517 1.00 0.00 C ATOM 178 CG ASP A 11 -3.332 -7.570 -9.138 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.633 -8.554 -9.793 1.00 0.00 O ATOM 180 OD2 ASP A 11 -4.084 -6.630 -8.939 1.00 0.00 O ATOM 0 H ASP A 11 -1.544 -10.008 -8.733 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.045 -7.694 -10.473 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.922 -8.049 -7.571 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.671 -6.474 -8.295 1.00 0.00 H new ATOM 185 N SER A 12 1.028 -6.664 -9.341 1.00 0.00 N ATOM 186 CA SER A 12 2.389 -6.292 -8.874 1.00 0.00 C ATOM 187 C SER A 12 2.338 -4.899 -8.248 1.00 0.00 C ATOM 188 O SER A 12 1.631 -4.037 -8.706 1.00 0.00 O ATOM 189 CB SER A 12 3.355 -6.287 -10.058 1.00 0.00 C ATOM 190 OG SER A 12 4.178 -7.443 -9.995 1.00 0.00 O ATOM 0 H SER A 12 0.576 -5.982 -9.950 1.00 0.00 H new ATOM 0 HA SER A 12 2.734 -7.015 -8.135 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.799 -6.272 -10.996 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.970 -5.387 -10.037 1.00 0.00 H new ATOM 0 HG SER A 12 4.798 -7.445 -10.754 1.00 0.00 H new ATOM 196 N LEU A 13 3.089 -4.680 -7.211 1.00 0.00 N ATOM 197 CA LEU A 13 3.104 -3.344 -6.541 1.00 0.00 C ATOM 198 C LEU A 13 3.363 -2.257 -7.584 1.00 0.00 C ATOM 199 O LEU A 13 2.569 -1.348 -7.756 1.00 0.00 O ATOM 200 CB LEU A 13 4.215 -3.348 -5.486 1.00 0.00 C ATOM 201 CG LEU A 13 3.710 -4.003 -4.187 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.593 -3.164 -3.590 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.157 -5.405 -4.461 1.00 0.00 C ATOM 0 H LEU A 13 3.704 -5.376 -6.789 1.00 0.00 H new ATOM 0 HA LEU A 13 2.146 -3.143 -6.062 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.082 -3.890 -5.862 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.540 -2.327 -5.285 1.00 0.00 H new ATOM 0 HG LEU A 13 4.552 -4.071 -3.498 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.239 -3.631 -2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.967 -2.165 -3.368 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.771 -3.094 -4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.807 -5.847 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.327 -5.338 -5.165 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.943 -6.030 -4.885 1.00 0.00 H new ATOM 215 N SER A 14 4.451 -2.346 -8.293 1.00 0.00 N ATOM 216 CA SER A 14 4.748 -1.317 -9.322 1.00 0.00 C ATOM 217 C SER A 14 3.654 -1.324 -10.405 1.00 0.00 C ATOM 218 O SER A 14 3.170 -0.286 -10.822 1.00 0.00 O ATOM 219 CB SER A 14 6.101 -1.616 -9.966 1.00 0.00 C ATOM 220 OG SER A 14 6.564 -0.458 -10.647 1.00 0.00 O ATOM 0 H SER A 14 5.147 -3.087 -8.204 1.00 0.00 H new ATOM 0 HA SER A 14 4.776 -0.336 -8.847 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.821 -1.916 -9.204 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.009 -2.449 -10.663 1.00 0.00 H new ATOM 0 HG SER A 14 7.433 -0.647 -11.060 1.00 0.00 H new ATOM 226 N SER A 15 3.265 -2.490 -10.862 1.00 0.00 N ATOM 227 CA SER A 15 2.207 -2.572 -11.918 1.00 0.00 C ATOM 228 C SER A 15 0.946 -1.868 -11.434 1.00 0.00 C ATOM 229 O SER A 15 0.320 -1.117 -12.154 1.00 0.00 O ATOM 230 CB SER A 15 1.888 -4.037 -12.212 1.00 0.00 C ATOM 231 OG SER A 15 2.859 -4.557 -13.111 1.00 0.00 O ATOM 0 H SER A 15 3.634 -3.388 -10.550 1.00 0.00 H new ATOM 0 HA SER A 15 2.568 -2.089 -12.826 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.886 -4.614 -11.287 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.891 -4.125 -12.644 1.00 0.00 H new ATOM 0 HG SER A 15 2.659 -5.497 -13.301 1.00 0.00 H new ATOM 237 N ILE A 16 0.587 -2.099 -10.212 1.00 0.00 N ATOM 238 CA ILE A 16 -0.615 -1.443 -9.642 1.00 0.00 C ATOM 239 C ILE A 16 -0.401 0.064 -9.704 1.00 0.00 C ATOM 240 O ILE A 16 -1.266 0.796 -10.131 1.00 0.00 O ATOM 241 CB ILE A 16 -0.811 -1.894 -8.193 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.648 -3.177 -8.164 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.542 -0.801 -7.419 1.00 0.00 C ATOM 244 CD1 ILE A 16 -0.836 -4.315 -7.545 1.00 0.00 C ATOM 0 H ILE A 16 1.080 -2.723 -9.573 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.506 -1.716 -10.207 1.00 0.00 H new ATOM 0 HB ILE A 16 0.161 -2.082 -7.737 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.559 -3.014 -7.588 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.954 -3.445 -9.175 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.683 -1.119 -6.386 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.952 0.115 -7.439 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.513 -0.617 -7.878 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.438 -5.224 -7.528 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.062 -4.486 -8.138 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.553 -4.048 -6.527 1.00 0.00 H new ATOM 256 N ALA A 17 0.759 0.530 -9.311 1.00 0.00 N ATOM 257 CA ALA A 17 1.028 1.997 -9.385 1.00 0.00 C ATOM 258 C ALA A 17 0.707 2.484 -10.795 1.00 0.00 C ATOM 259 O ALA A 17 0.076 3.500 -10.977 1.00 0.00 O ATOM 260 CB ALA A 17 2.499 2.273 -9.132 1.00 0.00 C ATOM 0 H ALA A 17 1.524 -0.037 -8.946 1.00 0.00 H new ATOM 0 HA ALA A 17 0.418 2.505 -8.638 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.683 3.346 -9.189 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.772 1.910 -8.141 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.100 1.762 -9.884 1.00 0.00 H new ATOM 266 N LYS A 18 1.158 1.763 -11.791 1.00 0.00 N ATOM 267 CA LYS A 18 0.894 2.174 -13.202 1.00 0.00 C ATOM 268 C LYS A 18 -0.600 2.445 -13.393 1.00 0.00 C ATOM 269 O LYS A 18 -0.987 3.367 -14.084 1.00 0.00 O ATOM 270 CB LYS A 18 1.334 1.056 -14.147 1.00 0.00 C ATOM 271 CG LYS A 18 1.536 1.626 -15.553 1.00 0.00 C ATOM 272 CD LYS A 18 1.024 0.624 -16.589 1.00 0.00 C ATOM 273 CE LYS A 18 1.003 1.283 -17.969 1.00 0.00 C ATOM 274 NZ LYS A 18 0.139 0.488 -18.886 1.00 0.00 N ATOM 0 H LYS A 18 1.699 0.905 -11.686 1.00 0.00 H new ATOM 0 HA LYS A 18 1.454 3.082 -13.423 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.260 0.606 -13.789 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.583 0.266 -14.168 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.004 2.572 -15.653 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.592 1.834 -15.724 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.664 -0.258 -16.605 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.023 0.286 -16.320 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.627 2.303 -17.891 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.015 1.346 -18.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.124 0.936 -19.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.517 -0.477 -18.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.828 0.450 -18.506 1.00 0.00 H new ATOM 288 N ARG A 19 -1.442 1.656 -12.775 1.00 0.00 N ATOM 289 CA ARG A 19 -2.913 1.868 -12.908 1.00 0.00 C ATOM 290 C ARG A 19 -3.271 3.296 -12.480 1.00 0.00 C ATOM 291 O ARG A 19 -4.212 3.882 -12.976 1.00 0.00 O ATOM 292 CB ARG A 19 -3.644 0.868 -12.007 1.00 0.00 C ATOM 293 CG ARG A 19 -5.116 0.784 -12.417 1.00 0.00 C ATOM 294 CD ARG A 19 -5.979 0.566 -11.172 1.00 0.00 C ATOM 295 NE ARG A 19 -6.349 -0.873 -11.067 1.00 0.00 N ATOM 296 CZ ARG A 19 -6.874 -1.340 -9.964 1.00 0.00 C ATOM 297 NH1 ARG A 19 -7.521 -0.543 -9.154 1.00 0.00 N ATOM 298 NH2 ARG A 19 -6.757 -2.607 -9.673 1.00 0.00 N ATOM 0 H ARG A 19 -1.172 0.871 -12.182 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.211 1.720 -13.946 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.178 -0.114 -12.085 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.564 1.177 -10.965 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.416 1.700 -12.925 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.262 -0.034 -13.122 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.435 0.878 -10.281 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.878 1.180 -11.228 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.192 -1.497 -11.859 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.618 0.447 -9.382 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.929 -0.911 -8.295 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.257 -3.231 -10.306 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.166 -2.973 -8.813 1.00 0.00 H new ATOM 312 N HIS A 20 -2.524 3.862 -11.571 1.00 0.00 N ATOM 313 CA HIS A 20 -2.816 5.253 -11.122 1.00 0.00 C ATOM 314 C HIS A 20 -1.631 6.170 -11.446 1.00 0.00 C ATOM 315 O HIS A 20 -1.562 7.279 -10.955 1.00 0.00 O ATOM 316 CB HIS A 20 -3.039 5.278 -9.605 1.00 0.00 C ATOM 317 CG HIS A 20 -3.170 3.879 -9.067 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.398 3.275 -8.864 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.235 2.959 -8.658 1.00 0.00 C ATOM 320 CE1 HIS A 20 -4.166 2.052 -8.355 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.868 1.813 -8.214 1.00 0.00 N ATOM 0 H HIS A 20 -1.723 3.420 -11.120 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.711 5.599 -11.640 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.206 5.785 -9.118 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.938 5.848 -9.373 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.312 3.682 -9.064 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.166 3.109 -8.680 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.943 1.349 -8.093 1.00 0.00 H new ATOM 329 N GLY A 21 -0.689 5.724 -12.248 1.00 0.00 N ATOM 330 CA GLY A 21 0.491 6.588 -12.555 1.00 0.00 C ATOM 331 C GLY A 21 1.051 7.098 -11.230 1.00 0.00 C ATOM 332 O GLY A 21 1.185 8.286 -11.011 1.00 0.00 O ATOM 0 H GLY A 21 -0.689 4.808 -12.697 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.248 6.022 -13.098 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.198 7.422 -13.193 1.00 0.00 H new ATOM 336 N VAL A 22 1.334 6.201 -10.325 1.00 0.00 N ATOM 337 CA VAL A 22 1.831 6.617 -8.986 1.00 0.00 C ATOM 338 C VAL A 22 3.222 6.036 -8.703 1.00 0.00 C ATOM 339 O VAL A 22 3.748 5.251 -9.464 1.00 0.00 O ATOM 340 CB VAL A 22 0.853 6.134 -7.923 1.00 0.00 C ATOM 341 CG1 VAL A 22 -0.166 7.232 -7.635 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.121 4.888 -8.403 1.00 0.00 C ATOM 0 H VAL A 22 1.241 5.194 -10.458 1.00 0.00 H new ATOM 0 HA VAL A 22 1.908 7.704 -8.966 1.00 0.00 H new ATOM 0 HB VAL A 22 1.410 5.894 -7.017 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.867 6.888 -6.874 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.350 8.123 -7.276 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.711 7.471 -8.548 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.574 4.555 -7.632 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.431 5.119 -9.314 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.843 4.097 -8.606 1.00 0.00 H new ATOM 352 N ASN A 23 3.821 6.438 -7.607 1.00 0.00 N ATOM 353 CA ASN A 23 5.182 5.936 -7.259 1.00 0.00 C ATOM 354 C ASN A 23 5.092 4.911 -6.125 1.00 0.00 C ATOM 355 O ASN A 23 5.081 5.247 -4.948 1.00 0.00 O ATOM 356 CB ASN A 23 6.053 7.110 -6.814 1.00 0.00 C ATOM 357 CG ASN A 23 7.092 7.425 -7.892 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.508 6.552 -8.627 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.533 8.646 -8.016 1.00 0.00 N ATOM 0 H ASN A 23 3.421 7.095 -6.938 1.00 0.00 H new ATOM 0 HA ASN A 23 5.622 5.459 -8.135 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.431 7.986 -6.629 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.552 6.869 -5.875 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.227 8.868 -8.730 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.184 9.379 -7.399 1.00 0.00 H new ATOM 366 N ILE A 24 5.042 3.656 -6.459 1.00 0.00 N ATOM 367 CA ILE A 24 4.964 2.618 -5.400 1.00 0.00 C ATOM 368 C ILE A 24 6.083 2.849 -4.384 1.00 0.00 C ATOM 369 O ILE A 24 5.958 2.499 -3.229 1.00 0.00 O ATOM 370 CB ILE A 24 5.075 1.240 -6.034 1.00 0.00 C ATOM 371 CG1 ILE A 24 3.965 1.095 -7.053 1.00 0.00 C ATOM 372 CG2 ILE A 24 4.887 0.160 -4.984 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.603 1.214 -6.347 1.00 0.00 C ATOM 0 H ILE A 24 5.052 3.304 -7.416 1.00 0.00 H new ATOM 0 HA ILE A 24 4.008 2.680 -4.881 1.00 0.00 H new ATOM 0 HB ILE A 24 6.058 1.136 -6.494 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.058 1.864 -7.820 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.043 0.132 -7.557 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.969 -0.821 -5.452 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.654 0.261 -4.217 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.902 0.263 -4.528 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.803 1.110 -7.080 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.512 0.429 -5.597 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.528 2.188 -5.864 1.00 0.00 H new ATOM 385 N LYS A 25 7.161 3.476 -4.785 1.00 0.00 N ATOM 386 CA LYS A 25 8.240 3.768 -3.802 1.00 0.00 C ATOM 387 C LYS A 25 7.643 4.671 -2.724 1.00 0.00 C ATOM 388 O LYS A 25 7.859 4.472 -1.546 1.00 0.00 O ATOM 389 CB LYS A 25 9.414 4.481 -4.472 1.00 0.00 C ATOM 390 CG LYS A 25 8.917 5.383 -5.608 1.00 0.00 C ATOM 391 CD LYS A 25 9.736 6.673 -5.638 1.00 0.00 C ATOM 392 CE LYS A 25 10.394 6.828 -7.009 1.00 0.00 C ATOM 393 NZ LYS A 25 11.877 6.829 -6.855 1.00 0.00 N ATOM 0 H LYS A 25 7.336 3.793 -5.738 1.00 0.00 H new ATOM 0 HA LYS A 25 8.615 2.837 -3.377 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.953 5.077 -3.736 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.117 3.746 -4.864 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.004 4.863 -6.562 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.861 5.614 -5.466 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.093 7.529 -5.433 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.497 6.651 -4.858 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.087 6.013 -7.665 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.066 7.756 -7.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.323 6.935 -7.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.162 7.621 -6.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.182 5.932 -6.425 1.00 0.00 H new ATOM 407 N ASP A 26 6.852 5.643 -3.118 1.00 0.00 N ATOM 408 CA ASP A 26 6.201 6.517 -2.107 1.00 0.00 C ATOM 409 C ASP A 26 5.327 5.621 -1.259 1.00 0.00 C ATOM 410 O ASP A 26 5.257 5.751 -0.051 1.00 0.00 O ATOM 411 CB ASP A 26 5.330 7.583 -2.771 1.00 0.00 C ATOM 412 CG ASP A 26 6.159 8.400 -3.765 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.375 8.325 -3.701 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.561 9.095 -4.569 1.00 0.00 O ATOM 0 H ASP A 26 6.635 5.862 -4.090 1.00 0.00 H new ATOM 0 HA ASP A 26 6.958 7.032 -1.516 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.494 7.110 -3.286 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.906 8.241 -2.012 1.00 0.00 H new ATOM 419 N VAL A 27 4.681 4.678 -1.884 1.00 0.00 N ATOM 420 CA VAL A 27 3.842 3.729 -1.099 1.00 0.00 C ATOM 421 C VAL A 27 4.731 3.068 -0.046 1.00 0.00 C ATOM 422 O VAL A 27 4.378 2.975 1.114 1.00 0.00 O ATOM 423 CB VAL A 27 3.261 2.657 -2.009 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.306 1.784 -1.198 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.510 3.331 -3.150 1.00 0.00 C ATOM 0 H VAL A 27 4.696 4.523 -2.892 1.00 0.00 H new ATOM 0 HA VAL A 27 3.020 4.268 -0.629 1.00 0.00 H new ATOM 0 HB VAL A 27 4.057 2.035 -2.420 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.884 1.012 -1.841 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.849 1.315 -0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.502 2.401 -0.796 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.090 2.571 -3.808 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.706 3.944 -2.744 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.197 3.961 -3.715 1.00 0.00 H new ATOM 435 N MET A 28 5.906 2.642 -0.438 1.00 0.00 N ATOM 436 CA MET A 28 6.834 2.027 0.547 1.00 0.00 C ATOM 437 C MET A 28 7.387 3.138 1.445 1.00 0.00 C ATOM 438 O MET A 28 7.965 2.886 2.482 1.00 0.00 O ATOM 439 CB MET A 28 7.982 1.336 -0.189 1.00 0.00 C ATOM 440 CG MET A 28 7.411 0.343 -1.204 1.00 0.00 C ATOM 441 SD MET A 28 8.549 -1.052 -1.388 1.00 0.00 S ATOM 442 CE MET A 28 9.696 -0.256 -2.538 1.00 0.00 C ATOM 0 H MET A 28 6.257 2.695 -1.394 1.00 0.00 H new ATOM 0 HA MET A 28 6.308 1.286 1.149 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.601 2.076 -0.696 1.00 0.00 H new ATOM 0 HB3 MET A 28 8.624 0.817 0.522 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.435 -0.011 -0.873 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.262 0.834 -2.166 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.496 -0.951 -2.793 1.00 0.00 H new ATOM 0 HE2 MET A 28 9.162 0.031 -3.444 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.122 0.632 -2.071 1.00 0.00 H new ATOM 452 N ARG A 29 7.208 4.368 1.049 1.00 0.00 N ATOM 453 CA ARG A 29 7.707 5.503 1.873 1.00 0.00 C ATOM 454 C ARG A 29 6.803 5.675 3.097 1.00 0.00 C ATOM 455 O ARG A 29 7.275 5.870 4.198 1.00 0.00 O ATOM 456 CB ARG A 29 7.688 6.786 1.039 1.00 0.00 C ATOM 457 CG ARG A 29 8.498 7.872 1.746 1.00 0.00 C ATOM 458 CD ARG A 29 8.375 9.184 0.968 1.00 0.00 C ATOM 459 NE ARG A 29 8.885 8.986 -0.418 1.00 0.00 N ATOM 460 CZ ARG A 29 10.168 9.012 -0.651 1.00 0.00 C ATOM 461 NH1 ARG A 29 10.877 10.049 -0.297 1.00 0.00 N ATOM 462 NH2 ARG A 29 10.744 7.999 -1.241 1.00 0.00 N ATOM 0 H ARG A 29 6.735 4.636 0.186 1.00 0.00 H new ATOM 0 HA ARG A 29 8.727 5.298 2.198 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.104 6.594 0.050 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.661 7.121 0.893 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.136 8.005 2.766 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.544 7.574 1.815 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.335 9.508 0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.941 9.970 1.467 1.00 0.00 H new ATOM 0 HE ARG A 29 8.231 8.830 -1.185 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.428 10.841 0.163 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.880 10.067 -0.480 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.190 7.189 -1.519 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.747 8.018 -1.424 1.00 0.00 H new ATOM 476 N TRP A 30 5.505 5.599 2.923 1.00 0.00 N ATOM 477 CA TRP A 30 4.602 5.753 4.104 1.00 0.00 C ATOM 478 C TRP A 30 4.475 4.414 4.824 1.00 0.00 C ATOM 479 O TRP A 30 4.380 4.358 6.034 1.00 0.00 O ATOM 480 CB TRP A 30 3.213 6.218 3.666 1.00 0.00 C ATOM 481 CG TRP A 30 3.343 7.349 2.705 1.00 0.00 C ATOM 482 CD1 TRP A 30 3.780 8.590 3.010 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.039 7.355 1.290 1.00 0.00 C ATOM 484 NE1 TRP A 30 3.769 9.360 1.861 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.319 8.640 0.772 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.555 6.376 0.414 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.123 8.940 -0.575 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.356 6.670 -0.938 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.640 7.951 -1.434 1.00 0.00 C ATOM 0 H TRP A 30 5.039 5.440 2.030 1.00 0.00 H new ATOM 0 HA TRP A 30 5.030 6.500 4.772 1.00 0.00 H new ATOM 0 HB2 TRP A 30 2.672 5.393 3.201 1.00 0.00 H new ATOM 0 HB3 TRP A 30 2.633 6.530 4.534 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.087 8.926 3.989 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.057 10.338 1.823 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.334 5.386 0.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.343 9.928 -0.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 1.982 5.907 -1.604 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.485 8.172 -2.480 1.00 0.00 H new ATOM 575 N LEU A 37 0.915 -7.234 1.495 1.00 0.00 N ATOM 576 CA LEU A 37 0.600 -7.307 0.039 1.00 0.00 C ATOM 577 C LEU A 37 0.301 -8.761 -0.324 1.00 0.00 C ATOM 578 O LEU A 37 1.094 -9.438 -0.947 1.00 0.00 O ATOM 579 CB LEU A 37 1.786 -6.808 -0.790 1.00 0.00 C ATOM 580 CG LEU A 37 1.842 -5.276 -0.779 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.304 -4.727 0.543 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.289 -4.821 -0.956 1.00 0.00 C ATOM 0 HA LEU A 37 -0.263 -6.677 -0.176 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.714 -7.215 -0.389 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.697 -7.167 -1.815 1.00 0.00 H new ATOM 0 HG LEU A 37 1.226 -4.899 -1.596 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.352 -3.638 0.531 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.269 -5.043 0.674 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.907 -5.108 1.367 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.331 -3.732 -0.949 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.896 -5.213 -0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.674 -5.193 -1.906 1.00 0.00 H new ATOM 594 N GLN A 38 -0.846 -9.236 0.062 1.00 0.00 N ATOM 595 CA GLN A 38 -1.236 -10.630 -0.243 1.00 0.00 C ATOM 596 C GLN A 38 -2.334 -10.568 -1.288 1.00 0.00 C ATOM 597 O GLN A 38 -2.918 -9.519 -1.492 1.00 0.00 O ATOM 598 CB GLN A 38 -1.766 -11.307 1.027 1.00 0.00 C ATOM 599 CG GLN A 38 -0.897 -10.916 2.227 1.00 0.00 C ATOM 600 CD GLN A 38 0.371 -11.773 2.246 1.00 0.00 C ATOM 601 OE1 GLN A 38 0.903 -12.117 1.209 1.00 0.00 O ATOM 602 NE2 GLN A 38 0.880 -12.135 3.391 1.00 0.00 N ATOM 0 H GLN A 38 -1.541 -8.704 0.586 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.384 -11.203 -0.608 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.800 -11.010 1.203 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.762 -12.390 0.901 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.633 -9.860 2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.455 -11.054 3.153 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.434 -11.846 4.262 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.724 -12.707 3.416 1.00 0.00 H new ATOM 611 N PRO A 39 -2.593 -11.676 -1.919 1.00 0.00 N ATOM 612 CA PRO A 39 -3.626 -11.738 -2.950 1.00 0.00 C ATOM 613 C PRO A 39 -4.995 -11.573 -2.300 1.00 0.00 C ATOM 614 O PRO A 39 -5.673 -12.526 -1.973 1.00 0.00 O ATOM 615 CB PRO A 39 -3.427 -13.116 -3.591 1.00 0.00 C ATOM 616 CG PRO A 39 -2.656 -13.963 -2.555 1.00 0.00 C ATOM 617 CD PRO A 39 -1.913 -12.960 -1.650 1.00 0.00 C ATOM 0 HA PRO A 39 -3.562 -10.951 -3.701 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.385 -13.575 -3.834 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.867 -13.035 -4.523 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.338 -14.582 -1.973 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.955 -14.637 -3.047 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.986 -13.239 -0.599 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.852 -12.910 -1.894 1.00 0.00 H new ATOM 625 N GLY A 40 -5.381 -10.346 -2.101 1.00 0.00 N ATOM 626 CA GLY A 40 -6.685 -10.047 -1.459 1.00 0.00 C ATOM 627 C GLY A 40 -6.487 -9.025 -0.328 1.00 0.00 C ATOM 628 O GLY A 40 -7.336 -8.882 0.529 1.00 0.00 O ATOM 0 H GLY A 40 -4.836 -9.524 -2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.383 -9.654 -2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.123 -10.962 -1.062 1.00 0.00 H new ATOM 632 N ASP A 41 -5.382 -8.307 -0.302 1.00 0.00 N ATOM 633 CA ASP A 41 -5.184 -7.310 0.793 1.00 0.00 C ATOM 634 C ASP A 41 -5.155 -5.899 0.204 1.00 0.00 C ATOM 635 O ASP A 41 -4.734 -5.699 -0.914 1.00 0.00 O ATOM 636 CB ASP A 41 -3.863 -7.592 1.498 1.00 0.00 C ATOM 637 CG ASP A 41 -4.128 -7.936 2.962 1.00 0.00 C ATOM 638 OD1 ASP A 41 -4.571 -7.060 3.686 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.884 -9.072 3.336 1.00 0.00 O ATOM 0 H ASP A 41 -4.624 -8.370 -0.982 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.004 -7.387 1.507 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.346 -8.417 1.008 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.210 -6.722 1.431 1.00 0.00 H new ATOM 644 N LYS A 42 -5.604 -4.918 0.945 1.00 0.00 N ATOM 645 CA LYS A 42 -5.612 -3.526 0.417 1.00 0.00 C ATOM 646 C LYS A 42 -4.237 -2.883 0.606 1.00 0.00 C ATOM 647 O LYS A 42 -3.434 -3.326 1.402 1.00 0.00 O ATOM 648 CB LYS A 42 -6.666 -2.713 1.168 1.00 0.00 C ATOM 649 CG LYS A 42 -8.035 -2.944 0.525 1.00 0.00 C ATOM 650 CD LYS A 42 -9.133 -2.446 1.466 1.00 0.00 C ATOM 651 CE LYS A 42 -10.475 -2.458 0.732 1.00 0.00 C ATOM 652 NZ LYS A 42 -11.169 -1.153 0.937 1.00 0.00 N ATOM 0 H LYS A 42 -5.965 -5.024 1.893 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.848 -3.545 -0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.690 -3.008 2.217 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.412 -1.653 1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.094 -2.419 -0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.175 -4.004 0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.184 -3.080 2.351 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.903 -1.438 1.810 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.317 -2.634 -0.332 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.096 -3.274 1.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.081 -1.163 0.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.332 -1.002 1.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.578 -0.383 0.564 1.00 0.00 H new ATOM 666 N LEU A 43 -3.955 -1.853 -0.147 1.00 0.00 N ATOM 667 CA LEU A 43 -2.629 -1.188 -0.051 1.00 0.00 C ATOM 668 C LEU A 43 -2.786 0.331 -0.184 1.00 0.00 C ATOM 669 O LEU A 43 -3.513 0.817 -1.027 1.00 0.00 O ATOM 670 CB LEU A 43 -1.756 -1.693 -1.193 1.00 0.00 C ATOM 671 CG LEU A 43 -0.583 -2.506 -0.642 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.462 -2.648 -1.734 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.050 -1.808 0.566 1.00 0.00 C ATOM 0 H LEU A 43 -4.593 -1.443 -0.829 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.177 -1.415 0.915 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.349 -2.309 -1.869 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.382 -0.850 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.949 -3.482 -0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.306 -3.226 -1.357 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.025 -3.161 -2.591 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.806 -1.660 -2.039 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.881 -2.407 0.938 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.416 -0.825 0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.696 -1.694 1.353 1.00 0.00 H new ATOM 685 N THR A 44 -2.108 1.079 0.644 1.00 0.00 N ATOM 686 CA THR A 44 -2.213 2.559 0.574 1.00 0.00 C ATOM 687 C THR A 44 -1.485 3.088 -0.661 1.00 0.00 C ATOM 688 O THR A 44 -0.302 2.880 -0.831 1.00 0.00 O ATOM 689 CB THR A 44 -1.571 3.183 1.817 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.562 3.361 2.819 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.952 4.544 1.458 1.00 0.00 C ATOM 0 H THR A 44 -1.484 0.724 1.368 1.00 0.00 H new ATOM 0 HA THR A 44 -3.269 2.824 0.519 1.00 0.00 H new ATOM 0 HB THR A 44 -0.788 2.522 2.189 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.153 3.759 3.616 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.497 4.982 2.346 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.190 4.406 0.691 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.729 5.209 1.082 1.00 0.00 H new ATOM 699 N LEU A 45 -2.171 3.807 -1.499 1.00 0.00 N ATOM 700 CA LEU A 45 -1.506 4.394 -2.689 1.00 0.00 C ATOM 701 C LEU A 45 -1.548 5.912 -2.536 1.00 0.00 C ATOM 702 O LEU A 45 -2.016 6.616 -3.410 1.00 0.00 O ATOM 703 CB LEU A 45 -2.229 4.004 -3.982 1.00 0.00 C ATOM 704 CG LEU A 45 -1.692 2.684 -4.524 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.741 2.093 -5.457 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.407 2.929 -5.320 1.00 0.00 C ATOM 0 H LEU A 45 -3.166 4.014 -1.411 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.483 4.022 -2.752 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.299 3.917 -3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.099 4.788 -4.728 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.478 2.006 -3.698 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.379 1.146 -5.858 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.665 1.923 -4.905 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.930 2.786 -6.277 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.030 1.981 -5.704 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.617 3.600 -6.153 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.343 3.381 -4.671 1.00 0.00 H new ATOM 718 N PHE A 46 -1.045 6.425 -1.436 1.00 0.00 N ATOM 719 CA PHE A 46 -1.031 7.905 -1.242 1.00 0.00 C ATOM 720 C PHE A 46 -0.348 8.527 -2.455 1.00 0.00 C ATOM 721 O PHE A 46 -0.544 9.682 -2.775 1.00 0.00 O ATOM 722 CB PHE A 46 -0.236 8.257 0.018 1.00 0.00 C ATOM 723 CG PHE A 46 -1.166 8.451 1.189 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.363 9.161 1.030 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.827 7.921 2.439 1.00 0.00 C ATOM 726 CE1 PHE A 46 -3.219 9.339 2.121 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.684 8.099 3.531 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.879 8.807 3.371 1.00 0.00 C ATOM 0 H PHE A 46 -0.646 5.883 -0.670 1.00 0.00 H new ATOM 0 HA PHE A 46 -2.048 8.281 -1.133 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.477 7.463 0.239 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.341 9.166 -0.151 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.624 9.571 0.065 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.096 7.374 2.561 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.142 9.887 2.000 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.423 7.690 4.496 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.541 8.944 4.213 1.00 0.00 H new ATOM 738 N VAL A 47 0.449 7.735 -3.120 1.00 0.00 N ATOM 739 CA VAL A 47 1.179 8.172 -4.328 1.00 0.00 C ATOM 740 C VAL A 47 0.289 9.069 -5.191 1.00 0.00 C ATOM 741 O VAL A 47 -0.897 8.838 -5.328 1.00 0.00 O ATOM 742 CB VAL A 47 1.570 6.917 -5.112 1.00 0.00 C ATOM 743 CG1 VAL A 47 2.806 6.279 -4.500 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.441 5.881 -5.061 1.00 0.00 C ATOM 0 H VAL A 47 0.625 6.765 -2.858 1.00 0.00 H new ATOM 0 HA VAL A 47 2.064 8.743 -4.049 1.00 0.00 H new ATOM 0 HB VAL A 47 1.764 7.216 -6.142 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.074 5.387 -5.067 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.633 6.988 -4.527 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.599 6.003 -3.466 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.735 4.995 -5.623 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.247 5.605 -4.024 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.462 6.305 -5.499 1.00 0.00 H new