USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 356 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 7 GLN : amide:sc= -0.714 K(o=-0.71,f=-2.7) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 57:sc= 0.183 USER MOD Single : A 17 SER OG : rot 180:sc= -0.0292 USER MOD Single : A 18 SER OG : rot 16:sc= 1.04 USER MOD Single : A 20 GLN : amide:sc= -0.351 X(o=-0.35,f=-0.35) USER MOD Single : A 27 ASN : amide:sc= -0.499 K(o=-0.5,f=-1.6) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -2.11! USER MOD Single : A 32 ASN : amide:sc= -5.19! C(o=-5.2!,f=-4.3!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 MET CE :methyl 171:sc= -0.598 (180deg=-0.78) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -3.73! C(o=-3.7!,f=-3.9!) USER MOD Single : A 44 THR OG1 : rot -121:sc= -0.982! USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.067 X(o=-0.067,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 5 6.556 -6.843 -1.333 1.00 0.91 N ATOM 2 CA ALA A 5 6.078 -5.507 -1.006 1.00 0.89 C ATOM 3 C ALA A 5 4.726 -5.223 -1.652 1.00 0.67 C ATOM 4 O ALA A 5 3.784 -4.789 -0.989 1.00 0.64 O ATOM 5 CB ALA A 5 7.095 -4.466 -1.449 1.00 1.18 C ATOM 0 HA ALA A 5 5.951 -5.453 0.075 1.00 0.89 H new ATOM 0 HB1 ALA A 5 6.728 -3.470 -1.200 1.00 1.18 H new ATOM 0 HB2 ALA A 5 8.042 -4.642 -0.939 1.00 1.18 H new ATOM 0 HB3 ALA A 5 7.245 -4.539 -2.526 1.00 1.18 H new ATOM 11 N LEU A 6 4.646 -5.471 -2.952 1.00 0.58 N ATOM 12 CA LEU A 6 3.421 -5.246 -3.709 1.00 0.44 C ATOM 13 C LEU A 6 2.324 -6.229 -3.306 1.00 0.32 C ATOM 14 O LEU A 6 1.154 -5.864 -3.221 1.00 0.36 O ATOM 15 CB LEU A 6 3.711 -5.361 -5.207 1.00 0.48 C ATOM 16 CG LEU A 6 3.224 -4.190 -6.071 1.00 0.58 C ATOM 17 CD1 LEU A 6 1.707 -4.119 -6.064 1.00 1.17 C ATOM 18 CD2 LEU A 6 3.828 -2.874 -5.593 1.00 0.93 C ATOM 0 H LEU A 6 5.421 -5.831 -3.509 1.00 0.58 H new ATOM 0 HA LEU A 6 3.063 -4.242 -3.484 1.00 0.44 H new ATOM 0 HB2 LEU A 6 4.787 -5.466 -5.343 1.00 0.48 H new ATOM 0 HB3 LEU A 6 3.252 -6.278 -5.578 1.00 0.48 H new ATOM 0 HG LEU A 6 3.556 -4.361 -7.095 1.00 0.58 H new ATOM 0 HD11 LEU A 6 1.379 -3.283 -6.682 1.00 1.17 H new ATOM 0 HD12 LEU A 6 1.297 -5.047 -6.463 1.00 1.17 H new ATOM 0 HD13 LEU A 6 1.354 -3.976 -5.043 1.00 1.17 H new ATOM 0 HD21 LEU A 6 3.468 -2.059 -6.221 1.00 0.93 H new ATOM 0 HD22 LEU A 6 3.534 -2.693 -4.559 1.00 0.93 H new ATOM 0 HD23 LEU A 6 4.915 -2.928 -5.657 1.00 0.93 H new ATOM 30 N GLN A 7 2.704 -7.481 -3.085 1.00 0.32 N ATOM 31 CA GLN A 7 1.748 -8.522 -2.715 1.00 0.35 C ATOM 32 C GLN A 7 1.235 -8.347 -1.275 1.00 0.28 C ATOM 33 O GLN A 7 0.069 -8.627 -0.990 1.00 0.29 O ATOM 34 CB GLN A 7 2.392 -9.913 -2.941 1.00 0.53 C ATOM 35 CG GLN A 7 2.263 -10.907 -1.787 1.00 1.27 C ATOM 36 CD GLN A 7 0.880 -11.522 -1.692 1.00 1.82 C ATOM 37 OE1 GLN A 7 0.104 -11.196 -0.794 1.00 2.21 O ATOM 38 NE2 GLN A 7 0.566 -12.420 -2.618 1.00 2.62 N ATOM 0 H GLN A 7 3.669 -7.803 -3.155 1.00 0.32 H new ATOM 0 HA GLN A 7 0.870 -8.437 -3.355 1.00 0.35 H new ATOM 0 HB2 GLN A 7 1.945 -10.358 -3.830 1.00 0.53 H new ATOM 0 HB3 GLN A 7 3.451 -9.770 -3.155 1.00 0.53 H new ATOM 0 HG2 GLN A 7 3.000 -11.700 -1.913 1.00 1.27 H new ATOM 0 HG3 GLN A 7 2.496 -10.401 -0.850 1.00 1.27 H new ATOM 0 HE21 GLN A 7 1.240 -12.660 -3.345 1.00 2.62 H new ATOM 0 HE22 GLN A 7 -0.349 -12.869 -2.603 1.00 2.62 H new ATOM 47 N ASP A 8 2.110 -7.918 -0.371 1.00 0.32 N ATOM 48 CA ASP A 8 1.735 -7.750 1.033 1.00 0.36 C ATOM 49 C ASP A 8 0.542 -6.804 1.194 1.00 0.28 C ATOM 50 O ASP A 8 -0.338 -7.041 2.021 1.00 0.31 O ATOM 51 CB ASP A 8 2.934 -7.253 1.857 1.00 0.50 C ATOM 52 CG ASP A 8 3.164 -5.753 1.756 1.00 0.56 C ATOM 53 OD1 ASP A 8 2.245 -4.988 2.104 1.00 0.82 O ATOM 54 OD2 ASP A 8 4.260 -5.345 1.318 1.00 1.00 O ATOM 0 H ASP A 8 3.079 -7.681 -0.582 1.00 0.32 H new ATOM 0 HA ASP A 8 1.431 -8.727 1.410 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.780 -7.519 2.903 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.833 -7.773 1.525 1.00 0.50 H new ATOM 59 N LEU A 9 0.526 -5.729 0.413 1.00 0.23 N ATOM 60 CA LEU A 9 -0.553 -4.749 0.491 1.00 0.20 C ATOM 61 C LEU A 9 -1.911 -5.399 0.248 1.00 0.14 C ATOM 62 O LEU A 9 -2.892 -5.071 0.912 1.00 0.18 O ATOM 63 CB LEU A 9 -0.327 -3.617 -0.520 1.00 0.27 C ATOM 64 CG LEU A 9 -0.688 -3.952 -1.970 1.00 0.25 C ATOM 65 CD1 LEU A 9 -2.164 -3.694 -2.234 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.177 -3.149 -2.930 1.00 0.34 C ATOM 0 H LEU A 9 1.244 -5.514 -0.279 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.548 -4.333 1.498 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -0.912 -2.752 -0.208 1.00 0.27 H new ATOM 0 HB3 LEU A 9 0.722 -3.323 -0.483 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.496 -5.012 -2.135 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.397 -3.939 -3.270 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.766 -4.315 -1.570 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -2.388 -2.643 -2.051 1.00 0.30 H new ATOM 0 HD21 LEU A 9 -0.091 -3.398 -3.957 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.016 -2.084 -2.761 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.227 -3.389 -2.761 1.00 0.34 H new ATOM 78 N LEU A 10 -1.963 -6.318 -0.710 1.00 0.14 N ATOM 79 CA LEU A 10 -3.203 -7.004 -1.044 1.00 0.20 C ATOM 80 C LEU A 10 -3.701 -7.854 0.121 1.00 0.22 C ATOM 81 O LEU A 10 -4.886 -7.837 0.452 1.00 0.26 O ATOM 82 CB LEU A 10 -3.005 -7.886 -2.280 1.00 0.28 C ATOM 83 CG LEU A 10 -2.653 -7.134 -3.565 1.00 0.39 C ATOM 84 CD1 LEU A 10 -1.882 -8.035 -4.517 1.00 1.12 C ATOM 85 CD2 LEU A 10 -3.912 -6.604 -4.233 1.00 1.06 C ATOM 0 H LEU A 10 -1.159 -6.604 -1.269 1.00 0.14 H new ATOM 0 HA LEU A 10 -3.955 -6.244 -1.257 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.214 -8.606 -2.070 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -3.918 -8.457 -2.450 1.00 0.28 H new ATOM 0 HG LEU A 10 -2.018 -6.287 -3.305 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -1.640 -7.483 -5.425 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -0.961 -8.367 -4.038 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -2.491 -8.902 -4.771 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -3.643 -6.072 -5.145 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -4.571 -7.436 -4.479 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -4.425 -5.923 -3.554 1.00 1.06 H new ATOM 97 N ARG A 11 -2.795 -8.614 0.724 1.00 0.25 N ATOM 98 CA ARG A 11 -3.149 -9.490 1.835 1.00 0.33 C ATOM 99 C ARG A 11 -3.508 -8.714 3.106 1.00 0.32 C ATOM 100 O ARG A 11 -4.419 -9.104 3.836 1.00 0.40 O ATOM 101 CB ARG A 11 -2.009 -10.487 2.108 1.00 0.41 C ATOM 102 CG ARG A 11 -0.935 -9.982 3.067 1.00 1.44 C ATOM 103 CD ARG A 11 0.434 -10.550 2.729 1.00 1.98 C ATOM 104 NE ARG A 11 0.706 -11.785 3.461 1.00 2.82 N ATOM 105 CZ ARG A 11 1.930 -12.235 3.727 1.00 3.50 C ATOM 106 NH1 ARG A 11 2.996 -11.559 3.320 1.00 3.77 N ATOM 107 NH2 ARG A 11 2.088 -13.366 4.402 1.00 4.28 N ATOM 0 H ARG A 11 -1.809 -8.642 0.463 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.044 -10.039 1.542 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -2.436 -11.404 2.513 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -1.537 -10.747 1.160 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -0.897 -8.893 3.029 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -1.201 -10.256 4.088 1.00 1.44 H new ATOM 0 HD2 ARG A 11 0.493 -10.742 1.658 1.00 1.98 H new ATOM 0 HD3 ARG A 11 1.201 -9.812 2.963 1.00 1.98 H new ATOM 0 HE ARG A 11 -0.089 -12.335 3.787 1.00 2.82 H new ATOM 0 HH11 ARG A 11 2.880 -10.689 2.800 1.00 3.77 H new ATOM 0 HH12 ARG A 11 3.931 -11.909 3.527 1.00 3.77 H new ATOM 0 HH21 ARG A 11 1.272 -13.890 4.717 1.00 4.28 H new ATOM 0 HH22 ARG A 11 3.026 -13.711 4.606 1.00 4.28 H new ATOM 121 N THR A 12 -2.776 -7.639 3.392 1.00 0.26 N ATOM 122 CA THR A 12 -3.028 -6.861 4.605 1.00 0.29 C ATOM 123 C THR A 12 -4.223 -5.925 4.479 1.00 0.24 C ATOM 124 O THR A 12 -5.081 -5.883 5.360 1.00 0.28 O ATOM 125 CB THR A 12 -1.791 -6.038 5.016 1.00 0.34 C ATOM 126 OG1 THR A 12 -1.974 -5.508 6.335 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.542 -4.895 4.040 1.00 0.30 C ATOM 0 H THR A 12 -2.014 -7.290 2.810 1.00 0.26 H new ATOM 0 HA THR A 12 -3.255 -7.597 5.376 1.00 0.29 H new ATOM 0 HB THR A 12 -0.925 -6.700 5.001 1.00 0.34 H new ATOM 0 HG1 THR A 12 -1.184 -4.987 6.591 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.663 -4.332 4.355 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.375 -5.299 3.042 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.409 -4.235 4.024 1.00 0.30 H new ATOM 135 N LEU A 13 -4.271 -5.170 3.396 1.00 0.17 N ATOM 136 CA LEU A 13 -5.359 -4.232 3.180 1.00 0.17 C ATOM 137 C LEU A 13 -6.640 -4.968 2.801 1.00 0.22 C ATOM 138 O LEU A 13 -7.706 -4.674 3.334 1.00 0.24 O ATOM 139 CB LEU A 13 -4.951 -3.230 2.105 1.00 0.18 C ATOM 140 CG LEU A 13 -3.824 -2.279 2.523 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.580 -2.521 1.690 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.260 -0.827 2.410 1.00 0.24 C ATOM 0 H LEU A 13 -3.571 -5.187 2.654 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.562 -3.691 4.104 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.638 -3.777 1.216 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.824 -2.640 1.825 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.589 -2.483 3.568 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.793 -1.835 2.004 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.243 -3.548 1.829 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.809 -2.354 0.637 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.440 -0.176 2.713 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.534 -0.609 1.378 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -5.119 -0.654 3.058 1.00 0.24 H new ATOM 154 N LYS A 14 -6.511 -5.944 1.904 1.00 0.27 N ATOM 155 CA LYS A 14 -7.644 -6.758 1.460 1.00 0.37 C ATOM 156 C LYS A 14 -8.825 -5.892 1.005 1.00 0.56 C ATOM 157 O LYS A 14 -9.006 -5.659 -0.191 1.00 1.58 O ATOM 158 CB LYS A 14 -8.063 -7.717 2.581 1.00 0.44 C ATOM 159 CG LYS A 14 -6.924 -8.585 3.082 1.00 0.66 C ATOM 160 CD LYS A 14 -7.433 -9.823 3.799 1.00 1.50 C ATOM 161 CE LYS A 14 -6.603 -11.045 3.444 1.00 1.77 C ATOM 162 NZ LYS A 14 -7.395 -12.053 2.689 1.00 2.37 N ATOM 0 H LYS A 14 -5.624 -6.193 1.466 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.328 -7.340 0.594 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -8.464 -7.139 3.414 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -8.868 -8.358 2.220 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -6.297 -8.883 2.242 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -6.296 -8.006 3.758 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -7.403 -9.660 4.876 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -8.475 -9.998 3.532 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -5.743 -10.739 2.849 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -6.215 -11.498 4.356 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -6.793 -12.871 2.466 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -8.202 -12.364 3.267 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -7.745 -11.629 1.806 1.00 2.37 H new ATOM 176 N SER A 15 -9.614 -5.412 1.960 1.00 0.67 N ATOM 177 CA SER A 15 -10.762 -4.566 1.666 1.00 0.60 C ATOM 178 C SER A 15 -10.941 -3.530 2.773 1.00 0.50 C ATOM 179 O SER A 15 -11.913 -3.573 3.527 1.00 0.60 O ATOM 180 CB SER A 15 -12.031 -5.409 1.523 1.00 0.75 C ATOM 181 OG SER A 15 -12.213 -6.252 2.647 1.00 1.60 O ATOM 0 H SER A 15 -9.476 -5.598 2.953 1.00 0.67 H new ATOM 0 HA SER A 15 -10.583 -4.052 0.721 1.00 0.60 H new ATOM 0 HB2 SER A 15 -12.895 -4.754 1.412 1.00 0.75 H new ATOM 0 HB3 SER A 15 -11.970 -6.013 0.618 1.00 0.75 H new ATOM 0 HG SER A 15 -12.239 -5.709 3.462 1.00 1.60 H new ATOM 187 N PRO A 16 -9.990 -2.585 2.887 1.00 0.41 N ATOM 188 CA PRO A 16 -10.025 -1.538 3.902 1.00 0.50 C ATOM 189 C PRO A 16 -10.895 -0.359 3.480 1.00 0.68 C ATOM 190 O PRO A 16 -10.468 0.498 2.706 1.00 1.49 O ATOM 191 CB PRO A 16 -8.553 -1.107 4.032 1.00 0.55 C ATOM 192 CG PRO A 16 -7.798 -1.815 2.947 1.00 0.35 C ATOM 193 CD PRO A 16 -8.806 -2.460 2.037 1.00 0.37 C ATOM 0 HA PRO A 16 -10.457 -1.892 4.838 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -8.456 -0.026 3.929 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -8.158 -1.370 5.013 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -7.176 -1.112 2.392 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -7.131 -2.565 3.372 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -9.004 -1.848 1.157 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.463 -3.431 1.679 1.00 0.37 H new ATOM 201 N SER A 17 -12.123 -0.326 3.990 1.00 0.65 N ATOM 202 CA SER A 17 -13.062 0.742 3.663 1.00 0.73 C ATOM 203 C SER A 17 -13.524 0.626 2.215 1.00 0.74 C ATOM 204 O SER A 17 -12.708 0.490 1.303 1.00 1.56 O ATOM 205 CB SER A 17 -12.419 2.110 3.899 1.00 1.06 C ATOM 206 OG SER A 17 -11.606 2.099 5.060 1.00 1.81 O ATOM 0 H SER A 17 -12.491 -1.028 4.632 1.00 0.65 H new ATOM 0 HA SER A 17 -13.930 0.644 4.315 1.00 0.73 H new ATOM 0 HB2 SER A 17 -11.818 2.387 3.033 1.00 1.06 H new ATOM 0 HB3 SER A 17 -13.196 2.867 4.003 1.00 1.06 H new ATOM 0 HG SER A 17 -11.206 2.984 5.187 1.00 1.81 H new ATOM 212 N SER A 18 -14.837 0.678 2.009 1.00 1.14 N ATOM 213 CA SER A 18 -15.405 0.577 0.668 1.00 1.24 C ATOM 214 C SER A 18 -14.686 1.514 -0.303 1.00 1.39 C ATOM 215 O SER A 18 -14.904 2.725 -0.278 1.00 2.21 O ATOM 216 CB SER A 18 -16.898 0.907 0.696 1.00 1.59 C ATOM 217 OG SER A 18 -17.113 2.279 0.977 1.00 2.31 O ATOM 0 H SER A 18 -15.527 0.789 2.752 1.00 1.14 H new ATOM 0 HA SER A 18 -15.271 -0.448 0.323 1.00 1.24 H new ATOM 0 HB2 SER A 18 -17.347 0.655 -0.265 1.00 1.59 H new ATOM 0 HB3 SER A 18 -17.394 0.296 1.450 1.00 1.59 H new ATOM 0 HG SER A 18 -16.279 2.776 0.839 1.00 2.31 H new ATOM 223 N PRO A 19 -13.816 0.969 -1.172 1.00 1.09 N ATOM 224 CA PRO A 19 -13.070 1.773 -2.145 1.00 1.52 C ATOM 225 C PRO A 19 -13.991 2.458 -3.149 1.00 1.91 C ATOM 226 O PRO A 19 -14.855 1.823 -3.751 1.00 2.33 O ATOM 227 CB PRO A 19 -12.166 0.757 -2.849 1.00 1.58 C ATOM 228 CG PRO A 19 -12.809 -0.565 -2.612 1.00 1.52 C ATOM 229 CD PRO A 19 -13.489 -0.463 -1.276 1.00 1.31 C ATOM 0 HA PRO A 19 -12.517 2.580 -1.664 1.00 1.52 H new ATOM 0 HB2 PRO A 19 -12.087 0.972 -3.915 1.00 1.58 H new ATOM 0 HB3 PRO A 19 -11.155 0.782 -2.443 1.00 1.58 H new ATOM 0 HG2 PRO A 19 -13.527 -0.796 -3.399 1.00 1.52 H new ATOM 0 HG3 PRO A 19 -12.068 -1.365 -2.612 1.00 1.52 H new ATOM 0 HD2 PRO A 19 -14.383 -1.084 -1.231 1.00 1.31 H new ATOM 0 HD3 PRO A 19 -12.835 -0.786 -0.466 1.00 1.31 H new ATOM 237 N GLN A 20 -13.799 3.762 -3.315 1.00 2.54 N ATOM 238 CA GLN A 20 -14.608 4.555 -4.238 1.00 3.32 C ATOM 239 C GLN A 20 -14.791 3.849 -5.579 1.00 3.44 C ATOM 240 O GLN A 20 -15.905 3.767 -6.099 1.00 3.98 O ATOM 241 CB GLN A 20 -13.964 5.923 -4.457 1.00 4.23 C ATOM 242 CG GLN A 20 -14.445 6.985 -3.482 1.00 4.63 C ATOM 243 CD GLN A 20 -15.952 7.146 -3.495 1.00 5.23 C ATOM 244 OE1 GLN A 20 -16.615 6.993 -2.469 1.00 5.56 O ATOM 245 NE2 GLN A 20 -16.503 7.457 -4.663 1.00 5.77 N ATOM 0 H GLN A 20 -13.086 4.297 -2.819 1.00 2.54 H new ATOM 0 HA GLN A 20 -15.593 4.681 -3.789 1.00 3.32 H new ATOM 0 HB2 GLN A 20 -12.882 5.824 -4.369 1.00 4.23 H new ATOM 0 HB3 GLN A 20 -14.172 6.255 -5.474 1.00 4.23 H new ATOM 0 HG2 GLN A 20 -14.120 6.723 -2.475 1.00 4.63 H new ATOM 0 HG3 GLN A 20 -13.979 7.939 -3.730 1.00 4.63 H new ATOM 0 HE21 GLN A 20 -15.916 7.575 -5.489 1.00 5.77 H new ATOM 0 HE22 GLN A 20 -17.513 7.578 -4.734 1.00 5.77 H new ATOM 254 N VAL A 25 -6.368 -0.116 -1.338 1.00 0.26 N ATOM 255 CA VAL A 25 -5.067 -0.116 -0.686 1.00 0.18 C ATOM 256 C VAL A 25 -4.565 1.306 -0.440 1.00 0.15 C ATOM 257 O VAL A 25 -3.924 1.584 0.573 1.00 0.18 O ATOM 258 CB VAL A 25 -4.021 -0.914 -1.508 1.00 0.19 C ATOM 259 CG1 VAL A 25 -4.131 -0.581 -2.987 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.598 -0.663 -1.012 1.00 0.23 C ATOM 0 HA VAL A 25 -5.195 -0.607 0.278 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.239 -1.973 -1.368 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.388 -1.152 -3.545 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -5.128 -0.837 -3.344 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -3.955 0.485 -3.134 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.896 -1.240 -1.614 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.364 0.398 -1.099 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.517 -0.968 0.031 1.00 0.23 H new ATOM 270 N LEU A 26 -4.844 2.191 -1.382 1.00 0.15 N ATOM 271 CA LEU A 26 -4.407 3.575 -1.287 1.00 0.15 C ATOM 272 C LEU A 26 -5.098 4.315 -0.147 1.00 0.15 C ATOM 273 O LEU A 26 -4.567 5.297 0.372 1.00 0.14 O ATOM 274 CB LEU A 26 -4.647 4.299 -2.608 1.00 0.21 C ATOM 275 CG LEU A 26 -3.597 4.034 -3.689 1.00 0.39 C ATOM 276 CD1 LEU A 26 -3.756 2.631 -4.254 1.00 1.01 C ATOM 277 CD2 LEU A 26 -3.701 5.070 -4.797 1.00 1.02 C ATOM 0 H LEU A 26 -5.374 1.975 -2.226 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.339 3.565 -1.072 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.624 4.008 -2.993 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.687 5.371 -2.416 1.00 0.21 H new ATOM 0 HG LEU A 26 -2.609 4.112 -3.236 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -3.001 2.460 -5.021 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -3.633 1.901 -3.454 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -4.749 2.525 -4.692 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -2.947 4.866 -5.557 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -4.692 5.023 -5.247 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -3.538 6.065 -4.382 1.00 1.02 H new ATOM 289 N ASN A 27 -6.289 3.864 0.229 1.00 0.17 N ATOM 290 CA ASN A 27 -7.034 4.525 1.292 1.00 0.19 C ATOM 291 C ASN A 27 -6.191 4.641 2.558 1.00 0.17 C ATOM 292 O ASN A 27 -6.069 5.725 3.125 1.00 0.18 O ATOM 293 CB ASN A 27 -8.323 3.760 1.593 1.00 0.24 C ATOM 294 CG ASN A 27 -9.295 3.787 0.430 1.00 1.17 C ATOM 295 OD1 ASN A 27 -8.990 4.322 -0.636 1.00 2.09 O ATOM 296 ND2 ASN A 27 -10.472 3.209 0.631 1.00 1.79 N ATOM 0 H ASN A 27 -6.754 3.054 -0.181 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.287 5.529 0.952 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.080 2.726 1.836 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -8.801 4.191 2.473 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -11.168 3.196 -0.115 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -10.681 2.778 1.531 1.00 1.79 H new ATOM 303 N ILE A 28 -5.583 3.539 2.990 1.00 0.16 N ATOM 304 CA ILE A 28 -4.731 3.583 4.173 1.00 0.17 C ATOM 305 C ILE A 28 -3.456 4.347 3.866 1.00 0.14 C ATOM 306 O ILE A 28 -2.929 5.075 4.709 1.00 0.17 O ATOM 307 CB ILE A 28 -4.380 2.187 4.725 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.532 1.204 4.480 1.00 0.19 C ATOM 309 CG2 ILE A 28 -4.062 2.287 6.212 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.419 -0.091 5.264 1.00 0.22 C ATOM 0 H ILE A 28 -5.662 2.623 2.549 1.00 0.16 H new ATOM 0 HA ILE A 28 -5.303 4.094 4.948 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.501 1.810 4.202 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.472 1.691 4.738 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.575 0.970 3.416 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.814 1.298 6.598 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -3.214 2.957 6.359 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.929 2.678 6.744 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -6.271 -0.731 5.035 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.497 -0.603 4.990 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -5.408 0.130 6.331 1.00 0.22 H new ATOM 322 N LEU A 29 -2.968 4.176 2.642 1.00 0.12 N ATOM 323 CA LEU A 29 -1.757 4.846 2.198 1.00 0.11 C ATOM 324 C LEU A 29 -1.874 6.348 2.400 1.00 0.12 C ATOM 325 O LEU A 29 -0.894 7.015 2.733 1.00 0.14 O ATOM 326 CB LEU A 29 -1.475 4.539 0.724 1.00 0.14 C ATOM 327 CG LEU A 29 -0.909 3.140 0.398 1.00 0.18 C ATOM 328 CD1 LEU A 29 0.117 3.235 -0.716 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.271 2.475 1.609 1.00 0.21 C ATOM 0 H LEU A 29 -3.397 3.575 1.938 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.927 4.472 2.797 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.403 4.668 0.167 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.773 5.285 0.350 1.00 0.14 H new ATOM 0 HG LEU A 29 -1.752 2.525 0.082 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.508 2.242 -0.936 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.353 3.646 -1.609 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.934 3.886 -0.404 1.00 0.22 H new ATOM 0 HD21 LEU A 29 0.111 1.494 1.326 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.550 3.093 1.973 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -1.016 2.361 2.396 1.00 0.21 H new ATOM 341 N LYS A 30 -3.080 6.882 2.206 1.00 0.14 N ATOM 342 CA LYS A 30 -3.301 8.310 2.378 1.00 0.19 C ATOM 343 C LYS A 30 -2.798 8.742 3.752 1.00 0.19 C ATOM 344 O LYS A 30 -2.341 9.872 3.932 1.00 0.23 O ATOM 345 CB LYS A 30 -4.788 8.652 2.209 1.00 0.23 C ATOM 346 CG LYS A 30 -5.641 8.341 3.429 1.00 0.25 C ATOM 347 CD LYS A 30 -5.769 9.552 4.339 1.00 0.38 C ATOM 348 CE LYS A 30 -7.224 9.928 4.563 1.00 0.94 C ATOM 349 NZ LYS A 30 -7.769 9.314 5.804 1.00 1.37 N ATOM 0 H LYS A 30 -3.907 6.351 1.933 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.746 8.852 1.612 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -4.881 9.713 1.975 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.181 8.101 1.354 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.632 8.018 3.109 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.199 7.513 3.983 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -5.295 9.340 5.297 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -5.237 10.396 3.900 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -7.314 11.013 4.624 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -7.818 9.607 3.707 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -8.764 9.594 5.922 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -7.707 8.278 5.735 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -7.218 9.640 6.624 1.00 1.37 H new ATOM 363 N SER A 31 -2.847 7.815 4.707 1.00 0.19 N ATOM 364 CA SER A 31 -2.356 8.082 6.049 1.00 0.23 C ATOM 365 C SER A 31 -0.846 8.267 5.983 1.00 0.19 C ATOM 366 O SER A 31 -0.323 9.306 6.388 1.00 0.25 O ATOM 367 CB SER A 31 -2.722 6.935 6.995 1.00 0.29 C ATOM 368 OG SER A 31 -2.279 7.200 8.315 1.00 1.26 O ATOM 0 H SER A 31 -3.222 6.876 4.573 1.00 0.19 H new ATOM 0 HA SER A 31 -2.819 8.988 6.439 1.00 0.23 H new ATOM 0 HB2 SER A 31 -3.802 6.789 6.993 1.00 0.29 H new ATOM 0 HB3 SER A 31 -2.274 6.008 6.637 1.00 0.29 H new ATOM 0 HG SER A 31 -2.527 6.453 8.899 1.00 1.26 H new ATOM 374 N ASN A 32 -0.164 7.255 5.418 1.00 0.18 N ATOM 375 CA ASN A 32 1.296 7.269 5.207 1.00 0.25 C ATOM 376 C ASN A 32 2.153 6.587 6.295 1.00 0.20 C ATOM 377 O ASN A 32 3.341 6.364 6.053 1.00 0.20 O ATOM 378 CB ASN A 32 1.817 8.699 4.999 1.00 0.39 C ATOM 379 CG ASN A 32 0.955 9.501 4.042 1.00 1.28 C ATOM 380 OD1 ASN A 32 0.514 8.995 3.011 1.00 2.23 O ATOM 381 ND2 ASN A 32 0.707 10.761 4.382 1.00 1.61 N ATOM 0 H ASN A 32 -0.612 6.399 5.093 1.00 0.18 H new ATOM 0 HA ASN A 32 1.416 6.664 4.308 1.00 0.25 H new ATOM 0 HB2 ASN A 32 1.858 9.210 5.961 1.00 0.39 H new ATOM 0 HB3 ASN A 32 2.837 8.658 4.616 1.00 0.39 H new ATOM 0 HD21 ASN A 32 0.131 11.348 3.779 1.00 1.61 H new ATOM 0 HD22 ASN A 32 1.093 11.141 5.246 1.00 1.61 H new ATOM 388 N PRO A 33 1.648 6.284 7.508 1.00 0.20 N ATOM 389 CA PRO A 33 2.506 5.691 8.544 1.00 0.21 C ATOM 390 C PRO A 33 2.847 4.203 8.396 1.00 0.17 C ATOM 391 O PRO A 33 4.021 3.833 8.405 1.00 0.21 O ATOM 392 CB PRO A 33 1.679 5.887 9.816 1.00 0.26 C ATOM 393 CG PRO A 33 0.264 5.873 9.349 1.00 0.27 C ATOM 394 CD PRO A 33 0.278 6.526 7.997 1.00 0.25 C ATOM 0 HA PRO A 33 3.486 6.168 8.511 1.00 0.21 H new ATOM 0 HB2 PRO A 33 1.866 5.092 10.537 1.00 0.26 H new ATOM 0 HB3 PRO A 33 1.925 6.828 10.308 1.00 0.26 H new ATOM 0 HG2 PRO A 33 -0.119 4.854 9.288 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.382 6.415 10.039 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.468 6.089 7.333 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.059 7.592 8.064 1.00 0.25 H new ATOM 402 N GLN A 34 1.834 3.344 8.333 1.00 0.16 N ATOM 403 CA GLN A 34 2.084 1.896 8.275 1.00 0.19 C ATOM 404 C GLN A 34 2.374 1.324 6.888 1.00 0.18 C ATOM 405 O GLN A 34 3.450 0.783 6.638 1.00 0.22 O ATOM 406 CB GLN A 34 0.897 1.112 8.885 1.00 0.26 C ATOM 407 CG GLN A 34 -0.369 1.925 9.128 1.00 0.25 C ATOM 408 CD GLN A 34 -1.435 1.141 9.867 1.00 0.39 C ATOM 409 OE1 GLN A 34 -1.457 1.109 11.097 1.00 0.87 O ATOM 410 NE2 GLN A 34 -2.326 0.502 9.118 1.00 1.35 N ATOM 0 H GLN A 34 0.850 3.611 8.321 1.00 0.16 H new ATOM 0 HA GLN A 34 2.998 1.769 8.855 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.653 0.282 8.222 1.00 0.26 H new ATOM 0 HB3 GLN A 34 1.218 0.680 9.833 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.118 2.818 9.701 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -0.769 2.262 8.171 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -2.270 0.556 8.101 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -3.067 -0.043 9.560 1.00 1.35 H new ATOM 419 N LEU A 35 1.381 1.398 6.014 1.00 0.17 N ATOM 420 CA LEU A 35 1.486 0.839 4.677 1.00 0.20 C ATOM 421 C LEU A 35 2.348 1.647 3.729 1.00 0.17 C ATOM 422 O LEU A 35 3.270 1.117 3.111 1.00 0.20 O ATOM 423 CB LEU A 35 0.091 0.629 4.127 1.00 0.26 C ATOM 424 CG LEU A 35 -0.735 -0.342 4.965 1.00 0.37 C ATOM 425 CD1 LEU A 35 -2.044 0.291 5.393 1.00 0.83 C ATOM 426 CD2 LEU A 35 -0.977 -1.631 4.201 1.00 0.91 C ATOM 0 H LEU A 35 0.485 1.845 6.211 1.00 0.17 H new ATOM 0 HA LEU A 35 2.006 -0.115 4.761 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.424 1.589 4.078 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.161 0.253 3.106 1.00 0.26 H new ATOM 0 HG LEU A 35 -0.171 -0.582 5.867 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.615 -0.421 5.989 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -1.840 1.181 5.988 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -2.620 0.569 4.510 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -1.568 -2.312 4.814 1.00 0.91 H new ATOM 0 HD22 LEU A 35 -1.516 -1.412 3.279 1.00 0.91 H new ATOM 0 HD23 LEU A 35 -0.021 -2.096 3.960 1.00 0.91 H new ATOM 438 N MET A 36 2.035 2.924 3.599 1.00 0.14 N ATOM 439 CA MET A 36 2.782 3.779 2.702 1.00 0.16 C ATOM 440 C MET A 36 4.232 3.834 3.124 1.00 0.16 C ATOM 441 O MET A 36 5.125 3.995 2.310 1.00 0.21 O ATOM 442 CB MET A 36 2.190 5.182 2.653 1.00 0.20 C ATOM 443 CG MET A 36 2.055 5.734 1.244 1.00 0.48 C ATOM 444 SD MET A 36 2.147 7.533 1.190 1.00 1.10 S ATOM 445 CE MET A 36 2.748 7.784 -0.477 1.00 0.65 C ATOM 0 H MET A 36 1.276 3.386 4.099 1.00 0.14 H new ATOM 0 HA MET A 36 2.719 3.355 1.700 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.208 5.170 3.126 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.818 5.853 3.239 1.00 0.20 H new ATOM 0 HG2 MET A 36 2.842 5.315 0.617 1.00 0.48 H new ATOM 0 HG3 MET A 36 1.104 5.410 0.821 1.00 0.48 H new ATOM 0 HE1 MET A 36 2.707 8.845 -0.723 1.00 0.65 H new ATOM 0 HE2 MET A 36 3.778 7.434 -0.549 1.00 0.65 H new ATOM 0 HE3 MET A 36 2.125 7.226 -1.176 1.00 0.65 H new ATOM 455 N ALA A 37 4.479 3.718 4.406 1.00 0.17 N ATOM 456 CA ALA A 37 5.846 3.764 4.870 1.00 0.23 C ATOM 457 C ALA A 37 6.626 2.506 4.478 1.00 0.23 C ATOM 458 O ALA A 37 7.715 2.594 3.910 1.00 0.26 O ATOM 459 CB ALA A 37 5.883 3.960 6.377 1.00 0.28 C ATOM 0 H ALA A 37 3.773 3.594 5.131 1.00 0.17 H new ATOM 0 HA ALA A 37 6.329 4.612 4.385 1.00 0.23 H new ATOM 0 HB1 ALA A 37 6.919 3.993 6.714 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.388 4.896 6.634 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.369 3.132 6.864 1.00 0.28 H new ATOM 465 N ALA A 38 6.096 1.338 4.843 1.00 0.24 N ATOM 466 CA ALA A 38 6.786 0.073 4.587 1.00 0.28 C ATOM 467 C ALA A 38 6.734 -0.509 3.160 1.00 0.26 C ATOM 468 O ALA A 38 7.781 -0.849 2.613 1.00 0.28 O ATOM 469 CB ALA A 38 6.286 -0.975 5.569 1.00 0.34 C ATOM 0 H ALA A 38 5.196 1.241 5.314 1.00 0.24 H new ATOM 0 HA ALA A 38 7.837 0.328 4.719 1.00 0.28 H new ATOM 0 HB1 ALA A 38 6.796 -1.920 5.384 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.491 -0.646 6.588 1.00 0.34 H new ATOM 0 HB3 ALA A 38 5.212 -1.111 5.440 1.00 0.34 H new ATOM 475 N PHE A 39 5.537 -0.731 2.593 1.00 0.24 N ATOM 476 CA PHE A 39 5.460 -1.408 1.283 1.00 0.26 C ATOM 477 C PHE A 39 5.824 -0.582 0.045 1.00 0.23 C ATOM 478 O PHE A 39 6.580 -1.064 -0.798 1.00 0.28 O ATOM 479 CB PHE A 39 4.128 -2.158 1.088 1.00 0.28 C ATOM 480 CG PHE A 39 2.944 -1.382 0.575 1.00 0.25 C ATOM 481 CD1 PHE A 39 3.004 -0.753 -0.660 1.00 0.25 C ATOM 482 CD2 PHE A 39 1.805 -1.213 1.349 1.00 0.26 C ATOM 483 CE1 PHE A 39 1.948 0.013 -1.116 1.00 0.27 C ATOM 484 CE2 PHE A 39 0.750 -0.441 0.897 1.00 0.26 C ATOM 485 CZ PHE A 39 0.697 -0.068 -0.406 1.00 0.23 C ATOM 0 H PHE A 39 4.640 -0.465 2.999 1.00 0.24 H new ATOM 0 HA PHE A 39 6.273 -2.131 1.350 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.308 -2.984 0.400 1.00 0.28 H new ATOM 0 HB3 PHE A 39 3.849 -2.596 2.046 1.00 0.28 H new ATOM 0 HD1 PHE A 39 3.887 -0.863 -1.273 1.00 0.25 H new ATOM 0 HD2 PHE A 39 1.741 -1.690 2.316 1.00 0.26 H new ATOM 0 HE1 PHE A 39 2.057 0.653 -1.979 1.00 0.27 H new ATOM 0 HE2 PHE A 39 -0.029 -0.136 1.580 1.00 0.26 H new ATOM 0 HZ PHE A 39 -0.242 0.158 -0.890 1.00 0.23 H new ATOM 495 N ILE A 40 5.274 0.616 -0.122 1.00 0.21 N ATOM 496 CA ILE A 40 5.569 1.384 -1.336 1.00 0.23 C ATOM 497 C ILE A 40 7.054 1.714 -1.486 1.00 0.28 C ATOM 498 O ILE A 40 7.602 1.646 -2.581 1.00 0.38 O ATOM 499 CB ILE A 40 4.745 2.684 -1.450 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.909 3.543 -0.213 1.00 0.17 C ATOM 501 CG2 ILE A 40 3.282 2.359 -1.665 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.433 4.930 -0.496 1.00 0.26 C ATOM 0 H ILE A 40 4.643 1.068 0.539 1.00 0.21 H new ATOM 0 HA ILE A 40 5.276 0.721 -2.150 1.00 0.23 H new ATOM 0 HB ILE A 40 5.116 3.245 -2.307 1.00 0.22 H new ATOM 0 HG12 ILE A 40 3.946 3.625 0.291 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.588 3.043 0.477 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.711 3.284 -1.744 1.00 0.29 H new ATOM 0 HG22 ILE A 40 3.168 1.783 -2.584 1.00 0.29 H new ATOM 0 HG23 ILE A 40 2.911 1.775 -0.823 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.523 5.483 0.439 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.411 4.859 -0.971 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.744 5.451 -1.161 1.00 0.26 H new ATOM 514 N LYS A 41 7.704 2.100 -0.406 1.00 0.28 N ATOM 515 CA LYS A 41 9.109 2.460 -0.474 1.00 0.38 C ATOM 516 C LYS A 41 10.040 1.261 -0.616 1.00 0.43 C ATOM 517 O LYS A 41 11.161 1.405 -1.101 1.00 0.51 O ATOM 518 CB LYS A 41 9.490 3.296 0.736 1.00 0.50 C ATOM 519 CG LYS A 41 9.461 4.766 0.413 1.00 0.79 C ATOM 520 CD LYS A 41 8.839 5.584 1.522 1.00 0.72 C ATOM 521 CE LYS A 41 9.523 5.331 2.856 1.00 1.38 C ATOM 522 NZ LYS A 41 9.937 6.599 3.518 1.00 1.63 N ATOM 0 H LYS A 41 7.288 2.173 0.522 1.00 0.28 H new ATOM 0 HA LYS A 41 9.238 3.047 -1.383 1.00 0.38 H new ATOM 0 HB2 LYS A 41 8.803 3.088 1.556 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.487 3.015 1.076 1.00 0.50 H new ATOM 0 HG2 LYS A 41 10.477 5.116 0.232 1.00 0.79 H new ATOM 0 HG3 LYS A 41 8.901 4.922 -0.509 1.00 0.79 H new ATOM 0 HD2 LYS A 41 8.905 6.643 1.274 1.00 0.72 H new ATOM 0 HD3 LYS A 41 7.780 5.341 1.604 1.00 0.72 H new ATOM 0 HE2 LYS A 41 8.847 4.783 3.512 1.00 1.38 H new ATOM 0 HE3 LYS A 41 10.398 4.700 2.701 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 10.399 6.383 4.424 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 10.602 7.110 2.903 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 9.099 7.191 3.689 1.00 1.63 H new ATOM 536 N GLN A 42 9.607 0.091 -0.170 1.00 0.48 N ATOM 537 CA GLN A 42 10.462 -1.090 -0.241 1.00 0.63 C ATOM 538 C GLN A 42 10.398 -1.805 -1.594 1.00 0.75 C ATOM 539 O GLN A 42 11.090 -2.803 -1.792 1.00 1.09 O ATOM 540 CB GLN A 42 10.130 -2.062 0.893 1.00 0.75 C ATOM 541 CG GLN A 42 8.884 -2.901 0.657 1.00 1.25 C ATOM 542 CD GLN A 42 9.098 -4.366 0.978 1.00 1.64 C ATOM 543 OE1 GLN A 42 9.787 -5.080 0.251 1.00 1.99 O ATOM 544 NE2 GLN A 42 8.505 -4.819 2.076 1.00 2.29 N ATOM 0 H GLN A 42 8.686 -0.068 0.238 1.00 0.48 H new ATOM 0 HA GLN A 42 11.486 -0.735 -0.128 1.00 0.63 H new ATOM 0 HB2 GLN A 42 10.979 -2.729 1.044 1.00 0.75 H new ATOM 0 HB3 GLN A 42 10.002 -1.495 1.815 1.00 0.75 H new ATOM 0 HG2 GLN A 42 8.069 -2.514 1.269 1.00 1.25 H new ATOM 0 HG3 GLN A 42 8.576 -2.802 -0.384 1.00 1.25 H new ATOM 0 HE21 GLN A 42 7.943 -4.189 2.649 1.00 2.29 H new ATOM 0 HE22 GLN A 42 8.612 -5.797 2.347 1.00 2.29 H new ATOM 553 N ARG A 43 9.590 -1.312 -2.535 1.00 0.64 N ATOM 554 CA ARG A 43 9.513 -1.963 -3.843 1.00 0.84 C ATOM 555 C ARG A 43 10.164 -1.094 -4.916 1.00 1.12 C ATOM 556 O ARG A 43 10.659 -1.596 -5.924 1.00 1.44 O ATOM 557 CB ARG A 43 8.053 -2.297 -4.240 1.00 0.95 C ATOM 558 CG ARG A 43 7.262 -1.163 -4.907 1.00 1.24 C ATOM 559 CD ARG A 43 6.435 -0.375 -3.912 1.00 1.39 C ATOM 560 NE ARG A 43 5.014 -0.697 -3.987 1.00 1.92 N ATOM 561 CZ ARG A 43 4.168 -0.091 -4.815 1.00 2.54 C ATOM 562 NH1 ARG A 43 4.612 0.801 -5.693 1.00 2.90 N ATOM 563 NH2 ARG A 43 2.877 -0.390 -4.781 1.00 3.12 N ATOM 0 H ARG A 43 8.997 -0.490 -2.422 1.00 0.64 H new ATOM 0 HA ARG A 43 10.058 -2.904 -3.766 1.00 0.84 H new ATOM 0 HB2 ARG A 43 8.068 -3.151 -4.918 1.00 0.95 H new ATOM 0 HB3 ARG A 43 7.516 -2.610 -3.344 1.00 0.95 H new ATOM 0 HG2 ARG A 43 7.954 -0.490 -5.414 1.00 1.24 H new ATOM 0 HG3 ARG A 43 6.606 -1.581 -5.671 1.00 1.24 H new ATOM 0 HD2 ARG A 43 6.797 -0.576 -2.904 1.00 1.39 H new ATOM 0 HD3 ARG A 43 6.573 0.691 -4.093 1.00 1.39 H new ATOM 0 HE ARG A 43 4.650 -1.425 -3.372 1.00 1.92 H new ATOM 0 HH11 ARG A 43 5.606 1.024 -5.735 1.00 2.90 H new ATOM 0 HH12 ARG A 43 3.959 1.263 -6.326 1.00 2.90 H new ATOM 0 HH21 ARG A 43 2.532 -1.085 -4.119 1.00 3.12 H new ATOM 0 HH22 ARG A 43 2.229 0.075 -5.416 1.00 3.12 H new ATOM 577 N THR A 44 10.124 0.217 -4.699 1.00 1.18 N ATOM 578 CA THR A 44 10.667 1.181 -5.645 1.00 1.66 C ATOM 579 C THR A 44 11.764 2.028 -5.011 1.00 1.75 C ATOM 580 O THR A 44 12.532 2.684 -5.715 1.00 2.33 O ATOM 581 CB THR A 44 9.549 2.105 -6.162 1.00 1.76 C ATOM 582 OG1 THR A 44 10.098 3.361 -6.580 1.00 2.32 O ATOM 583 CG2 THR A 44 8.506 2.330 -5.072 1.00 1.27 C ATOM 0 H THR A 44 9.715 0.638 -3.865 1.00 1.18 H new ATOM 0 HA THR A 44 11.098 0.620 -6.474 1.00 1.66 H new ATOM 0 HB THR A 44 9.070 1.627 -7.017 1.00 1.76 H new ATOM 0 HG1 THR A 44 9.684 4.086 -6.066 1.00 2.32 H new ATOM 0 HG21 THR A 44 7.721 2.985 -5.449 1.00 1.27 H new ATOM 0 HG22 THR A 44 8.072 1.374 -4.781 1.00 1.27 H new ATOM 0 HG23 THR A 44 8.979 2.793 -4.206 1.00 1.27 H new ATOM 591 N ALA A 45 11.832 2.008 -3.676 1.00 1.50 N ATOM 592 CA ALA A 45 12.831 2.764 -2.927 1.00 1.99 C ATOM 593 C ALA A 45 12.384 4.194 -2.662 1.00 1.80 C ATOM 594 O ALA A 45 12.212 4.595 -1.512 1.00 2.02 O ATOM 595 CB ALA A 45 14.178 2.759 -3.638 1.00 2.66 C ATOM 0 H ALA A 45 11.196 1.468 -3.089 1.00 1.50 H new ATOM 0 HA ALA A 45 12.943 2.264 -1.965 1.00 1.99 H new ATOM 0 HB1 ALA A 45 14.900 3.331 -3.054 1.00 2.66 H new ATOM 0 HB2 ALA A 45 14.529 1.733 -3.745 1.00 2.66 H new ATOM 0 HB3 ALA A 45 14.070 3.210 -4.624 1.00 2.66 H new ATOM 601 N LYS A 46 12.209 4.962 -3.728 1.00 1.67 N ATOM 602 CA LYS A 46 11.798 6.351 -3.600 1.00 1.57 C ATOM 603 C LYS A 46 10.472 6.465 -2.830 1.00 1.35 C ATOM 604 O LYS A 46 10.446 6.252 -1.618 1.00 1.83 O ATOM 605 CB LYS A 46 11.720 6.996 -4.990 1.00 1.88 C ATOM 606 CG LYS A 46 13.032 6.944 -5.752 1.00 2.38 C ATOM 607 CD LYS A 46 14.116 7.734 -5.040 1.00 3.20 C ATOM 608 CE LYS A 46 14.689 8.824 -5.934 1.00 3.73 C ATOM 609 NZ LYS A 46 16.098 9.146 -5.581 1.00 4.39 N ATOM 0 H LYS A 46 12.345 4.647 -4.689 1.00 1.67 H new ATOM 0 HA LYS A 46 12.542 6.895 -3.018 1.00 1.57 H new ATOM 0 HB2 LYS A 46 10.949 6.493 -5.573 1.00 1.88 H new ATOM 0 HB3 LYS A 46 11.411 8.036 -4.883 1.00 1.88 H new ATOM 0 HG2 LYS A 46 13.349 5.907 -5.864 1.00 2.38 H new ATOM 0 HG3 LYS A 46 12.888 7.343 -6.756 1.00 2.38 H new ATOM 0 HD2 LYS A 46 13.706 8.182 -4.135 1.00 3.20 H new ATOM 0 HD3 LYS A 46 14.914 7.060 -4.729 1.00 3.20 H new ATOM 0 HE2 LYS A 46 14.639 8.504 -6.975 1.00 3.73 H new ATOM 0 HE3 LYS A 46 14.078 9.723 -5.848 1.00 3.73 H new ATOM 0 HZ1 LYS A 46 16.452 9.893 -6.212 1.00 4.39 H new ATOM 0 HZ2 LYS A 46 16.142 9.476 -4.596 1.00 4.39 H new ATOM 0 HZ3 LYS A 46 16.686 8.295 -5.688 1.00 4.39 H new ATOM 623 N TYR A 47 9.381 6.780 -3.537 1.00 1.07 N ATOM 624 CA TYR A 47 8.046 6.908 -2.964 1.00 1.24 C ATOM 625 C TYR A 47 8.086 7.393 -1.514 1.00 1.00 C ATOM 626 O TYR A 47 7.677 6.689 -0.596 1.00 1.31 O ATOM 627 CB TYR A 47 7.318 5.568 -3.103 1.00 1.71 C ATOM 628 CG TYR A 47 7.076 5.176 -4.554 1.00 2.28 C ATOM 629 CD1 TYR A 47 8.130 5.113 -5.459 1.00 2.99 C ATOM 630 CD2 TYR A 47 5.798 4.838 -5.018 1.00 2.60 C ATOM 631 CE1 TYR A 47 7.926 4.724 -6.770 1.00 3.67 C ATOM 632 CE2 TYR A 47 5.592 4.458 -6.329 1.00 3.30 C ATOM 633 CZ TYR A 47 6.609 4.520 -7.224 1.00 3.76 C ATOM 634 OH TYR A 47 6.455 4.012 -8.504 1.00 4.51 O ATOM 0 H TYR A 47 9.407 6.955 -4.541 1.00 1.07 H new ATOM 0 HA TYR A 47 7.495 7.671 -3.513 1.00 1.24 H new ATOM 0 HB2 TYR A 47 7.903 4.789 -2.614 1.00 1.71 H new ATOM 0 HB3 TYR A 47 6.362 5.623 -2.582 1.00 1.71 H new ATOM 0 HD1 TYR A 47 9.126 5.373 -5.132 1.00 2.99 H new ATOM 0 HD2 TYR A 47 4.960 4.875 -4.338 1.00 2.60 H new ATOM 0 HE1 TYR A 47 8.764 4.579 -7.436 1.00 3.67 H new ATOM 0 HE2 TYR A 47 4.619 4.111 -6.643 1.00 3.30 H new ATOM 0 HH TYR A 47 5.501 3.914 -8.704 1.00 4.51 H new ATOM 644 N VAL A 48 8.600 8.608 -1.328 1.00 1.26 N ATOM 645 CA VAL A 48 8.728 9.198 -0.001 1.00 1.38 C ATOM 646 C VAL A 48 7.399 9.729 0.510 1.00 1.17 C ATOM 647 O VAL A 48 6.671 10.419 -0.203 1.00 1.54 O ATOM 648 CB VAL A 48 9.754 10.346 0.005 1.00 2.15 C ATOM 649 CG1 VAL A 48 10.134 10.715 1.432 1.00 2.88 C ATOM 650 CG2 VAL A 48 10.986 9.964 -0.801 1.00 2.63 C ATOM 0 H VAL A 48 8.935 9.204 -2.085 1.00 1.26 H new ATOM 0 HA VAL A 48 9.070 8.400 0.658 1.00 1.38 H new ATOM 0 HB VAL A 48 9.299 11.219 -0.462 1.00 2.15 H new ATOM 0 HG11 VAL A 48 10.860 11.528 1.417 1.00 2.88 H new ATOM 0 HG12 VAL A 48 9.244 11.033 1.975 1.00 2.88 H new ATOM 0 HG13 VAL A 48 10.571 9.848 1.928 1.00 2.88 H new ATOM 0 HG21 VAL A 48 11.700 10.787 -0.786 1.00 2.63 H new ATOM 0 HG22 VAL A 48 11.445 9.077 -0.365 1.00 2.63 H new ATOM 0 HG23 VAL A 48 10.696 9.754 -1.831 1.00 2.63 H new ATOM 660 N ALA A 49 7.095 9.389 1.756 1.00 0.89 N ATOM 661 CA ALA A 49 5.856 9.814 2.388 1.00 0.73 C ATOM 662 C ALA A 49 6.083 10.157 3.858 1.00 0.97 C ATOM 663 O ALA A 49 5.148 10.143 4.658 1.00 1.12 O ATOM 664 CB ALA A 49 4.811 8.719 2.254 1.00 0.61 C ATOM 0 H ALA A 49 7.694 8.817 2.351 1.00 0.89 H new ATOM 0 HA ALA A 49 5.499 10.713 1.886 1.00 0.73 H new ATOM 0 HB1 ALA A 49 3.884 9.041 2.729 1.00 0.61 H new ATOM 0 HB2 ALA A 49 4.628 8.518 1.198 1.00 0.61 H new ATOM 0 HB3 ALA A 49 5.171 7.811 2.739 1.00 0.61 H new ATOM 670 N ASN A 50 7.331 10.461 4.209 1.00 1.44 N ATOM 671 CA ASN A 50 7.676 10.804 5.584 1.00 1.78 C ATOM 672 C ASN A 50 6.802 11.942 6.097 1.00 2.56 C ATOM 673 O ASN A 50 5.992 12.468 5.306 1.00 3.03 O ATOM 674 CB ASN A 50 9.152 11.194 5.682 1.00 2.29 C ATOM 675 CG ASN A 50 10.081 10.050 5.322 1.00 2.63 C ATOM 676 OD1 ASN A 50 10.924 10.176 4.435 1.00 3.09 O ATOM 677 ND2 ASN A 50 9.929 8.923 6.010 1.00 3.14 N ATOM 678 OXT ASN A 50 6.936 12.300 7.286 1.00 3.22 O ATOM 0 H ASN A 50 8.118 10.476 3.560 1.00 1.44 H new ATOM 0 HA ASN A 50 7.499 9.926 6.205 1.00 1.78 H new ATOM 0 HB2 ASN A 50 9.346 12.038 5.020 1.00 2.29 H new ATOM 0 HB3 ASN A 50 9.369 11.529 6.696 1.00 2.29 H new ATOM 0 HD21 ASN A 50 10.525 8.119 5.810 1.00 3.14 H new ATOM 0 HD22 ASN A 50 9.217 8.862 6.738 1.00 3.14 H new TER 685 ASN A 50