USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 7 THR OG1 : rot 180:sc= 0.355 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0174 USER MOD Single : A 1 MET CE :methyl 149:sc= 0 (180deg=-0.0173) USER MOD Single : A 1 MET N :NH3+ 171:sc= 1.24 (180deg=1.14) USER MOD Single : A 2 GLN : amide:sc= -0.396 K(o=-0.4,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= 1.04 (180deg=-0.436!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.109 K(o=-0.11,f=-1.9) USER MOD Single : A 27 LYS NZ :NH3+ -145:sc= 1.29 (180deg=1.15) USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= 0.0811 (180deg=0.0235) USER MOD Single : A 31 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.169 X(o=0.17,f=-0.19) USER MOD Single : A 41 GLN : amide:sc= -1.5! C(o=-1.5!,f=-5.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -53:sc= 1.03 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 70:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0658 X(o=-0.066,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.748 -6.599 -4.926 1.00 9.67 N ATOM 2 CA MET A 1 11.867 -7.111 -3.561 1.00 10.38 C ATOM 3 C MET A 1 10.416 -7.466 -3.106 1.00 9.62 C ATOM 4 O MET A 1 9.532 -6.827 -3.594 1.00 9.62 O ATOM 5 CB MET A 1 12.699 -6.130 -2.646 1.00 13.77 C ATOM 6 CG MET A 1 11.866 -5.110 -1.928 1.00 16.29 C ATOM 7 SD MET A 1 12.855 -4.039 -0.856 1.00 17.17 S ATOM 8 CE MET A 1 11.566 -2.736 -0.750 1.00 16.11 C ATOM 0 H1 MET A 1 12.661 -6.204 -5.229 1.00 9.67 H new ATOM 0 H2 MET A 1 11.477 -7.374 -5.565 1.00 9.67 H new ATOM 0 H3 MET A 1 11.022 -5.855 -4.956 1.00 9.67 H new ATOM 0 HA MET A 1 12.459 -8.023 -3.485 1.00 10.38 H new ATOM 0 HB2 MET A 1 13.251 -6.716 -1.911 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.436 -5.614 -3.261 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.337 -4.498 -2.659 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.110 -5.619 -1.330 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.632 -2.237 0.217 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.719 -2.007 -1.546 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.581 -3.189 -0.858 1.00 16.11 H new ATOM 20 N GLN A 2 10.145 -8.397 -2.135 1.00 9.27 N ATOM 21 CA GLN A 2 8.861 -8.820 -1.645 1.00 9.07 C ATOM 22 C GLN A 2 8.399 -7.897 -0.465 1.00 8.72 C ATOM 23 O GLN A 2 9.109 -7.810 0.552 1.00 8.22 O ATOM 24 CB GLN A 2 8.904 -10.313 -1.292 1.00 14.46 C ATOM 25 CG GLN A 2 7.577 -10.904 -0.710 1.00 17.01 C ATOM 26 CD GLN A 2 7.759 -12.354 -0.150 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.068 -13.317 -0.451 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.740 -12.437 0.798 1.00 19.49 N ATOM 0 H GLN A 2 10.903 -8.888 -1.661 1.00 9.27 H new ATOM 0 HA GLN A 2 8.104 -8.711 -2.421 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.169 -10.873 -2.189 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.702 -10.475 -0.568 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.212 -10.254 0.086 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.815 -10.912 -1.489 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.299 -11.615 1.026 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.913 -13.321 1.277 1.00 19.49 H new ATOM 37 N ILE A 3 7.163 -7.418 -0.513 1.00 5.87 N ATOM 38 CA ILE A 3 6.602 -6.745 0.600 1.00 5.07 C ATOM 39 C ILE A 3 5.207 -7.338 0.907 1.00 4.01 C ATOM 40 O ILE A 3 4.651 -8.194 0.128 1.00 4.61 O ATOM 41 CB ILE A 3 6.464 -5.243 0.384 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.455 -4.880 -0.744 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.868 -4.589 0.155 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.993 -3.419 -0.549 1.00 10.83 C ATOM 0 H ILE A 3 6.547 -7.494 -1.322 1.00 5.87 H new ATOM 0 HA ILE A 3 7.286 -6.891 1.436 1.00 5.07 H new ATOM 0 HB ILE A 3 6.040 -4.824 1.297 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.922 -5.001 -1.721 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.598 -5.554 -0.715 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.749 -3.516 0.003 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.498 -4.764 1.027 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.336 -5.031 -0.725 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.285 -3.153 -1.334 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.511 -3.316 0.423 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.856 -2.755 -0.598 1.00 10.83 H new ATOM 56 N PHE A 4 4.640 -6.977 2.073 1.00 4.55 N ATOM 57 CA PHE A 4 3.450 -7.529 2.540 1.00 4.68 C ATOM 58 C PHE A 4 2.373 -6.467 2.823 1.00 5.30 C ATOM 59 O PHE A 4 2.785 -5.377 3.227 1.00 5.58 O ATOM 60 CB PHE A 4 3.593 -8.428 3.806 1.00 4.83 C ATOM 61 CG PHE A 4 4.713 -9.397 3.726 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.742 -10.338 2.668 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.738 -9.555 4.721 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.610 -11.409 2.661 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.620 -10.616 4.713 1.00 10.61 C ATOM 66 CZ PHE A 4 6.571 -11.504 3.649 1.00 8.90 C ATOM 0 H PHE A 4 5.040 -6.275 2.696 1.00 4.55 H new ATOM 0 HA PHE A 4 3.141 -8.168 1.713 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.737 -7.791 4.679 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.662 -8.974 3.960 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.061 -10.212 1.839 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.821 -8.816 5.504 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.540 -12.165 1.893 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.331 -10.751 5.515 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.306 -12.293 3.591 1.00 8.90 H new ATOM 76 N VAL A 5 1.060 -6.735 2.683 1.00 4.44 N ATOM 77 CA VAL A 5 0.004 -5.811 3.012 1.00 3.87 C ATOM 78 C VAL A 5 -1.072 -6.449 3.871 1.00 4.93 C ATOM 79 O VAL A 5 -1.566 -7.518 3.585 1.00 6.84 O ATOM 80 CB VAL A 5 -0.623 -5.190 1.796 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.540 -3.988 2.217 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.461 -4.588 0.837 1.00 9.13 C ATOM 0 H VAL A 5 0.716 -7.627 2.328 1.00 4.44 H new ATOM 0 HA VAL A 5 0.485 -5.020 3.588 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.185 -5.979 1.297 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.990 -3.545 1.328 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.326 -4.346 2.882 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.942 -3.237 2.734 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.027 -4.147 -0.032 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.027 -3.820 1.364 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.138 -5.378 0.511 1.00 9.13 H new ATOM 92 N LYS A 6 -1.393 -5.762 5.006 1.00 6.04 N ATOM 93 CA LYS A 6 -2.356 -6.284 6.008 1.00 6.12 C ATOM 94 C LYS A 6 -3.551 -5.489 6.259 1.00 6.57 C ATOM 95 O LYS A 6 -3.415 -4.283 6.460 1.00 5.76 O ATOM 96 CB LYS A 6 -1.498 -6.479 7.193 1.00 7.45 C ATOM 97 CG LYS A 6 -2.028 -7.579 8.163 1.00 11.12 C ATOM 98 CD LYS A 6 -1.056 -7.753 9.348 1.00 14.54 C ATOM 99 CE LYS A 6 -1.286 -9.111 9.973 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.326 -9.323 11.067 1.00 20.55 N ATOM 0 H LYS A 6 -0.999 -4.852 5.244 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.842 -7.192 5.652 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.493 -6.746 6.866 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.417 -5.536 7.734 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.017 -7.305 8.531 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.137 -8.523 7.630 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.025 -7.665 9.006 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.216 -6.966 10.085 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.305 -9.179 10.353 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.173 -9.892 9.221 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.487 -10.257 11.494 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.643 -9.276 10.692 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.454 -8.586 11.789 1.00 20.55 H new ATOM 114 N THR A 7 -4.760 -6.032 6.356 1.00 7.41 N ATOM 115 CA THR A 7 -5.918 -5.235 6.780 1.00 7.48 C ATOM 116 C THR A 7 -6.028 -5.326 8.258 1.00 8.75 C ATOM 117 O THR A 7 -5.452 -6.171 8.958 1.00 8.58 O ATOM 118 CB THR A 7 -7.214 -5.662 6.085 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.494 -7.024 6.455 1.00 11.78 O ATOM 120 CG2 THR A 7 -7.110 -5.584 4.594 1.00 9.17 C ATOM 0 H THR A 7 -4.968 -7.009 6.151 1.00 7.41 H new ATOM 0 HA THR A 7 -5.763 -4.198 6.483 1.00 7.48 H new ATOM 0 HB THR A 7 -8.008 -4.984 6.399 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.322 -7.317 6.021 1.00 11.78 H new ATOM 0 HG21 THR A 7 -8.054 -5.897 4.147 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.890 -4.558 4.298 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.310 -6.240 4.250 1.00 9.17 H new ATOM 128 N LEU A 8 -6.758 -4.399 8.910 1.00 9.84 N ATOM 129 CA LEU A 8 -7.177 -4.501 10.357 1.00 14.15 C ATOM 130 C LEU A 8 -8.043 -5.719 10.590 1.00 17.37 C ATOM 131 O LEU A 8 -7.878 -6.500 11.561 1.00 17.01 O ATOM 132 CB LEU A 8 -7.834 -3.164 10.838 1.00 16.63 C ATOM 133 CG LEU A 8 -6.941 -1.908 10.637 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.700 -0.649 10.833 1.00 19.31 C ATOM 135 CD2 LEU A 8 -5.670 -1.934 11.533 1.00 18.59 C ATOM 0 H LEU A 8 -7.085 -3.544 8.459 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.290 -4.645 10.974 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.772 -3.019 10.301 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.083 -3.254 11.895 1.00 16.63 H new ATOM 0 HG LEU A 8 -6.608 -1.938 9.600 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.037 0.203 10.683 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.519 -0.602 10.115 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.103 -0.621 11.845 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.081 -1.035 11.354 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -5.965 -1.972 12.582 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.073 -2.813 11.292 1.00 18.59 H new ATOM 147 N THR A 9 -8.982 -5.940 9.636 1.00 18.33 N ATOM 148 CA THR A 9 -10.001 -6.957 9.675 1.00 19.24 C ATOM 149 C THR A 9 -9.596 -8.425 9.453 1.00 19.48 C ATOM 150 O THR A 9 -10.248 -9.329 9.969 1.00 23.14 O ATOM 151 CB THR A 9 -11.200 -6.620 8.820 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.748 -6.260 7.517 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.968 -5.432 9.360 1.00 19.70 C ATOM 0 H THR A 9 -9.030 -5.374 8.789 1.00 18.33 H new ATOM 0 HA THR A 9 -10.255 -6.922 10.734 1.00 19.24 H new ATOM 0 HB THR A 9 -11.849 -7.496 8.811 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.518 -6.041 6.952 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.821 -5.226 8.714 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.321 -5.654 10.367 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.315 -4.559 9.389 1.00 19.70 H new ATOM 161 N GLY A 10 -8.463 -8.707 8.759 1.00 19.43 N ATOM 162 CA GLY A 10 -7.890 -10.042 8.796 1.00 18.74 C ATOM 163 C GLY A 10 -7.724 -10.500 7.389 1.00 17.62 C ATOM 164 O GLY A 10 -8.670 -10.907 6.789 1.00 19.74 O ATOM 0 H GLY A 10 -7.953 -8.035 8.186 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.930 -10.032 9.311 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.540 -10.723 9.346 1.00 18.74 H new ATOM 168 N LYS A 11 -6.467 -10.520 6.935 1.00 13.56 N ATOM 169 CA LYS A 11 -5.994 -10.934 5.651 1.00 11.91 C ATOM 170 C LYS A 11 -4.675 -10.216 5.443 1.00 10.18 C ATOM 171 O LYS A 11 -4.447 -9.050 5.792 1.00 9.10 O ATOM 172 CB LYS A 11 -6.882 -10.679 4.426 1.00 13.43 C ATOM 173 CG LYS A 11 -6.503 -11.429 3.125 1.00 16.69 C ATOM 174 CD LYS A 11 -7.612 -11.201 2.048 1.00 17.92 C ATOM 175 CE LYS A 11 -7.487 -12.183 0.870 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.706 -12.100 0.093 1.00 21.93 N ATOM 0 H LYS A 11 -5.697 -10.213 7.530 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.948 -12.022 5.695 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.906 -10.946 4.687 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.874 -9.609 4.217 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.542 -11.072 2.754 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.391 -12.494 3.327 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.593 -11.313 2.510 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.550 -10.179 1.675 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.624 -11.932 0.254 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.335 -13.199 1.234 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.504 -12.344 -0.898 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.408 -12.765 0.476 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.083 -11.132 0.141 1.00 21.93 H new ATOM 190 N THR A 12 -3.711 -11.024 4.910 1.00 9.63 N ATOM 191 CA THR A 12 -2.325 -10.659 4.571 1.00 9.85 C ATOM 192 C THR A 12 -2.085 -11.127 3.166 1.00 11.66 C ATOM 193 O THR A 12 -2.148 -12.328 2.852 1.00 12.33 O ATOM 194 CB THR A 12 -1.282 -11.357 5.475 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.566 -11.196 6.868 1.00 10.91 O ATOM 196 CG2 THR A 12 0.110 -10.693 5.236 1.00 9.63 C ATOM 0 H THR A 12 -3.905 -12.003 4.698 1.00 9.63 H new ATOM 0 HA THR A 12 -2.211 -9.583 4.701 1.00 9.85 H new ATOM 0 HB THR A 12 -1.302 -12.417 5.222 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.881 -11.656 7.397 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.856 -11.175 5.867 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.392 -10.806 4.189 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.055 -9.633 5.484 1.00 9.63 H new ATOM 204 N ILE A 13 -1.594 -10.204 2.291 1.00 10.42 N ATOM 205 CA ILE A 13 -1.315 -10.490 0.850 1.00 11.84 C ATOM 206 C ILE A 13 0.014 -10.047 0.431 1.00 10.55 C ATOM 207 O ILE A 13 0.598 -9.182 1.030 1.00 11.92 O ATOM 208 CB ILE A 13 -2.375 -9.809 -0.025 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.615 -8.320 0.250 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.731 -10.537 0.241 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.840 -7.675 -0.440 1.00 16.46 C ATOM 0 H ILE A 13 -1.381 -9.244 2.562 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.351 -11.572 0.727 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.004 -9.877 -1.048 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.721 -8.185 1.326 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.724 -7.770 -0.054 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.514 -10.081 -0.365 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.636 -11.590 -0.022 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.991 -10.449 1.296 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.899 -6.622 -0.166 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.737 -7.763 -1.522 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.748 -8.185 -0.120 1.00 16.46 H new ATOM 223 N THR A 14 0.533 -10.726 -0.627 1.00 9.39 N ATOM 224 CA THR A 14 1.958 -10.748 -0.950 1.00 9.63 C ATOM 225 C THR A 14 2.201 -10.129 -2.296 1.00 11.20 C ATOM 226 O THR A 14 1.712 -10.622 -3.326 1.00 11.63 O ATOM 227 CB THR A 14 2.634 -12.117 -0.952 1.00 10.38 C ATOM 228 OG1 THR A 14 2.546 -12.732 0.324 1.00 16.30 O ATOM 229 CG2 THR A 14 4.155 -12.084 -1.286 1.00 11.66 C ATOM 0 H THR A 14 -0.039 -11.270 -1.272 1.00 9.39 H new ATOM 0 HA THR A 14 2.405 -10.182 -0.133 1.00 9.63 H new ATOM 0 HB THR A 14 2.100 -12.665 -1.728 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.985 -13.608 0.296 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.554 -13.098 -1.265 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.300 -11.657 -2.278 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.676 -11.474 -0.548 1.00 11.66 H new ATOM 237 N LEU A 15 3.028 -9.116 -2.432 1.00 8.29 N ATOM 238 CA LEU A 15 3.333 -8.440 -3.710 1.00 9.03 C ATOM 239 C LEU A 15 4.732 -8.008 -3.745 1.00 8.59 C ATOM 240 O LEU A 15 5.400 -7.966 -2.706 1.00 7.79 O ATOM 241 CB LEU A 15 2.401 -7.240 -3.972 1.00 11.08 C ATOM 242 CG LEU A 15 2.433 -6.079 -2.954 1.00 15.79 C ATOM 243 CD1 LEU A 15 3.323 -4.948 -3.464 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.955 -5.616 -2.758 1.00 15.27 C ATOM 0 H LEU A 15 3.532 -8.714 -1.641 1.00 8.29 H new ATOM 0 HA LEU A 15 3.162 -9.168 -4.503 1.00 9.03 H new ATOM 0 HB2 LEU A 15 2.643 -6.834 -4.954 1.00 11.08 H new ATOM 0 HB3 LEU A 15 1.378 -7.613 -4.025 1.00 11.08 H new ATOM 0 HG LEU A 15 2.856 -6.393 -2.000 1.00 15.79 H new ATOM 0 HD11 LEU A 15 3.335 -4.138 -2.735 1.00 15.88 H new ATOM 0 HD12 LEU A 15 4.337 -5.320 -3.609 1.00 15.88 H new ATOM 0 HD13 LEU A 15 2.933 -4.578 -4.412 1.00 15.88 H new ATOM 0 HD21 LEU A 15 0.923 -4.793 -2.044 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.548 -5.284 -3.713 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.360 -6.448 -2.380 1.00 15.27 H new ATOM 256 N GLU A 16 5.288 -7.738 -4.945 1.00 11.04 N ATOM 257 CA GLU A 16 6.689 -7.457 -5.141 1.00 11.50 C ATOM 258 C GLU A 16 6.824 -6.069 -5.817 1.00 10.13 C ATOM 259 O GLU A 16 5.999 -5.789 -6.641 1.00 9.83 O ATOM 260 CB GLU A 16 7.434 -8.546 -5.926 1.00 17.22 C ATOM 261 CG GLU A 16 7.606 -9.892 -5.133 1.00 23.33 C ATOM 262 CD GLU A 16 8.017 -11.060 -6.010 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.146 -11.485 -6.804 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.176 -11.560 -5.878 1.00 28.90 O ATOM 0 H GLU A 16 4.748 -7.714 -5.810 1.00 11.04 H new ATOM 0 HA GLU A 16 7.170 -7.447 -4.163 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.895 -8.747 -6.852 1.00 17.22 H new ATOM 0 HB3 GLU A 16 8.419 -8.171 -6.205 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.354 -9.752 -4.353 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.667 -10.134 -4.635 1.00 23.33 H new ATOM 271 N VAL A 17 7.786 -5.283 -5.354 1.00 8.99 N ATOM 272 CA VAL A 17 8.019 -3.937 -5.769 1.00 8.85 C ATOM 273 C VAL A 17 9.507 -3.674 -5.642 1.00 8.04 C ATOM 274 O VAL A 17 10.138 -4.300 -4.813 1.00 8.99 O ATOM 275 CB VAL A 17 7.270 -2.824 -5.005 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.884 -2.615 -5.721 1.00 12.05 C ATOM 277 CG2 VAL A 17 6.994 -3.273 -3.508 1.00 10.54 C ATOM 0 H VAL A 17 8.449 -5.597 -4.645 1.00 8.99 H new ATOM 0 HA VAL A 17 7.630 -3.880 -6.786 1.00 8.85 H new ATOM 0 HB VAL A 17 7.866 -1.912 -4.998 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.324 -1.833 -5.208 1.00 12.05 H new ATOM 0 HG12 VAL A 17 6.050 -2.322 -6.757 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.317 -3.545 -5.694 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.465 -2.478 -2.981 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.385 -4.177 -3.506 1.00 10.54 H new ATOM 0 HG23 VAL A 17 7.941 -3.472 -3.007 1.00 10.54 H new ATOM 287 N GLU A 18 10.085 -2.827 -6.496 1.00 7.29 N ATOM 288 CA GLU A 18 11.442 -2.363 -6.347 1.00 7.08 C ATOM 289 C GLU A 18 11.537 -1.321 -5.198 1.00 6.45 C ATOM 290 O GLU A 18 10.480 -0.904 -4.697 1.00 5.28 O ATOM 291 CB GLU A 18 11.922 -1.777 -7.700 1.00 10.28 C ATOM 292 CG GLU A 18 11.868 -2.848 -8.817 1.00 12.65 C ATOM 293 CD GLU A 18 12.828 -4.002 -8.492 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.065 -3.707 -8.284 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.350 -5.192 -8.437 1.00 14.33 O ATOM 0 H GLU A 18 9.609 -2.447 -7.314 1.00 7.29 H new ATOM 0 HA GLU A 18 12.094 -3.194 -6.077 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.297 -0.927 -7.975 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.941 -1.403 -7.598 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.851 -3.228 -8.917 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.137 -2.400 -9.774 1.00 12.65 H new ATOM 302 N PRO A 19 12.701 -0.911 -4.693 1.00 7.24 N ATOM 303 CA PRO A 19 12.759 0.125 -3.668 1.00 7.07 C ATOM 304 C PRO A 19 12.490 1.527 -4.292 1.00 6.65 C ATOM 305 O PRO A 19 12.364 2.495 -3.574 1.00 6.37 O ATOM 306 CB PRO A 19 14.195 0.041 -3.035 1.00 7.61 C ATOM 307 CG PRO A 19 14.631 -1.358 -3.452 1.00 8.16 C ATOM 308 CD PRO A 19 13.983 -1.584 -4.848 1.00 7.49 C ATOM 0 HA PRO A 19 11.995 -0.023 -2.905 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.861 0.811 -3.425 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.173 0.158 -1.951 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.717 -1.433 -3.504 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.294 -2.106 -2.735 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.579 -1.149 -5.651 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.864 -2.643 -5.077 1.00 7.49 H new ATOM 316 N SER A 20 12.404 1.529 -5.634 1.00 6.80 N ATOM 317 CA SER A 20 12.216 2.611 -6.595 1.00 6.28 C ATOM 318 C SER A 20 10.799 2.708 -7.256 1.00 8.45 C ATOM 319 O SER A 20 10.436 3.718 -7.873 1.00 7.26 O ATOM 320 CB SER A 20 13.274 2.533 -7.719 1.00 8.57 C ATOM 321 OG SER A 20 13.289 1.320 -8.425 1.00 11.13 O ATOM 0 H SER A 20 12.476 0.641 -6.130 1.00 6.80 H new ATOM 0 HA SER A 20 12.328 3.511 -5.990 1.00 6.28 H new ATOM 0 HB2 SER A 20 13.097 3.346 -8.423 1.00 8.57 H new ATOM 0 HB3 SER A 20 14.260 2.697 -7.284 1.00 8.57 H new ATOM 0 HG SER A 20 13.982 1.353 -9.117 1.00 11.13 H new ATOM 327 N ASP A 21 9.899 1.700 -6.957 1.00 7.50 N ATOM 328 CA ASP A 21 8.543 1.681 -7.489 1.00 7.70 C ATOM 329 C ASP A 21 7.670 2.517 -6.500 1.00 7.08 C ATOM 330 O ASP A 21 8.029 2.720 -5.341 1.00 8.11 O ATOM 331 CB ASP A 21 8.060 0.216 -7.632 1.00 11.00 C ATOM 332 CG ASP A 21 8.694 -0.572 -8.798 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.960 0.018 -9.880 1.00 18.03 O ATOM 334 OD2 ASP A 21 8.757 -1.815 -8.684 1.00 14.36 O ATOM 0 H ASP A 21 10.119 0.910 -6.351 1.00 7.50 H new ATOM 0 HA ASP A 21 8.477 2.118 -8.485 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.269 -0.312 -6.701 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.978 0.218 -7.761 1.00 11.00 H new ATOM 339 N THR A 22 6.518 2.926 -6.944 1.00 5.37 N ATOM 340 CA THR A 22 5.683 3.834 -6.156 1.00 6.01 C ATOM 341 C THR A 22 4.528 3.255 -5.289 1.00 8.01 C ATOM 342 O THR A 22 4.130 2.099 -5.394 1.00 8.11 O ATOM 343 CB THR A 22 5.033 4.967 -6.950 1.00 8.92 C ATOM 344 OG1 THR A 22 4.107 4.641 -7.992 1.00 10.22 O ATOM 345 CG2 THR A 22 6.077 5.885 -7.585 1.00 9.65 C ATOM 0 H THR A 22 6.121 2.655 -7.844 1.00 5.37 H new ATOM 0 HA THR A 22 6.478 4.169 -5.490 1.00 6.01 H new ATOM 0 HB THR A 22 4.447 5.434 -6.158 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.776 5.466 -8.405 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.575 6.677 -8.140 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.697 6.326 -6.804 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.705 5.308 -8.264 1.00 9.65 H new ATOM 353 N ILE A 23 3.959 4.023 -4.367 1.00 8.32 N ATOM 354 CA ILE A 23 2.759 3.578 -3.651 1.00 9.92 C ATOM 355 C ILE A 23 1.638 3.317 -4.537 1.00 10.01 C ATOM 356 O ILE A 23 0.846 2.432 -4.277 1.00 8.71 O ATOM 357 CB ILE A 23 2.340 4.686 -2.677 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.565 5.074 -1.807 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.145 4.250 -1.772 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.361 3.902 -1.182 1.00 12.30 C ATOM 0 H ILE A 23 4.300 4.946 -4.097 1.00 8.32 H new ATOM 0 HA ILE A 23 3.008 2.647 -3.142 1.00 9.92 H new ATOM 0 HB ILE A 23 2.000 5.546 -3.255 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.247 5.663 -2.420 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.221 5.722 -1.001 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.882 5.066 -1.098 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.286 4.004 -2.397 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.431 3.375 -1.188 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.192 4.297 -0.598 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.705 3.321 -0.533 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.747 3.261 -1.974 1.00 12.30 H new ATOM 372 N GLU A 24 1.598 4.152 -5.648 1.00 9.54 N ATOM 373 CA GLU A 24 0.556 4.162 -6.647 1.00 11.81 C ATOM 374 C GLU A 24 0.561 2.742 -7.332 1.00 11.14 C ATOM 375 O GLU A 24 -0.493 2.151 -7.648 1.00 10.62 O ATOM 376 CB GLU A 24 0.669 5.268 -7.688 1.00 19.24 C ATOM 377 CG GLU A 24 -0.551 5.341 -8.681 1.00 27.76 C ATOM 378 CD GLU A 24 -0.411 6.611 -9.535 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.593 7.684 -8.965 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.279 6.435 -10.757 1.00 34.80 O ATOM 0 H GLU A 24 2.330 4.837 -5.837 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.387 4.376 -6.144 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.766 6.226 -7.176 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.583 5.120 -8.263 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.574 4.457 -9.318 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.490 5.359 -8.127 1.00 27.76 H new ATOM 387 N ASN A 25 1.761 2.167 -7.612 1.00 9.43 N ATOM 388 CA ASN A 25 2.065 0.884 -8.171 1.00 10.96 C ATOM 389 C ASN A 25 1.596 -0.196 -7.251 1.00 9.68 C ATOM 390 O ASN A 25 0.956 -1.142 -7.668 1.00 9.33 O ATOM 391 CB ASN A 25 3.604 0.699 -8.468 1.00 16.78 C ATOM 392 CG ASN A 25 4.055 -0.535 -9.324 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.648 -1.473 -8.893 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.731 -0.440 -10.613 1.00 24.70 N ATOM 0 H ASN A 25 2.621 2.680 -7.416 1.00 9.43 H new ATOM 0 HA ASN A 25 1.541 0.819 -9.125 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.955 1.599 -8.972 1.00 16.78 H new ATOM 0 HB3 ASN A 25 4.123 0.647 -7.511 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.992 -1.184 -11.261 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.222 0.377 -10.952 1.00 24.70 H new ATOM 401 N VAL A 26 1.801 -0.068 -5.939 1.00 6.52 N ATOM 402 CA VAL A 26 1.398 -1.045 -4.937 1.00 5.53 C ATOM 403 C VAL A 26 -0.125 -1.131 -4.847 1.00 4.42 C ATOM 404 O VAL A 26 -0.768 -2.203 -4.752 1.00 3.40 O ATOM 405 CB VAL A 26 1.992 -0.804 -3.562 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.484 -1.762 -2.480 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.459 -1.014 -3.614 1.00 8.12 C ATOM 0 H VAL A 26 2.267 0.745 -5.536 1.00 6.52 H new ATOM 0 HA VAL A 26 1.803 -1.998 -5.279 1.00 5.53 H new ATOM 0 HB VAL A 26 1.699 0.214 -3.304 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.958 -1.521 -1.529 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.403 -1.661 -2.383 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.729 -2.787 -2.758 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.887 -0.841 -2.626 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.669 -2.037 -3.926 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.901 -0.319 -4.328 1.00 8.12 H new ATOM 417 N LYS A 27 -0.826 0.042 -4.980 1.00 2.64 N ATOM 418 CA LYS A 27 -2.268 0.004 -5.021 1.00 4.14 C ATOM 419 C LYS A 27 -2.921 -0.617 -6.259 1.00 5.58 C ATOM 420 O LYS A 27 -4.041 -1.128 -6.221 1.00 4.11 O ATOM 421 CB LYS A 27 -2.939 1.401 -4.962 1.00 3.97 C ATOM 422 CG LYS A 27 -2.789 2.183 -3.625 1.00 7.45 C ATOM 423 CD LYS A 27 -3.294 3.612 -3.711 1.00 9.02 C ATOM 424 CE LYS A 27 -2.821 4.563 -2.585 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.835 5.530 -2.316 1.00 15.47 N ATOM 0 H LYS A 27 -0.409 0.970 -5.055 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.434 -0.615 -4.140 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.526 2.013 -5.764 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.002 1.279 -5.169 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.334 1.658 -2.841 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.739 2.192 -3.332 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.983 4.030 -4.668 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.384 3.593 -3.711 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.600 3.993 -1.683 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.898 5.062 -2.881 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.392 6.438 -2.069 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.430 5.653 -3.160 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.423 5.205 -1.523 1.00 15.47 H new ATOM 439 N ALA A 28 -2.162 -0.617 -7.440 1.00 6.61 N ATOM 440 CA ALA A 28 -2.575 -1.404 -8.608 1.00 7.74 C ATOM 441 C ALA A 28 -2.445 -2.922 -8.364 1.00 9.17 C ATOM 442 O ALA A 28 -3.217 -3.737 -8.825 1.00 11.45 O ATOM 443 CB ALA A 28 -1.740 -1.060 -9.836 1.00 7.68 C ATOM 0 H ALA A 28 -1.299 -0.088 -7.567 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.621 -1.150 -8.778 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.073 -1.661 -10.682 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.859 -0.003 -10.073 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.690 -1.270 -9.632 1.00 7.68 H new ATOM 449 N LYS A 29 -1.441 -3.380 -7.633 1.00 8.96 N ATOM 450 CA LYS A 29 -1.294 -4.750 -7.198 1.00 7.90 C ATOM 451 C LYS A 29 -2.349 -5.179 -6.187 1.00 6.92 C ATOM 452 O LYS A 29 -2.839 -6.309 -6.279 1.00 6.87 O ATOM 453 CB LYS A 29 0.150 -5.025 -6.728 1.00 10.28 C ATOM 454 CG LYS A 29 1.162 -4.726 -7.874 1.00 14.94 C ATOM 455 CD LYS A 29 2.574 -4.768 -7.358 1.00 19.69 C ATOM 456 CE LYS A 29 3.617 -4.285 -8.410 1.00 22.63 C ATOM 457 NZ LYS A 29 4.193 -5.372 -9.176 1.00 24.98 N ATOM 0 H LYS A 29 -0.679 -2.780 -7.317 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.477 -5.384 -8.065 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.381 -4.407 -5.861 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.245 -6.064 -6.413 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.040 -5.456 -8.674 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.955 -3.746 -8.303 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.649 -4.145 -6.467 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.815 -5.787 -7.056 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.139 -3.581 -9.091 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.415 -3.744 -7.901 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.601 -4.998 -10.056 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.939 -5.834 -8.617 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.453 -6.066 -9.405 1.00 24.98 H new ATOM 471 N ILE A 30 -2.736 -4.339 -5.198 1.00 4.57 N ATOM 472 CA ILE A 30 -3.852 -4.635 -4.345 1.00 5.58 C ATOM 473 C ILE A 30 -5.216 -4.587 -5.055 1.00 7.26 C ATOM 474 O ILE A 30 -6.062 -5.448 -4.809 1.00 9.46 O ATOM 475 CB ILE A 30 -3.837 -3.752 -3.134 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.490 -3.911 -2.389 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.094 -4.077 -2.215 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.327 -2.612 -1.480 1.00 2.00 C ATOM 0 H ILE A 30 -2.273 -3.454 -4.991 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.728 -5.672 -4.034 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.919 -2.705 -3.427 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.487 -4.815 -1.780 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.663 -3.999 -3.094 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.078 -3.433 -1.336 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.011 -3.902 -2.777 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.055 -5.120 -1.901 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.389 -2.670 -0.928 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.322 -1.724 -2.112 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.158 -2.553 -0.777 1.00 2.00 H new ATOM 490 N GLN A 31 -5.375 -3.686 -6.047 1.00 7.06 N ATOM 491 CA GLN A 31 -6.518 -3.842 -6.992 1.00 8.67 C ATOM 492 C GLN A 31 -6.506 -5.171 -7.735 1.00 10.90 C ATOM 493 O GLN A 31 -7.521 -5.778 -8.012 1.00 9.63 O ATOM 494 CB GLN A 31 -6.587 -2.668 -8.031 1.00 9.12 C ATOM 495 CG GLN A 31 -7.832 -2.701 -8.895 1.00 10.76 C ATOM 496 CD GLN A 31 -8.035 -1.341 -9.594 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.173 -0.763 -9.382 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.083 -0.731 -10.304 1.00 14.76 N ATOM 0 H GLN A 31 -4.769 -2.884 -6.217 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.408 -3.818 -6.363 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.549 -1.718 -7.498 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.707 -2.709 -8.673 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.745 -3.491 -9.641 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.702 -2.936 -8.282 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.190 -1.196 -10.465 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.249 0.200 -10.686 1.00 14.76 H new ATOM 507 N ASP A 32 -5.323 -5.685 -8.216 1.00 10.93 N ATOM 508 CA ASP A 32 -5.238 -7.011 -8.802 1.00 14.01 C ATOM 509 C ASP A 32 -5.624 -8.123 -7.807 1.00 14.04 C ATOM 510 O ASP A 32 -6.389 -9.042 -8.128 1.00 13.39 O ATOM 511 CB ASP A 32 -3.814 -7.162 -9.362 1.00 18.01 C ATOM 512 CG ASP A 32 -3.741 -8.466 -10.194 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.220 -8.426 -11.330 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.106 -9.467 -9.741 1.00 25.17 O ATOM 0 H ASP A 32 -4.437 -5.180 -8.196 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.964 -7.121 -9.608 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.560 -6.303 -9.983 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.090 -7.192 -8.548 1.00 18.01 H new ATOM 519 N LYS A 33 -5.100 -8.136 -6.587 1.00 14.22 N ATOM 520 CA LYS A 33 -5.530 -9.117 -5.604 1.00 14.00 C ATOM 521 C LYS A 33 -6.992 -9.089 -5.259 1.00 12.37 C ATOM 522 O LYS A 33 -7.668 -10.137 -5.268 1.00 12.17 O ATOM 523 CB LYS A 33 -4.783 -8.828 -4.262 1.00 18.62 C ATOM 524 CG LYS A 33 -3.292 -9.210 -4.271 1.00 24.00 C ATOM 525 CD LYS A 33 -3.042 -10.760 -4.268 1.00 27.61 C ATOM 526 CE LYS A 33 -1.506 -11.019 -4.310 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.318 -12.428 -4.166 1.00 30.06 N ATOM 0 H LYS A 33 -4.385 -7.486 -6.259 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.311 -10.084 -6.058 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.872 -7.766 -4.031 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.280 -9.372 -3.459 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.819 -8.776 -5.152 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.807 -8.770 -3.399 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.477 -11.211 -3.376 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.527 -11.223 -5.128 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.081 -10.667 -5.250 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.001 -10.478 -3.509 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.302 -12.647 -4.189 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.719 -12.741 -3.259 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.796 -12.923 -4.945 1.00 30.06 H new ATOM 541 N GLU A 34 -7.528 -7.929 -4.871 1.00 10.11 N ATOM 542 CA GLU A 34 -8.746 -7.888 -4.065 1.00 10.07 C ATOM 543 C GLU A 34 -9.841 -7.101 -4.790 1.00 9.32 C ATOM 544 O GLU A 34 -10.972 -7.014 -4.357 1.00 11.61 O ATOM 545 CB GLU A 34 -8.520 -7.244 -2.678 1.00 14.77 C ATOM 546 CG GLU A 34 -7.582 -8.010 -1.677 1.00 18.75 C ATOM 547 CD GLU A 34 -8.173 -9.384 -1.419 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.003 -9.441 -0.475 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.860 -10.389 -2.064 1.00 25.19 O ATOM 0 H GLU A 34 -7.140 -7.014 -5.101 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.050 -8.924 -3.918 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.108 -6.247 -2.831 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.492 -7.118 -2.201 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.578 -8.101 -2.093 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.491 -7.455 -0.743 1.00 18.75 H new ATOM 556 N GLY A 35 -9.501 -6.504 -5.961 1.00 7.22 N ATOM 557 CA GLY A 35 -10.426 -5.774 -6.882 1.00 6.29 C ATOM 558 C GLY A 35 -10.841 -4.356 -6.317 1.00 6.93 C ATOM 559 O GLY A 35 -11.622 -3.604 -6.876 1.00 7.41 O ATOM 0 H GLY A 35 -8.542 -6.515 -6.307 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.945 -5.649 -7.852 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.321 -6.374 -7.045 1.00 6.29 H new ATOM 563 N ILE A 36 -10.270 -3.920 -5.211 1.00 5.86 N ATOM 564 CA ILE A 36 -10.525 -2.634 -4.624 1.00 6.07 C ATOM 565 C ILE A 36 -10.050 -1.419 -5.456 1.00 6.36 C ATOM 566 O ILE A 36 -8.869 -1.527 -5.902 1.00 6.18 O ATOM 567 CB ILE A 36 -9.934 -2.453 -3.240 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.224 -3.591 -2.293 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.463 -1.155 -2.530 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.154 -3.811 -1.225 1.00 9.49 C ATOM 0 H ILE A 36 -9.595 -4.475 -4.685 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.614 -2.646 -4.583 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.863 -2.397 -3.434 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.178 -3.404 -1.801 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.338 -4.508 -2.871 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.010 -1.070 -1.542 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.199 -0.281 -3.126 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.547 -1.212 -2.429 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.442 -4.647 -0.588 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.201 -4.032 -1.705 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.055 -2.911 -0.619 1.00 9.49 H new ATOM 582 N PRO A 37 -10.743 -0.275 -5.685 1.00 8.65 N ATOM 583 CA PRO A 37 -10.092 0.916 -6.287 1.00 9.18 C ATOM 584 C PRO A 37 -8.888 1.461 -5.459 1.00 9.85 C ATOM 585 O PRO A 37 -9.147 1.724 -4.303 1.00 8.51 O ATOM 586 CB PRO A 37 -11.227 1.947 -6.250 1.00 11.42 C ATOM 587 CG PRO A 37 -12.494 1.124 -6.281 1.00 9.27 C ATOM 588 CD PRO A 37 -12.200 -0.118 -5.537 1.00 8.33 C ATOM 0 HA PRO A 37 -9.676 0.691 -7.269 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.175 2.561 -5.351 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.174 2.625 -7.102 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.321 1.666 -5.822 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.789 0.902 -7.307 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.490 -0.036 -4.489 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.739 -0.970 -5.951 1.00 8.33 H new ATOM 596 N PRO A 38 -7.720 1.721 -6.013 1.00 8.71 N ATOM 597 CA PRO A 38 -6.768 2.623 -5.464 1.00 9.08 C ATOM 598 C PRO A 38 -7.210 3.901 -4.709 1.00 9.28 C ATOM 599 O PRO A 38 -6.591 4.340 -3.718 1.00 6.50 O ATOM 600 CB PRO A 38 -5.804 2.942 -6.586 1.00 10.31 C ATOM 601 CG PRO A 38 -5.909 1.680 -7.504 1.00 10.81 C ATOM 602 CD PRO A 38 -7.342 1.191 -7.333 1.00 12.00 C ATOM 0 HA PRO A 38 -6.345 2.089 -4.613 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.087 3.852 -7.116 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.789 3.090 -6.217 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.698 1.929 -8.544 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.192 0.915 -7.207 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.994 1.569 -8.121 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.403 0.103 -7.363 1.00 12.00 H new ATOM 610 N ASP A 39 -8.305 4.538 -5.174 1.00 11.20 N ATOM 611 CA ASP A 39 -8.998 5.708 -4.681 1.00 14.96 C ATOM 612 C ASP A 39 -9.439 5.431 -3.250 1.00 13.99 C ATOM 613 O ASP A 39 -9.219 6.318 -2.452 1.00 13.75 O ATOM 614 CB ASP A 39 -10.154 5.968 -5.705 1.00 24.16 C ATOM 615 CG ASP A 39 -9.680 5.927 -7.169 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.418 4.838 -7.699 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.625 7.040 -7.753 1.00 35.55 O ATOM 0 H ASP A 39 -8.769 4.184 -6.011 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.395 6.614 -4.621 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.935 5.221 -5.561 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.601 6.941 -5.501 1.00 24.16 H new ATOM 622 N GLN A 40 -9.981 4.227 -3.006 1.00 11.60 N ATOM 623 CA GLN A 40 -10.497 3.824 -1.744 1.00 10.76 C ATOM 624 C GLN A 40 -9.359 3.291 -0.833 1.00 8.01 C ATOM 625 O GLN A 40 -9.396 3.278 0.423 1.00 8.96 O ATOM 626 CB GLN A 40 -11.513 2.644 -1.902 1.00 11.14 C ATOM 627 CG GLN A 40 -12.399 2.642 -0.671 1.00 14.85 C ATOM 628 CD GLN A 40 -13.234 1.456 -0.487 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.520 0.656 -1.378 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.780 1.297 0.765 1.00 18.16 N ATOM 0 H GLN A 40 -10.062 3.505 -3.722 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.979 4.701 -1.311 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.110 2.770 -2.805 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.987 1.694 -1.998 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.766 2.757 0.209 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.048 3.517 -0.713 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.549 1.955 1.509 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.416 0.521 0.949 1.00 18.16 H new ATOM 639 N GLN A 41 -8.204 2.925 -1.393 1.00 6.52 N ATOM 640 CA GLN A 41 -7.117 2.375 -0.639 1.00 3.87 C ATOM 641 C GLN A 41 -6.186 3.408 0.026 1.00 4.79 C ATOM 642 O GLN A 41 -5.597 4.253 -0.697 1.00 6.34 O ATOM 643 CB GLN A 41 -6.275 1.402 -1.522 1.00 4.20 C ATOM 644 CG GLN A 41 -6.898 0.197 -2.151 1.00 3.20 C ATOM 645 CD GLN A 41 -5.929 -0.591 -3.061 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.808 -0.952 -2.698 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.334 -0.845 -4.331 1.00 7.13 N ATOM 0 H GLN A 41 -8.013 3.010 -2.391 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.595 1.840 0.182 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.843 1.995 -2.328 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.447 1.049 -0.907 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.266 -0.464 -1.366 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.763 0.508 -2.737 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.260 -0.550 -4.640 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.712 -1.331 -4.977 1.00 7.13 H new ATOM 656 N ARG A 42 -6.001 3.357 1.339 1.00 5.73 N ATOM 657 CA ARG A 42 -5.119 4.250 2.070 1.00 6.97 C ATOM 658 C ARG A 42 -4.016 3.438 2.844 1.00 7.15 C ATOM 659 O ARG A 42 -4.397 2.628 3.700 1.00 7.33 O ATOM 660 CB ARG A 42 -5.887 5.019 3.116 1.00 13.23 C ATOM 661 CG ARG A 42 -6.696 6.085 2.456 1.00 21.27 C ATOM 662 CD ARG A 42 -7.544 6.757 3.482 1.00 26.14 C ATOM 663 NE ARG A 42 -7.816 8.147 2.931 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.462 9.076 3.649 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.278 8.660 4.653 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.312 10.407 3.358 1.00 36.39 N ATOM 0 H ARG A 42 -6.472 2.677 1.936 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.672 4.919 1.335 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.539 4.345 3.673 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.198 5.463 3.835 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.041 6.811 1.975 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.322 5.653 1.675 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.473 6.210 3.644 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.032 6.808 4.443 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.498 8.379 1.990 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.386 7.664 4.843 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.783 9.344 5.217 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.705 10.696 2.591 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.807 11.108 3.909 1.00 36.39 H new ATOM 680 N LEU A 43 -2.684 3.525 2.487 1.00 4.65 N ATOM 681 CA LEU A 43 -1.680 2.708 3.127 1.00 3.51 C ATOM 682 C LEU A 43 -1.075 3.478 4.262 1.00 5.56 C ATOM 683 O LEU A 43 -0.689 4.612 4.205 1.00 4.19 O ATOM 684 CB LEU A 43 -0.553 2.151 2.262 1.00 3.74 C ATOM 685 CG LEU A 43 -1.041 1.229 1.164 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.067 0.838 0.267 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.729 -0.015 1.688 1.00 6.41 C ATOM 0 H LEU A 43 -2.324 4.153 1.768 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.234 1.823 3.440 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.004 2.980 1.814 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.149 1.610 2.896 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.783 1.801 0.607 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.312 0.176 -0.512 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.496 1.729 -0.191 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.835 0.320 0.842 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.054 -0.632 0.850 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.034 -0.582 2.307 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.595 0.272 2.284 1.00 6.41 H new ATOM 699 N ILE A 44 -0.919 2.767 5.392 1.00 4.58 N ATOM 700 CA ILE A 44 -0.435 3.169 6.711 1.00 5.55 C ATOM 701 C ILE A 44 0.921 2.452 6.871 1.00 5.46 C ATOM 702 O ILE A 44 0.932 1.209 6.653 1.00 6.04 O ATOM 703 CB ILE A 44 -1.472 2.878 7.840 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.957 3.285 7.440 1.00 10.31 C ATOM 705 CG2 ILE A 44 -1.009 3.449 9.171 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.092 4.780 7.112 1.00 13.90 C ATOM 0 H ILE A 44 -1.161 1.776 5.395 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.299 4.247 6.799 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.519 1.797 7.972 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.271 2.698 6.577 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.632 3.034 8.259 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.752 3.231 9.939 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.056 2.998 9.449 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.887 4.528 9.081 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.125 5.002 6.846 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.806 5.371 7.982 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.440 5.029 6.275 1.00 13.90 H new ATOM 718 N PHE A 45 2.045 3.149 7.242 1.00 6.75 N ATOM 719 CA PHE A 45 3.332 2.543 7.565 1.00 4.70 C ATOM 720 C PHE A 45 4.036 3.638 8.422 1.00 6.34 C ATOM 721 O PHE A 45 4.084 4.801 8.132 1.00 5.45 O ATOM 722 CB PHE A 45 4.139 2.144 6.241 1.00 5.51 C ATOM 723 CG PHE A 45 5.582 1.720 6.596 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.837 0.518 7.293 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.598 2.567 6.368 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.131 0.056 7.598 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.945 2.155 6.608 1.00 6.64 C ATOM 728 CZ PHE A 45 8.171 0.910 7.230 1.00 6.84 C ATOM 0 H PHE A 45 2.055 4.166 7.319 1.00 6.75 H new ATOM 0 HA PHE A 45 3.252 1.600 8.106 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.629 1.328 5.729 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.160 2.989 5.552 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.994 -0.078 7.609 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.397 3.563 6.002 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.307 -0.893 8.083 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.773 2.785 6.319 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.188 0.606 7.429 1.00 6.84 H new ATOM 738 N ALA A 46 4.653 3.294 9.608 1.00 6.53 N ATOM 739 CA ALA A 46 5.288 4.224 10.480 1.00 7.15 C ATOM 740 C ALA A 46 4.414 5.409 11.041 1.00 9.00 C ATOM 741 O ALA A 46 4.803 6.570 11.208 1.00 11.15 O ATOM 742 CB ALA A 46 6.616 4.733 9.928 1.00 8.99 C ATOM 0 H ALA A 46 4.697 2.333 9.946 1.00 6.53 H new ATOM 0 HA ALA A 46 5.473 3.608 11.360 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.056 5.438 10.633 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.295 3.893 9.783 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.446 5.232 8.974 1.00 8.99 H new ATOM 748 N GLY A 47 3.152 5.133 11.336 1.00 9.35 N ATOM 749 CA GLY A 47 2.278 6.035 12.048 1.00 11.68 C ATOM 750 C GLY A 47 1.661 7.048 11.212 1.00 11.14 C ATOM 751 O GLY A 47 0.971 7.986 11.688 1.00 13.93 O ATOM 0 H GLY A 47 2.703 4.254 11.078 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.494 5.455 12.535 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.847 6.528 12.837 1.00 11.68 H new ATOM 755 N LYS A 48 1.848 6.926 9.874 1.00 10.47 N ATOM 756 CA LYS A 48 1.366 7.805 8.892 1.00 8.82 C ATOM 757 C LYS A 48 0.901 7.142 7.650 1.00 7.68 C ATOM 758 O LYS A 48 1.361 6.066 7.273 1.00 6.47 O ATOM 759 CB LYS A 48 2.314 8.967 8.499 1.00 9.74 C ATOM 760 CG LYS A 48 3.718 8.427 8.095 1.00 14.14 C ATOM 761 CD LYS A 48 4.778 9.566 8.068 1.00 16.32 C ATOM 762 CE LYS A 48 6.164 9.043 7.711 1.00 20.04 C ATOM 763 NZ LYS A 48 7.038 10.202 7.658 1.00 23.92 N ATOM 0 H LYS A 48 2.376 6.150 9.475 1.00 10.47 H new ATOM 0 HA LYS A 48 0.512 8.237 9.413 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.883 9.528 7.670 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.413 9.659 9.335 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.029 7.655 8.799 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.660 7.958 7.113 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.478 10.324 7.344 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.813 10.052 9.043 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.513 8.327 8.455 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.148 8.524 6.753 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.003 9.898 7.416 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.692 10.865 6.935 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.045 10.674 8.585 1.00 23.92 H new ATOM 777 N GLN A 49 0.015 7.898 7.007 1.00 8.89 N ATOM 778 CA GLN A 49 -0.525 7.607 5.651 1.00 7.18 C ATOM 779 C GLN A 49 0.473 7.962 4.506 1.00 8.23 C ATOM 780 O GLN A 49 1.328 8.851 4.606 1.00 9.70 O ATOM 781 CB GLN A 49 -1.876 8.308 5.350 1.00 11.67 C ATOM 782 CG GLN A 49 -2.719 7.509 4.274 1.00 15.82 C ATOM 783 CD GLN A 49 -3.772 8.333 3.533 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.686 8.482 2.322 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.653 9.053 4.225 1.00 20.67 N ATOM 0 H GLN A 49 -0.366 8.754 7.411 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.687 6.529 5.672 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.453 8.399 6.271 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.690 9.320 4.989 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.033 7.082 3.542 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.216 6.675 4.770 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.729 8.933 5.235 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.252 9.725 3.745 1.00 20.67 H new ATOM 794 N LEU A 50 0.453 7.206 3.369 1.00 6.51 N ATOM 795 CA LEU A 50 1.374 7.339 2.297 1.00 7.41 C ATOM 796 C LEU A 50 0.701 8.050 1.121 1.00 8.27 C ATOM 797 O LEU A 50 -0.525 8.129 0.983 1.00 8.34 O ATOM 798 CB LEU A 50 1.984 5.933 1.810 1.00 7.13 C ATOM 799 CG LEU A 50 2.406 4.947 2.993 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.924 3.571 2.500 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.453 5.661 3.908 1.00 9.11 C ATOM 0 H LEU A 50 -0.242 6.477 3.209 1.00 6.51 H new ATOM 0 HA LEU A 50 2.209 7.932 2.669 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.249 5.431 1.181 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.857 6.127 1.187 1.00 7.13 H new ATOM 0 HG LEU A 50 1.508 4.720 3.568 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.192 2.954 3.358 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.143 3.073 1.925 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.801 3.717 1.870 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.745 4.992 4.718 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.332 5.923 3.319 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.013 6.567 4.326 1.00 9.11 H new ATOM 813 N GLU A 51 1.479 8.661 0.190 1.00 9.43 N ATOM 814 CA GLU A 51 0.971 9.540 -0.912 1.00 11.90 C ATOM 815 C GLU A 51 1.434 8.834 -2.194 1.00 11.49 C ATOM 816 O GLU A 51 2.446 8.091 -2.246 1.00 9.88 O ATOM 817 CB GLU A 51 1.487 10.989 -0.843 1.00 16.56 C ATOM 818 CG GLU A 51 0.858 11.886 0.209 1.00 26.06 C ATOM 819 CD GLU A 51 -0.587 12.224 0.085 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.007 12.770 -0.928 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.314 12.006 1.068 1.00 32.13 O ATOM 0 H GLU A 51 2.494 8.559 0.178 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.111 9.657 -0.851 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.562 10.960 -0.667 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.336 11.451 -1.819 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.005 11.412 1.179 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.417 12.822 0.223 1.00 26.06 H new ATOM 828 N ASP A 52 0.697 9.093 -3.305 1.00 12.71 N ATOM 829 CA ASP A 52 0.629 8.280 -4.450 1.00 16.56 C ATOM 830 C ASP A 52 1.928 8.198 -5.238 1.00 15.83 C ATOM 831 O ASP A 52 2.421 7.105 -5.540 1.00 17.21 O ATOM 832 CB ASP A 52 -0.369 9.002 -5.458 1.00 21.05 C ATOM 833 CG ASP A 52 -1.767 8.972 -4.925 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.977 9.678 -3.935 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.678 8.310 -5.473 1.00 25.82 O ATOM 0 H ASP A 52 0.120 9.930 -3.386 1.00 12.71 H new ATOM 0 HA ASP A 52 0.349 7.284 -4.107 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.055 10.034 -5.613 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.333 8.509 -6.429 1.00 21.05 H new ATOM 840 N GLY A 53 2.570 9.350 -5.603 1.00 15.00 N ATOM 841 CA GLY A 53 3.620 9.428 -6.546 1.00 11.77 C ATOM 842 C GLY A 53 4.989 9.006 -5.962 1.00 11.10 C ATOM 843 O GLY A 53 6.039 8.958 -6.561 1.00 11.25 O ATOM 0 H GLY A 53 2.326 10.258 -5.207 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.383 8.792 -7.399 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.690 10.449 -6.920 1.00 11.77 H new ATOM 847 N ARG A 54 4.996 8.713 -4.637 1.00 8.53 N ATOM 848 CA ARG A 54 6.291 8.524 -3.874 1.00 9.05 C ATOM 849 C ARG A 54 6.846 7.105 -4.002 1.00 8.96 C ATOM 850 O ARG A 54 6.114 6.118 -4.164 1.00 11.60 O ATOM 851 CB ARG A 54 6.040 8.841 -2.368 1.00 7.97 C ATOM 852 CG ARG A 54 5.218 10.078 -2.064 1.00 9.62 C ATOM 853 CD ARG A 54 5.914 11.456 -2.333 1.00 12.20 C ATOM 854 NE ARG A 54 4.936 12.535 -1.947 1.00 18.23 N ATOM 855 CZ ARG A 54 4.908 13.098 -0.792 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.593 12.693 0.287 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.025 14.077 -0.572 1.00 23.38 N ATOM 0 H ARG A 54 4.153 8.602 -4.073 1.00 8.53 H new ATOM 0 HA ARG A 54 7.029 9.202 -4.302 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.543 7.982 -1.917 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.007 8.945 -1.876 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.303 10.035 -2.655 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.922 10.043 -1.016 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.832 11.543 -1.751 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.192 11.547 -3.383 1.00 12.20 H new ATOM 0 HE ARG A 54 4.255 12.837 -2.644 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.198 11.874 0.229 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.509 13.204 1.166 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.388 14.366 -1.315 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.988 14.535 0.338 1.00 23.38 H new ATOM 871 N THR A 55 8.202 6.955 -4.003 1.00 9.05 N ATOM 872 CA THR A 55 8.776 5.666 -4.238 1.00 9.03 C ATOM 873 C THR A 55 8.900 5.067 -2.860 1.00 8.15 C ATOM 874 O THR A 55 8.992 5.720 -1.835 1.00 5.91 O ATOM 875 CB THR A 55 10.181 5.798 -4.888 1.00 11.15 C ATOM 876 OG1 THR A 55 11.219 6.303 -4.062 1.00 11.95 O ATOM 877 CG2 THR A 55 10.096 6.632 -6.156 1.00 11.71 C ATOM 0 H THR A 55 8.872 7.708 -3.845 1.00 9.05 H new ATOM 0 HA THR A 55 8.174 5.061 -4.916 1.00 9.03 H new ATOM 0 HB THR A 55 10.469 4.768 -5.097 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.936 7.153 -3.664 1.00 11.95 H new ATOM 0 HG21 THR A 55 11.087 6.717 -6.602 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.420 6.151 -6.863 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.721 7.626 -5.913 1.00 11.71 H new ATOM 885 N LEU A 56 8.966 3.706 -2.741 1.00 6.91 N ATOM 886 CA LEU A 56 9.250 2.931 -1.487 1.00 8.29 C ATOM 887 C LEU A 56 10.390 3.446 -0.631 1.00 8.05 C ATOM 888 O LEU A 56 10.251 3.344 0.599 1.00 10.17 O ATOM 889 CB LEU A 56 9.451 1.448 -1.789 1.00 6.60 C ATOM 890 CG LEU A 56 8.212 0.528 -1.899 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.439 0.647 -3.198 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.649 -0.912 -1.624 1.00 8.64 C ATOM 0 H LEU A 56 8.818 3.095 -3.544 1.00 6.91 H new ATOM 0 HA LEU A 56 8.355 3.080 -0.883 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.999 1.375 -2.729 1.00 6.60 H new ATOM 0 HB3 LEU A 56 10.096 1.039 -1.012 1.00 6.60 H new ATOM 0 HG LEU A 56 7.496 0.861 -1.147 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.590 -0.036 -3.180 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.080 1.669 -3.315 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.091 0.393 -4.034 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.786 -1.574 -1.698 1.00 8.64 H new ATOM 0 HD22 LEU A 56 9.399 -1.211 -2.356 1.00 8.64 H new ATOM 0 HD23 LEU A 56 9.073 -0.979 -0.622 1.00 8.64 H new ATOM 904 N SER A 57 11.522 3.883 -1.242 1.00 8.92 N ATOM 905 CA SER A 57 12.699 4.477 -0.518 1.00 9.00 C ATOM 906 C SER A 57 12.394 5.770 0.249 1.00 9.44 C ATOM 907 O SER A 57 12.983 6.068 1.289 1.00 10.91 O ATOM 908 CB SER A 57 13.858 4.755 -1.530 1.00 10.32 C ATOM 909 OG SER A 57 15.168 4.835 -0.966 1.00 13.59 O ATOM 0 H SER A 57 11.654 3.837 -2.252 1.00 8.92 H new ATOM 0 HA SER A 57 12.984 3.735 0.228 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.854 3.967 -2.283 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.647 5.691 -2.047 1.00 10.32 H new ATOM 0 HG SER A 57 15.820 5.009 -1.677 1.00 13.59 H new ATOM 915 N ASP A 58 11.399 6.543 -0.245 1.00 9.11 N ATOM 916 CA ASP A 58 11.039 7.789 0.361 1.00 7.91 C ATOM 917 C ASP A 58 10.383 7.597 1.717 1.00 9.12 C ATOM 918 O ASP A 58 10.214 8.562 2.460 1.00 8.61 O ATOM 919 CB ASP A 58 10.041 8.477 -0.590 1.00 8.41 C ATOM 920 CG ASP A 58 10.811 8.771 -1.830 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.931 9.279 -1.734 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.228 8.634 -2.951 1.00 11.70 O ATOM 0 H ASP A 58 10.845 6.300 -1.066 1.00 9.11 H new ATOM 0 HA ASP A 58 11.937 8.386 0.521 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.190 7.830 -0.801 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.644 9.391 -0.148 1.00 8.41 H new ATOM 927 N TYR A 59 9.925 6.366 2.050 1.00 7.97 N ATOM 928 CA TYR A 59 9.303 6.005 3.280 1.00 8.45 C ATOM 929 C TYR A 59 9.990 5.011 4.000 1.00 10.98 C ATOM 930 O TYR A 59 9.460 4.515 4.993 1.00 12.95 O ATOM 931 CB TYR A 59 7.832 5.638 2.935 1.00 7.94 C ATOM 932 CG TYR A 59 6.963 6.797 2.574 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.636 7.822 3.469 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.406 6.846 1.276 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.699 8.753 3.067 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.440 7.795 0.873 1.00 6.52 C ATOM 937 CZ TYR A 59 5.180 8.794 1.792 1.00 6.76 C ATOM 938 OH TYR A 59 4.225 9.718 1.454 1.00 7.63 O ATOM 0 H TYR A 59 9.999 5.576 1.409 1.00 7.97 H new ATOM 0 HA TYR A 59 9.329 6.843 3.977 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.834 4.932 2.105 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.391 5.124 3.789 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.101 7.883 4.442 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.737 6.117 0.551 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.357 9.483 3.786 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.941 7.744 -0.083 1.00 6.52 H new ATOM 0 HH TYR A 59 4.627 10.611 1.433 1.00 7.63 H new ATOM 948 N ASN A 60 11.240 4.623 3.610 1.00 12.38 N ATOM 949 CA ASN A 60 11.927 3.589 4.368 1.00 13.94 C ATOM 950 C ASN A 60 11.306 2.181 4.322 1.00 14.16 C ATOM 951 O ASN A 60 11.366 1.445 5.296 1.00 14.26 O ATOM 952 CB ASN A 60 12.295 3.970 5.855 1.00 19.23 C ATOM 953 CG ASN A 60 13.037 5.304 5.879 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.490 6.273 6.401 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.317 5.375 5.368 1.00 24.09 N ATOM 0 H ASN A 60 11.753 5.001 2.813 1.00 12.38 H new ATOM 0 HA ASN A 60 12.857 3.534 3.802 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.389 4.036 6.458 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.915 3.190 6.297 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.838 6.251 5.417 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.742 4.552 4.941 1.00 24.09 H new ATOM 962 N ILE A 61 10.717 1.828 3.147 1.00 11.08 N ATOM 963 CA ILE A 61 10.150 0.482 3.048 1.00 11.78 C ATOM 964 C ILE A 61 11.217 -0.496 2.586 1.00 13.74 C ATOM 965 O ILE A 61 12.051 -0.218 1.740 1.00 14.60 O ATOM 966 CB ILE A 61 8.856 0.440 2.197 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.852 1.340 3.032 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.298 -1.069 2.120 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.657 1.764 2.181 1.00 11.42 C ATOM 0 H ILE A 61 10.631 2.417 2.319 1.00 11.08 H new ATOM 0 HA ILE A 61 9.829 0.168 4.041 1.00 11.78 H new ATOM 0 HB ILE A 61 9.000 0.781 1.172 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.503 0.788 3.905 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.372 2.224 3.401 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.388 -1.090 1.520 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.050 -1.712 1.662 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.078 -1.427 3.126 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.985 2.380 2.779 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.007 2.337 1.322 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.125 0.878 1.834 1.00 11.42 H new ATOM 981 N GLN A 62 11.164 -1.695 3.177 1.00 13.97 N ATOM 982 CA GLN A 62 12.228 -2.702 3.150 1.00 15.52 C ATOM 983 C GLN A 62 11.675 -4.057 2.688 1.00 13.94 C ATOM 984 O GLN A 62 10.477 -4.210 2.447 1.00 12.15 O ATOM 985 CB GLN A 62 12.742 -2.796 4.579 1.00 19.53 C ATOM 986 CG GLN A 62 14.179 -3.377 4.793 1.00 26.38 C ATOM 987 CD GLN A 62 14.575 -3.453 6.275 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.885 -4.470 6.838 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.672 -2.273 6.903 1.00 32.71 N ATOM 0 H GLN A 62 10.348 -2.001 3.707 1.00 13.97 H new ATOM 0 HA GLN A 62 13.021 -2.429 2.454 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.715 -1.796 5.012 1.00 19.53 H new ATOM 0 HB3 GLN A 62 12.043 -3.409 5.148 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.232 -4.374 4.356 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.900 -2.757 4.260 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.407 -1.415 6.420 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.010 -2.233 7.864 1.00 32.71 H new ATOM 998 N LYS A 63 12.545 -5.055 2.398 1.00 11.73 N ATOM 999 CA LYS A 63 12.074 -6.365 2.080 1.00 11.97 C ATOM 1000 C LYS A 63 11.349 -6.985 3.256 1.00 10.41 C ATOM 1001 O LYS A 63 11.725 -6.850 4.421 1.00 9.59 O ATOM 1002 CB LYS A 63 13.194 -7.237 1.530 1.00 13.73 C ATOM 1003 CG LYS A 63 14.282 -7.587 2.517 1.00 16.98 C ATOM 1004 CD LYS A 63 15.413 -8.466 1.981 1.00 20.19 C ATOM 1005 CE LYS A 63 16.509 -8.742 3.012 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.556 -9.646 2.429 1.00 25.97 N ATOM 0 H LYS A 63 13.559 -4.950 2.386 1.00 11.73 H new ATOM 0 HA LYS A 63 11.338 -6.284 1.280 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.759 -8.162 1.150 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.647 -6.725 0.681 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.715 -6.661 2.894 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.825 -8.094 3.367 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.996 -9.414 1.642 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.857 -7.983 1.110 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.964 -7.804 3.329 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.075 -9.202 3.900 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.294 -9.825 3.139 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.119 -10.547 2.148 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.981 -9.193 1.595 1.00 25.97 H new ATOM 1020 N GLU A 64 10.246 -7.689 2.957 1.00 10.04 N ATOM 1021 CA GLU A 64 9.421 -8.390 3.955 1.00 10.94 C ATOM 1022 C GLU A 64 8.701 -7.557 4.961 1.00 9.74 C ATOM 1023 O GLU A 64 8.429 -7.969 6.091 1.00 9.42 O ATOM 1024 CB GLU A 64 10.097 -9.583 4.605 1.00 18.31 C ATOM 1025 CG GLU A 64 10.589 -10.645 3.574 1.00 24.16 C ATOM 1026 CD GLU A 64 10.908 -11.950 4.237 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.723 -11.964 5.222 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.276 -12.981 3.940 1.00 31.72 O ATOM 0 H GLU A 64 9.897 -7.789 2.004 1.00 10.04 H new ATOM 0 HA GLU A 64 8.627 -8.767 3.310 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.946 -9.236 5.193 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.401 -10.054 5.299 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.822 -10.799 2.815 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.475 -10.271 3.060 1.00 24.16 H new ATOM 1035 N SER A 65 8.362 -6.336 4.501 1.00 6.85 N ATOM 1036 CA SER A 65 7.863 -5.310 5.345 1.00 6.90 C ATOM 1037 C SER A 65 6.384 -5.150 5.149 1.00 4.72 C ATOM 1038 O SER A 65 5.867 -5.184 4.006 1.00 3.91 O ATOM 1039 CB SER A 65 8.609 -3.984 5.133 1.00 7.28 C ATOM 1040 OG SER A 65 8.331 -3.094 6.177 1.00 10.56 O ATOM 0 H SER A 65 8.439 -6.064 3.521 1.00 6.85 H new ATOM 0 HA SER A 65 8.041 -5.606 6.379 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.682 -4.168 5.080 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.314 -3.542 4.182 1.00 7.28 H new ATOM 0 HG SER A 65 8.814 -2.255 6.029 1.00 10.56 H new ATOM 1046 N THR A 66 5.668 -5.084 6.277 1.00 4.48 N ATOM 1047 CA THR A 66 4.266 -5.049 6.186 1.00 3.80 C ATOM 1048 C THR A 66 3.737 -3.656 6.207 1.00 4.60 C ATOM 1049 O THR A 66 3.932 -2.962 7.171 1.00 5.33 O ATOM 1050 CB THR A 66 3.652 -5.874 7.302 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.162 -7.198 7.287 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.144 -5.996 6.977 1.00 3.40 C ATOM 0 H THR A 66 6.053 -5.056 7.221 1.00 4.48 H new ATOM 0 HA THR A 66 3.985 -5.481 5.225 1.00 3.80 H new ATOM 0 HB THR A 66 3.863 -5.404 8.262 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.756 -7.713 8.015 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.651 -6.583 7.752 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.699 -5.002 6.937 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.018 -6.489 6.013 1.00 3.40 H new ATOM 1060 N LEU A 67 2.904 -3.325 5.231 1.00 4.17 N ATOM 1061 CA LEU A 67 2.139 -2.127 5.196 1.00 3.85 C ATOM 1062 C LEU A 67 0.833 -2.422 5.693 1.00 3.80 C ATOM 1063 O LEU A 67 0.380 -3.553 5.601 1.00 5.54 O ATOM 1064 CB LEU A 67 2.110 -1.445 3.821 1.00 7.18 C ATOM 1065 CG LEU A 67 3.445 -1.335 3.050 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.087 -0.764 1.672 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.546 -0.589 3.718 1.00 11.66 C ATOM 0 H LEU A 67 2.750 -3.921 4.417 1.00 4.17 H new ATOM 0 HA LEU A 67 2.622 -1.388 5.835 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.402 -1.986 3.192 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.714 -0.438 3.953 1.00 7.18 H new ATOM 0 HG LEU A 67 3.888 -2.329 2.989 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.993 -0.661 1.074 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.394 -1.438 1.168 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.619 0.213 1.793 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.426 -0.585 3.074 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.229 0.437 3.906 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.791 -1.072 4.664 1.00 11.66 H new ATOM 1079 N HIS A 68 0.121 -1.488 6.302 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.221 -1.848 6.671 1.00 4.17 C ATOM 1081 C HIS A 68 -2.246 -1.137 5.728 1.00 5.32 C ATOM 1082 O HIS A 68 -1.899 -0.119 5.147 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.492 -1.499 8.192 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.511 -2.757 9.069 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.373 -3.265 9.686 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.557 -3.429 9.597 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.788 -4.257 10.589 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -2.122 -4.405 10.528 1.00 16.30 N ATOM 0 H HIS A 68 0.427 -0.543 6.535 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.345 -2.925 6.554 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.722 -0.817 8.551 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.446 -0.979 8.281 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.591 -3.246 9.343 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.131 -4.818 11.237 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -2.697 -5.074 11.040 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.508 -1.618 5.598 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.441 -1.129 4.576 1.00 3.97 C ATOM 1098 C LEU A 69 -5.713 -0.781 5.314 1.00 5.07 C ATOM 1099 O LEU A 69 -6.418 -1.648 5.856 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.622 -2.264 3.569 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.695 -2.019 2.446 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.423 -0.770 1.587 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.833 -3.275 1.603 1.00 9.96 C ATOM 0 H LEU A 69 -3.895 -2.348 6.196 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.103 -0.249 4.029 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.661 -2.457 3.091 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.894 -3.168 4.114 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.644 -1.807 2.938 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.205 -0.668 0.835 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.414 0.115 2.224 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.456 -0.871 1.093 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.576 -3.110 0.823 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.873 -3.513 1.145 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.149 -4.105 2.235 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.030 0.519 5.375 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.346 1.045 5.763 1.00 6.26 C ATOM 1117 C VAL A 70 -8.214 1.520 4.563 1.00 9.22 C ATOM 1118 O VAL A 70 -7.625 1.917 3.601 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.101 2.197 6.852 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.244 1.784 8.057 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.452 3.476 6.333 1.00 8.54 C ATOM 0 H VAL A 70 -5.360 1.254 5.150 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.940 0.239 6.195 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.135 2.382 7.143 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.137 2.631 8.735 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.727 0.959 8.581 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.259 1.468 7.712 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.335 4.183 7.154 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.474 3.243 5.912 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.083 3.917 5.561 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.556 1.425 4.644 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.385 1.505 3.442 1.00 16.06 C ATOM 1133 C LEU A 71 -11.394 2.668 3.552 1.00 18.09 C ATOM 1134 O LEU A 71 -12.266 2.702 4.425 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.062 0.152 3.187 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.094 -0.912 2.731 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.843 -2.211 2.547 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.270 -0.614 1.486 1.00 19.57 C ATOM 0 H LEU A 71 -10.073 1.296 5.513 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.757 1.723 2.578 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.555 -0.180 4.101 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.839 0.277 2.433 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.350 -0.963 3.526 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.151 -2.986 2.217 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.296 -2.507 3.493 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.623 -2.078 1.797 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.618 -1.460 1.270 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.937 -0.445 0.640 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.665 0.277 1.655 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.273 3.625 2.559 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.996 4.881 2.651 1.00 25.83 C ATOM 1152 C ARG A 72 -13.521 4.799 2.720 1.00 27.74 C ATOM 1153 O ARG A 72 -14.171 3.963 2.073 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.547 5.831 1.507 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.861 7.234 1.932 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.216 8.383 1.102 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.609 9.727 1.739 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.520 10.934 1.128 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.162 11.112 -0.123 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.779 11.974 1.848 1.00 35.02 N ATOM 0 H ARG A 72 -10.693 3.523 1.726 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.723 5.279 3.629 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.480 5.719 1.313 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.066 5.586 0.580 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.943 7.362 1.905 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.552 7.351 2.971 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.132 8.275 1.085 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.557 8.340 0.068 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.964 9.709 2.695 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.927 10.308 -0.706 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.119 12.054 -0.512 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.036 11.864 2.829 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.726 12.906 1.436 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.204 5.757 3.375 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.633 5.781 3.505 1.00 30.76 C ATOM 1176 C LEU A 73 -16.041 7.105 2.790 1.00 32.18 C ATOM 1177 O LEU A 73 -15.330 8.140 2.772 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.002 5.808 5.106 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.622 4.579 5.900 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.935 4.836 7.348 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.323 3.236 5.477 1.00 29.11 C ATOM 0 H LEU A 73 -13.745 6.545 3.832 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.148 4.922 3.075 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.512 6.671 5.556 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.076 5.963 5.207 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.561 4.427 5.702 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.668 3.960 7.939 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.364 5.697 7.696 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.000 5.038 7.460 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.972 2.426 6.116 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.403 3.340 5.583 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.080 3.010 4.439 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.290 7.195 2.236 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.813 8.338 1.579 1.00 35.33 C ATOM 1195 C ARG A 74 -18.065 9.518 2.518 1.00 36.22 C ATOM 1196 O ARG A 74 -18.043 10.673 2.133 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.121 8.034 0.788 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.959 7.103 -0.367 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.818 7.319 -1.376 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.850 6.138 -2.268 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.203 6.060 -3.488 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.451 7.036 -3.989 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.074 4.872 -4.079 1.00 41.93 N ATOM 0 H ARG A 74 -17.951 6.418 2.260 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.029 8.621 0.876 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.853 7.611 1.476 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.533 8.974 0.422 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.846 6.098 0.040 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.894 7.116 -0.927 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.962 8.241 -1.940 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.857 7.402 -0.869 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.386 5.326 -1.962 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.326 7.903 -3.466 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.999 6.917 -4.896 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.450 4.036 -3.631 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.599 4.799 -4.979 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.349 9.224 3.761 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.429 10.238 4.841 1.00 36.07 C ATOM 1219 C GLY A 75 -17.073 10.679 5.392 1.00 36.16 C ATOM 1220 O GLY A 75 -17.024 11.533 6.240 1.00 36.26 O ATOM 0 H GLY A 75 -18.537 8.273 4.079 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.956 11.114 4.463 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.026 9.835 5.659 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.953 10.046 4.901 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.618 10.218 5.464 1.00 36.19 C ATOM 1226 C GLY A 76 -13.613 10.721 4.391 1.00 36.20 C ATOM 1227 O GLY A 76 -12.561 10.061 4.132 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.825 11.884 3.872 1.00 0.00 O ATOM 0 H GLY A 76 -15.980 9.409 4.105 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.658 10.929 6.289 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.270 9.271 5.876 1.00 36.19 H new TER 1232 GLY A 76