USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 6 LYS NZ :NH3+ -179:sc= 0.935 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot -178:sc= 0.826 USER MOD Set 2.1: A 7 THR OG1 : rot 170:sc= 0.223 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0746 USER MOD Single : A 1 MET CE :methyl 178:sc= -0.103 (180deg=-0.11) USER MOD Single : A 1 MET N :NH3+ 155:sc= 1.97 (180deg=0.976) USER MOD Single : A 2 GLN : amide:sc= 0.248 K(o=0.25,f=-2!) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= 1.21 (180deg=1.13) 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= -0.429 USER MOD Single : A 25 ASN : amide:sc= -0.206 X(o=-0.21,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 1.55 (180deg=1.42) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc=-0.00225 K(o=-0.0022,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 41 GLN : amide:sc= 0.711 K(o=0.71,f=-3.9!) USER MOD Single : A 48 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00129) USER MOD Single : A 49 GLN :FLIP amide:sc= -0.689 F(o=-1.5,f=-0.69) USER MOD Single : A 55 THR OG1 : rot -64:sc= 1.07 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 100:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.012) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 97:sc= 1.24 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.146 -4.570 -3.136 1.00 0.78 N ATOM 2 CA MET A 1 12.789 -5.314 -1.907 1.00 0.70 C ATOM 3 C MET A 1 11.311 -5.507 -1.915 1.00 0.62 C ATOM 4 O MET A 1 10.645 -4.751 -2.621 1.00 0.68 O ATOM 5 CB MET A 1 13.143 -4.430 -0.699 1.00 0.75 C ATOM 6 CG MET A 1 12.630 -2.991 -0.615 1.00 0.79 C ATOM 7 SD MET A 1 10.941 -2.733 0.007 1.00 1.10 S ATOM 8 CE MET A 1 11.025 -0.922 -0.105 1.00 0.84 C ATOM 0 H1 MET A 1 14.038 -4.057 -2.985 1.00 0.78 H new ATOM 0 H2 MET A 1 13.260 -5.238 -3.925 1.00 0.78 H new ATOM 0 H3 MET A 1 12.391 -3.892 -3.363 1.00 0.78 H new ATOM 0 HA MET A 1 13.313 -6.268 -1.856 1.00 0.70 H new ATOM 0 HB2 MET A 1 12.793 -4.949 0.193 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.230 -4.388 -0.638 1.00 0.75 H new ATOM 0 HG2 MET A 1 13.312 -2.428 0.022 1.00 0.79 H new ATOM 0 HG3 MET A 1 12.691 -2.554 -1.612 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.069 -0.494 0.196 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.811 -0.553 0.553 1.00 0.84 H new ATOM 0 HE3 MET A 1 11.245 -0.631 -1.132 1.00 0.84 H new ATOM 20 N GLN A 2 10.822 -6.442 -1.081 1.00 0.59 N ATOM 21 CA GLN A 2 9.449 -6.843 -1.051 1.00 0.56 C ATOM 22 C GLN A 2 8.766 -6.139 0.071 1.00 0.50 C ATOM 23 O GLN A 2 9.280 -5.920 1.167 1.00 0.60 O ATOM 24 CB GLN A 2 9.285 -8.372 -1.013 1.00 0.71 C ATOM 25 CG GLN A 2 9.825 -9.110 0.213 1.00 1.15 C ATOM 26 CD GLN A 2 11.320 -9.389 0.136 1.00 1.30 C ATOM 27 OE1 GLN A 2 12.050 -8.551 0.662 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.769 -10.472 -0.553 1.00 1.72 N ATOM 0 H GLN A 2 11.403 -6.936 -0.404 1.00 0.59 H new ATOM 0 HA GLN A 2 8.964 -6.546 -1.981 1.00 0.56 H new ATOM 0 HB2 GLN A 2 8.222 -8.599 -1.101 1.00 0.71 H new ATOM 0 HB3 GLN A 2 9.773 -8.785 -1.896 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.618 -8.519 1.105 1.00 1.15 H new ATOM 0 HG3 GLN A 2 9.291 -10.054 0.325 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.104 -11.127 -0.964 1.00 1.72 H new ATOM 0 HE22 GLN A 2 12.771 -10.629 -0.659 1.00 1.72 H new ATOM 37 N ILE A 3 7.489 -5.786 -0.160 1.00 0.44 N ATOM 38 CA ILE A 3 6.598 -5.293 0.843 1.00 0.42 C ATOM 39 C ILE A 3 5.424 -6.197 0.999 1.00 0.40 C ATOM 40 O ILE A 3 4.904 -6.772 0.044 1.00 0.50 O ATOM 41 CB ILE A 3 6.127 -3.879 0.670 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.544 -3.629 -0.731 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.323 -2.961 0.965 1.00 0.61 C ATOM 44 CD1 ILE A 3 4.483 -2.533 -0.823 1.00 0.72 C ATOM 0 H ILE A 3 7.060 -5.847 -1.083 1.00 0.44 H new ATOM 0 HA ILE A 3 7.206 -5.281 1.748 1.00 0.42 H new ATOM 0 HB ILE A 3 5.310 -3.670 1.361 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.362 -3.374 -1.404 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.110 -4.560 -1.095 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.020 -1.920 0.850 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.667 -3.128 1.986 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.132 -3.183 0.269 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.142 -2.442 -1.854 1.00 0.72 H new ATOM 0 HD12 ILE A 3 3.639 -2.789 -0.183 1.00 0.72 H new ATOM 0 HD13 ILE A 3 4.910 -1.585 -0.497 1.00 0.72 H new ATOM 56 N PHE A 4 4.936 -6.310 2.248 1.00 0.37 N ATOM 57 CA PHE A 4 3.817 -7.155 2.526 1.00 0.38 C ATOM 58 C PHE A 4 2.564 -6.358 2.646 1.00 0.39 C ATOM 59 O PHE A 4 2.382 -5.681 3.657 1.00 0.60 O ATOM 60 CB PHE A 4 4.010 -8.039 3.770 1.00 0.45 C ATOM 61 CG PHE A 4 5.259 -8.852 3.754 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.472 -9.894 2.882 1.00 1.30 C ATOM 63 CD2 PHE A 4 6.228 -8.533 4.674 1.00 1.16 C ATOM 64 CE1 PHE A 4 6.632 -10.625 2.994 1.00 1.40 C ATOM 65 CE2 PHE A 4 7.391 -9.263 4.749 1.00 1.23 C ATOM 66 CZ PHE A 4 7.607 -10.339 3.921 1.00 0.85 C ATOM 0 H PHE A 4 5.313 -5.820 3.059 1.00 0.37 H new ATOM 0 HA PHE A 4 3.735 -7.831 1.675 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.014 -7.404 4.656 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.155 -8.709 3.862 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.742 -10.134 2.123 1.00 1.30 H new ATOM 0 HD2 PHE A 4 6.075 -7.701 5.345 1.00 1.16 H new ATOM 0 HE1 PHE A 4 6.784 -11.459 2.325 1.00 1.40 H new ATOM 0 HE2 PHE A 4 8.146 -8.987 5.470 1.00 1.23 H new ATOM 0 HZ PHE A 4 8.505 -10.935 3.995 1.00 0.85 H new ATOM 76 N VAL A 5 1.647 -6.336 1.661 1.00 0.35 N ATOM 77 CA VAL A 5 0.381 -5.680 1.766 1.00 0.35 C ATOM 78 C VAL A 5 -0.578 -6.659 2.348 1.00 0.35 C ATOM 79 O VAL A 5 -0.873 -7.690 1.745 1.00 0.46 O ATOM 80 CB VAL A 5 -0.115 -5.167 0.446 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.398 -4.355 0.697 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.991 -4.277 -0.145 1.00 0.56 C ATOM 0 H VAL A 5 1.793 -6.791 0.760 1.00 0.35 H new ATOM 0 HA VAL A 5 0.482 -4.802 2.404 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.343 -5.975 -0.250 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.777 -3.972 -0.250 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.150 -4.996 1.156 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.176 -3.521 1.363 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.666 -3.884 -1.108 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.194 -3.449 0.535 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.898 -4.866 -0.281 1.00 0.56 H new ATOM 92 N LYS A 6 -1.082 -6.283 3.537 1.00 0.36 N ATOM 93 CA LYS A 6 -2.012 -7.093 4.261 1.00 0.39 C ATOM 94 C LYS A 6 -3.367 -6.508 4.049 1.00 0.46 C ATOM 95 O LYS A 6 -3.498 -5.290 3.938 1.00 0.53 O ATOM 96 CB LYS A 6 -1.690 -7.017 5.763 1.00 0.54 C ATOM 97 CG LYS A 6 -1.533 -8.393 6.413 1.00 1.22 C ATOM 98 CD LYS A 6 -0.445 -9.375 5.970 1.00 1.37 C ATOM 99 CE LYS A 6 -0.417 -10.607 6.875 1.00 1.93 C ATOM 100 NZ LYS A 6 0.744 -11.495 6.638 1.00 2.09 N ATOM 0 H LYS A 6 -0.842 -5.407 4.001 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.962 -8.128 3.924 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.771 -6.448 5.903 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.484 -6.470 6.272 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -1.389 -8.223 7.480 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.487 -8.907 6.298 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.624 -9.681 4.939 1.00 1.37 H new ATOM 0 HD3 LYS A 6 0.526 -8.881 5.992 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -0.408 -10.282 7.915 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.335 -11.176 6.727 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.688 -12.316 7.274 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 0.736 -11.821 5.650 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 1.624 -10.973 6.823 1.00 2.09 H new ATOM 114 N THR A 7 -4.428 -7.330 3.968 1.00 0.58 N ATOM 115 CA THR A 7 -5.781 -6.901 3.797 1.00 0.78 C ATOM 116 C THR A 7 -6.563 -6.987 5.063 1.00 0.94 C ATOM 117 O THR A 7 -6.067 -7.055 6.187 1.00 0.99 O ATOM 118 CB THR A 7 -6.415 -7.643 2.660 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.387 -9.032 2.952 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.818 -7.435 1.258 1.00 0.92 C ATOM 0 H THR A 7 -4.337 -8.344 4.025 1.00 0.58 H new ATOM 0 HA THR A 7 -5.779 -5.843 3.536 1.00 0.78 H new ATOM 0 HB THR A 7 -7.419 -7.223 2.596 1.00 0.90 H new ATOM 0 HG1 THR A 7 -6.937 -9.514 2.300 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.373 -8.031 0.534 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.884 -6.381 0.987 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.773 -7.745 1.258 1.00 0.92 H new ATOM 128 N LEU A 8 -7.903 -6.885 5.026 1.00 1.17 N ATOM 129 CA LEU A 8 -8.870 -7.005 6.073 1.00 1.39 C ATOM 130 C LEU A 8 -8.884 -8.337 6.740 1.00 1.44 C ATOM 131 O LEU A 8 -8.850 -8.453 7.964 1.00 1.60 O ATOM 132 CB LEU A 8 -10.234 -6.536 5.543 1.00 1.66 C ATOM 133 CG LEU A 8 -11.319 -6.232 6.591 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.834 -5.202 7.626 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.526 -5.747 5.771 1.00 2.43 C ATOM 0 H LEU A 8 -8.367 -6.692 4.138 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.582 -6.347 6.893 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.076 -5.637 4.947 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.618 -7.302 4.869 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.580 -7.104 7.191 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.627 -5.012 8.350 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.956 -5.591 8.143 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.575 -4.272 7.120 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -13.350 -5.507 6.443 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -12.248 -4.857 5.206 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.837 -6.532 5.082 1.00 2.43 H new ATOM 147 N THR A 9 -8.968 -9.466 6.012 1.00 1.41 N ATOM 148 CA THR A 9 -8.966 -10.822 6.465 1.00 1.51 C ATOM 149 C THR A 9 -7.605 -11.214 6.930 1.00 1.37 C ATOM 150 O THR A 9 -7.447 -12.168 7.689 1.00 1.62 O ATOM 151 CB THR A 9 -9.243 -11.686 5.270 1.00 1.65 C ATOM 152 OG1 THR A 9 -8.564 -11.314 4.079 1.00 1.89 O ATOM 153 CG2 THR A 9 -10.753 -11.689 4.982 1.00 2.08 C ATOM 0 H THR A 9 -9.046 -9.419 4.996 1.00 1.41 H new ATOM 0 HA THR A 9 -9.695 -10.932 7.268 1.00 1.51 H new ATOM 0 HB THR A 9 -8.866 -12.672 5.541 1.00 1.65 H new ATOM 0 HG1 THR A 9 -8.805 -11.933 3.358 1.00 1.89 H new ATOM 0 HG21 THR A 9 -10.957 -12.316 4.114 1.00 2.08 H new ATOM 0 HG22 THR A 9 -11.288 -12.082 5.847 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.087 -10.671 4.781 1.00 2.08 H new ATOM 161 N GLY A 10 -6.559 -10.539 6.422 1.00 1.18 N ATOM 162 CA GLY A 10 -5.182 -10.749 6.747 1.00 1.22 C ATOM 163 C GLY A 10 -4.455 -11.479 5.670 1.00 0.99 C ATOM 164 O GLY A 10 -3.567 -12.234 6.061 1.00 1.31 O ATOM 0 H GLY A 10 -6.685 -9.795 5.736 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -4.700 -9.787 6.920 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -5.112 -11.313 7.677 1.00 1.22 H new ATOM 168 N LYS A 11 -4.705 -11.244 4.370 1.00 0.73 N ATOM 169 CA LYS A 11 -4.097 -11.892 3.251 1.00 0.60 C ATOM 170 C LYS A 11 -2.951 -11.094 2.731 1.00 0.51 C ATOM 171 O LYS A 11 -3.129 -9.894 2.529 1.00 0.63 O ATOM 172 CB LYS A 11 -5.099 -12.232 2.135 1.00 0.75 C ATOM 173 CG LYS A 11 -4.512 -12.738 0.817 1.00 0.87 C ATOM 174 CD LYS A 11 -5.537 -12.831 -0.316 1.00 1.04 C ATOM 175 CE LYS A 11 -5.692 -11.646 -1.269 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.608 -11.959 -2.389 1.00 1.40 N ATOM 0 H LYS A 11 -5.388 -10.544 4.080 1.00 0.73 H new ATOM 0 HA LYS A 11 -3.714 -12.846 3.613 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.787 -12.988 2.514 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.690 -11.340 1.925 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.704 -12.074 0.511 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.072 -13.722 0.979 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.287 -13.706 -0.916 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.511 -13.021 0.135 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -6.071 -10.784 -0.719 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.715 -11.367 -1.665 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.484 -11.256 -3.146 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.393 -12.907 -2.758 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.591 -11.934 -2.051 1.00 1.40 H new ATOM 190 N THR A 12 -1.771 -11.706 2.526 1.00 0.49 N ATOM 191 CA THR A 12 -0.549 -11.162 2.021 1.00 0.48 C ATOM 192 C THR A 12 -0.541 -11.042 0.536 1.00 0.52 C ATOM 193 O THR A 12 -0.564 -12.047 -0.173 1.00 0.72 O ATOM 194 CB THR A 12 0.619 -12.002 2.446 1.00 0.64 C ATOM 195 OG1 THR A 12 0.553 -12.243 3.844 1.00 0.77 O ATOM 196 CG2 THR A 12 1.902 -11.188 2.206 1.00 0.78 C ATOM 0 H THR A 12 -1.665 -12.698 2.740 1.00 0.49 H new ATOM 0 HA THR A 12 -0.467 -10.160 2.441 1.00 0.48 H new ATOM 0 HB THR A 12 0.610 -12.940 1.890 1.00 0.64 H new ATOM 0 HG1 THR A 12 1.333 -12.766 4.123 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.768 -11.777 2.507 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.983 -10.939 1.148 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.866 -10.270 2.793 1.00 0.78 H new ATOM 204 N ILE A 13 -0.360 -9.792 0.074 1.00 0.48 N ATOM 205 CA ILE A 13 -0.146 -9.486 -1.307 1.00 0.55 C ATOM 206 C ILE A 13 1.298 -9.118 -1.317 1.00 0.51 C ATOM 207 O ILE A 13 1.633 -8.187 -0.587 1.00 0.56 O ATOM 208 CB ILE A 13 -0.920 -8.352 -1.909 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.345 -8.467 -1.341 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.878 -8.510 -3.438 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.377 -7.586 -2.044 1.00 1.55 C ATOM 0 H ILE A 13 -0.363 -8.970 0.678 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.472 -10.336 -1.907 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.516 -7.367 -1.673 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.667 -9.506 -1.407 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.323 -8.207 -0.283 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.435 -7.697 -3.903 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.157 -8.483 -3.778 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.327 -9.463 -3.718 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.353 -7.729 -1.581 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -3.083 -6.540 -1.956 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.432 -7.860 -3.098 1.00 1.55 H new ATOM 223 N THR A 14 2.235 -9.788 -2.013 1.00 0.55 N ATOM 224 CA THR A 14 3.639 -9.539 -1.901 1.00 0.54 C ATOM 225 C THR A 14 4.046 -8.732 -3.086 1.00 0.55 C ATOM 226 O THR A 14 4.027 -9.242 -4.205 1.00 0.72 O ATOM 227 CB THR A 14 4.410 -10.823 -1.833 1.00 0.67 C ATOM 228 OG1 THR A 14 4.023 -11.730 -0.811 1.00 1.08 O ATOM 229 CG2 THR A 14 5.911 -10.511 -1.700 1.00 1.03 C ATOM 0 H THR A 14 2.007 -10.528 -2.676 1.00 0.55 H new ATOM 0 HA THR A 14 3.855 -8.996 -0.981 1.00 0.54 H new ATOM 0 HB THR A 14 4.179 -11.338 -2.765 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.585 -12.532 -0.855 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.473 -11.443 -1.650 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.241 -9.934 -2.564 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.084 -9.934 -0.791 1.00 1.03 H new ATOM 237 N LEU A 15 4.459 -7.465 -2.904 1.00 0.50 N ATOM 238 CA LEU A 15 4.909 -6.667 -4.002 1.00 0.55 C ATOM 239 C LEU A 15 6.383 -6.461 -3.941 1.00 0.52 C ATOM 240 O LEU A 15 6.904 -6.129 -2.877 1.00 0.58 O ATOM 241 CB LEU A 15 4.133 -5.342 -4.076 1.00 0.69 C ATOM 242 CG LEU A 15 2.620 -5.608 -3.992 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.776 -4.321 -3.971 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.025 -6.435 -5.143 1.00 1.55 C ATOM 0 H LEU A 15 4.481 -6.994 -1.999 1.00 0.50 H new ATOM 0 HA LEU A 15 4.702 -7.205 -4.927 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.440 -4.686 -3.261 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.368 -4.826 -5.007 1.00 0.69 H new ATOM 0 HG LEU A 15 2.563 -6.166 -3.057 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.719 -4.580 -3.911 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.052 -3.719 -3.105 1.00 1.38 H new ATOM 0 HD13 LEU A 15 1.959 -3.751 -4.882 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.954 -6.562 -4.984 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.192 -5.917 -6.087 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.506 -7.413 -5.175 1.00 1.55 H new ATOM 256 N GLU A 16 7.078 -6.571 -5.087 1.00 0.59 N ATOM 257 CA GLU A 16 8.424 -6.125 -5.273 1.00 0.63 C ATOM 258 C GLU A 16 8.460 -4.658 -5.533 1.00 0.65 C ATOM 259 O GLU A 16 7.974 -4.207 -6.570 1.00 0.81 O ATOM 260 CB GLU A 16 9.045 -6.881 -6.458 1.00 0.76 C ATOM 261 CG GLU A 16 10.525 -6.510 -6.578 1.00 1.41 C ATOM 262 CD GLU A 16 11.375 -7.024 -5.425 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.274 -8.201 -4.990 1.00 1.92 O ATOM 264 OE2 GLU A 16 12.281 -6.240 -5.032 1.00 1.95 O ATOM 0 H GLU A 16 6.681 -6.993 -5.927 1.00 0.59 H new ATOM 0 HA GLU A 16 8.994 -6.326 -4.366 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.939 -7.956 -6.314 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.520 -6.630 -7.379 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.917 -6.909 -7.514 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.616 -5.425 -6.631 1.00 1.41 H new ATOM 271 N VAL A 17 9.016 -3.846 -4.617 1.00 0.61 N ATOM 272 CA VAL A 17 9.162 -2.450 -4.890 1.00 0.63 C ATOM 273 C VAL A 17 10.546 -1.901 -4.842 1.00 0.65 C ATOM 274 O VAL A 17 11.446 -2.655 -4.475 1.00 0.76 O ATOM 275 CB VAL A 17 8.288 -1.612 -4.004 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.828 -1.714 -4.475 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.561 -2.000 -2.540 1.00 0.92 C ATOM 0 H VAL A 17 9.359 -4.147 -3.705 1.00 0.61 H new ATOM 0 HA VAL A 17 8.849 -2.387 -5.932 1.00 0.63 H new ATOM 0 HB VAL A 17 8.518 -0.549 -4.070 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.194 -1.105 -3.830 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.751 -1.357 -5.502 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.502 -2.753 -4.427 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.933 -1.400 -1.881 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.333 -3.056 -2.395 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.610 -1.819 -2.305 1.00 0.92 H new ATOM 287 N GLU A 18 10.768 -0.639 -5.249 1.00 0.68 N ATOM 288 CA GLU A 18 11.931 0.157 -5.004 1.00 0.74 C ATOM 289 C GLU A 18 11.488 1.141 -3.977 1.00 0.71 C ATOM 290 O GLU A 18 10.296 1.355 -3.763 1.00 0.74 O ATOM 291 CB GLU A 18 12.525 0.977 -6.161 1.00 0.88 C ATOM 292 CG GLU A 18 13.448 0.157 -7.066 1.00 1.16 C ATOM 293 CD GLU A 18 14.882 0.262 -6.570 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.123 0.069 -5.348 1.00 2.35 O ATOM 295 OE2 GLU A 18 15.770 0.320 -7.462 1.00 2.33 O ATOM 0 H GLU A 18 10.072 -0.133 -5.797 1.00 0.68 H new ATOM 0 HA GLU A 18 12.726 -0.543 -4.747 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.713 1.391 -6.759 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.082 1.820 -5.752 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.132 -0.886 -7.074 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.381 0.518 -8.092 1.00 1.16 H new ATOM 302 N PRO A 19 12.303 1.771 -3.184 1.00 0.74 N ATOM 303 CA PRO A 19 11.756 2.697 -2.236 1.00 0.74 C ATOM 304 C PRO A 19 11.518 4.003 -2.912 1.00 0.70 C ATOM 305 O PRO A 19 10.991 4.907 -2.267 1.00 0.74 O ATOM 306 CB PRO A 19 12.933 2.874 -1.279 1.00 0.86 C ATOM 307 CG PRO A 19 14.201 2.610 -2.105 1.00 0.95 C ATOM 308 CD PRO A 19 13.750 1.612 -3.183 1.00 0.82 C ATOM 0 HA PRO A 19 10.823 2.371 -1.777 1.00 0.74 H new ATOM 0 HB2 PRO A 19 12.945 3.880 -0.858 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.862 2.179 -0.442 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.585 3.528 -2.549 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.999 2.196 -1.488 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.183 1.844 -4.156 1.00 0.82 H new ATOM 0 HD3 PRO A 19 14.045 0.592 -2.938 1.00 0.82 H new ATOM 316 N SER A 20 11.741 4.080 -4.236 1.00 0.70 N ATOM 317 CA SER A 20 11.481 5.224 -5.053 1.00 0.74 C ATOM 318 C SER A 20 10.136 5.234 -5.695 1.00 0.71 C ATOM 319 O SER A 20 9.675 6.257 -6.199 1.00 0.80 O ATOM 320 CB SER A 20 12.490 5.363 -6.205 1.00 0.89 C ATOM 321 OG SER A 20 12.689 4.231 -7.039 1.00 1.45 O ATOM 0 H SER A 20 12.125 3.298 -4.766 1.00 0.70 H new ATOM 0 HA SER A 20 11.556 6.046 -4.341 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.170 6.193 -6.835 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.454 5.640 -5.777 1.00 0.89 H new ATOM 0 HG SER A 20 13.349 4.446 -7.731 1.00 1.45 H new ATOM 327 N ASP A 21 9.445 4.081 -5.678 1.00 0.70 N ATOM 328 CA ASP A 21 8.149 3.971 -6.275 1.00 0.73 C ATOM 329 C ASP A 21 7.188 4.813 -5.509 1.00 0.64 C ATOM 330 O ASP A 21 7.047 4.823 -4.287 1.00 0.66 O ATOM 331 CB ASP A 21 7.736 2.491 -6.338 1.00 0.87 C ATOM 332 CG ASP A 21 8.586 1.799 -7.393 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.646 2.348 -8.526 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.010 0.633 -7.167 1.00 1.50 O ATOM 0 H ASP A 21 9.785 3.220 -5.249 1.00 0.70 H new ATOM 0 HA ASP A 21 8.158 4.340 -7.301 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.877 2.017 -5.367 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.678 2.403 -6.586 1.00 0.87 H new ATOM 339 N THR A 22 6.332 5.571 -6.217 1.00 0.63 N ATOM 340 CA THR A 22 5.332 6.389 -5.604 1.00 0.58 C ATOM 341 C THR A 22 4.243 5.609 -4.952 1.00 0.53 C ATOM 342 O THR A 22 4.025 4.464 -5.347 1.00 0.58 O ATOM 343 CB THR A 22 4.775 7.504 -6.437 1.00 0.63 C ATOM 344 OG1 THR A 22 4.391 6.983 -7.701 1.00 0.70 O ATOM 345 CG2 THR A 22 5.909 8.534 -6.576 1.00 0.75 C ATOM 0 H THR A 22 6.334 5.617 -7.236 1.00 0.63 H new ATOM 0 HA THR A 22 5.907 6.890 -4.825 1.00 0.58 H new ATOM 0 HB THR A 22 3.895 7.967 -5.991 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.023 7.704 -8.254 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.564 9.376 -7.176 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.202 8.888 -5.588 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.766 8.068 -7.063 1.00 0.75 H new ATOM 353 N ILE A 23 3.516 6.213 -3.994 1.00 0.51 N ATOM 354 CA ILE A 23 2.346 5.628 -3.418 1.00 0.48 C ATOM 355 C ILE A 23 1.265 5.237 -4.366 1.00 0.48 C ATOM 356 O ILE A 23 0.650 4.173 -4.324 1.00 0.51 O ATOM 357 CB ILE A 23 1.857 6.276 -2.157 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.994 6.478 -1.141 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.691 5.501 -1.520 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.999 5.345 -0.944 1.00 0.73 C ATOM 0 H ILE A 23 3.748 7.130 -3.611 1.00 0.51 H new ATOM 0 HA ILE A 23 2.734 4.664 -3.088 1.00 0.48 H new ATOM 0 HB ILE A 23 1.482 7.259 -2.443 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.550 7.368 -1.437 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.541 6.692 -0.173 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.371 6.008 -0.610 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.142 5.455 -2.222 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.016 4.490 -1.276 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.737 5.639 -0.198 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.477 4.450 -0.605 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.502 5.136 -1.888 1.00 0.73 H new ATOM 372 N GLU A 24 1.070 6.160 -5.326 1.00 0.50 N ATOM 373 CA GLU A 24 0.272 5.893 -6.481 1.00 0.53 C ATOM 374 C GLU A 24 0.611 4.736 -7.357 1.00 0.50 C ATOM 375 O GLU A 24 -0.255 3.987 -7.809 1.00 0.55 O ATOM 376 CB GLU A 24 0.401 7.179 -7.314 1.00 0.64 C ATOM 377 CG GLU A 24 -0.778 7.380 -8.270 1.00 0.95 C ATOM 378 CD GLU A 24 -0.473 8.266 -9.468 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.036 7.826 -10.535 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.748 9.480 -9.274 1.00 1.56 O ATOM 0 H GLU A 24 1.469 7.098 -5.300 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.716 5.613 -6.116 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.472 8.036 -6.644 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.328 7.145 -7.887 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -1.109 6.405 -8.629 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.610 7.814 -7.715 1.00 0.95 H new ATOM 387 N ASN A 25 1.919 4.513 -7.578 1.00 0.51 N ATOM 388 CA ASN A 25 2.436 3.366 -8.257 1.00 0.52 C ATOM 389 C ASN A 25 2.367 2.071 -7.524 1.00 0.47 C ATOM 390 O ASN A 25 2.218 1.033 -8.168 1.00 0.53 O ATOM 391 CB ASN A 25 3.915 3.717 -8.492 1.00 0.64 C ATOM 392 CG ASN A 25 4.457 3.147 -9.796 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.990 3.778 -10.707 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.489 1.787 -9.814 1.00 1.57 N ATOM 0 H ASN A 25 2.646 5.159 -7.271 1.00 0.51 H new ATOM 0 HA ASN A 25 1.831 3.190 -9.147 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.030 4.801 -8.499 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.510 3.339 -7.661 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.953 1.298 -10.580 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.049 1.257 -9.062 1.00 1.57 H new ATOM 401 N VAL A 26 2.410 1.995 -6.181 1.00 0.45 N ATOM 402 CA VAL A 26 2.147 0.895 -5.307 1.00 0.44 C ATOM 403 C VAL A 26 0.716 0.496 -5.421 1.00 0.40 C ATOM 404 O VAL A 26 0.385 -0.689 -5.413 1.00 0.44 O ATOM 405 CB VAL A 26 2.416 1.156 -3.854 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.023 -0.105 -3.066 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.889 1.540 -3.641 1.00 0.62 C ATOM 0 H VAL A 26 2.665 2.822 -5.640 1.00 0.45 H new ATOM 0 HA VAL A 26 2.836 0.115 -5.631 1.00 0.44 H new ATOM 0 HB VAL A 26 1.824 1.998 -3.495 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.209 0.057 -2.004 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.965 -0.316 -3.221 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.617 -0.951 -3.413 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.067 1.726 -2.582 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.530 0.726 -3.979 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.116 2.441 -4.211 1.00 0.62 H new ATOM 417 N LYS A 27 -0.179 1.486 -5.585 1.00 0.40 N ATOM 418 CA LYS A 27 -1.588 1.264 -5.698 1.00 0.41 C ATOM 419 C LYS A 27 -1.926 0.868 -7.094 1.00 0.38 C ATOM 420 O LYS A 27 -2.928 0.210 -7.371 1.00 0.42 O ATOM 421 CB LYS A 27 -2.323 2.581 -5.397 1.00 0.51 C ATOM 422 CG LYS A 27 -2.298 2.855 -3.891 1.00 0.76 C ATOM 423 CD LYS A 27 -3.252 3.968 -3.450 1.00 0.82 C ATOM 424 CE LYS A 27 -2.899 5.377 -3.929 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.039 6.216 -3.497 1.00 1.11 N ATOM 0 H LYS A 27 0.084 2.470 -5.641 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.883 0.479 -5.001 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.850 3.403 -5.934 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.353 2.522 -5.748 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.554 1.938 -3.360 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.283 3.121 -3.596 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.253 3.724 -3.805 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.293 3.975 -2.361 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -1.964 5.722 -3.489 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.772 5.407 -5.011 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.969 7.153 -3.943 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.931 5.763 -3.781 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.019 6.323 -2.463 1.00 1.11 H new ATOM 439 N ALA A 28 -1.029 1.149 -8.054 1.00 0.39 N ATOM 440 CA ALA A 28 -1.111 0.615 -9.379 1.00 0.39 C ATOM 441 C ALA A 28 -0.652 -0.802 -9.427 1.00 0.36 C ATOM 442 O ALA A 28 -1.019 -1.568 -10.316 1.00 0.42 O ATOM 443 CB ALA A 28 -0.420 1.605 -10.332 1.00 0.51 C ATOM 0 H ALA A 28 -0.227 1.762 -7.907 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.141 0.532 -9.726 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.468 1.222 -11.351 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.925 2.570 -10.283 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.623 1.725 -10.038 1.00 0.51 H new ATOM 449 N LYS A 29 0.081 -1.270 -8.401 1.00 0.39 N ATOM 450 CA LYS A 29 0.424 -2.655 -8.326 1.00 0.43 C ATOM 451 C LYS A 29 -0.674 -3.458 -7.717 1.00 0.44 C ATOM 452 O LYS A 29 -0.938 -4.609 -8.057 1.00 0.54 O ATOM 453 CB LYS A 29 1.677 -2.910 -7.471 1.00 0.54 C ATOM 454 CG LYS A 29 2.957 -2.485 -8.194 1.00 0.65 C ATOM 455 CD LYS A 29 4.230 -2.969 -7.496 1.00 1.08 C ATOM 456 CE LYS A 29 5.490 -2.278 -8.022 1.00 1.24 C ATOM 457 NZ LYS A 29 5.831 -2.612 -9.422 1.00 1.44 N ATOM 0 H LYS A 29 0.432 -0.698 -7.633 1.00 0.39 H new ATOM 0 HA LYS A 29 0.608 -2.955 -9.358 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.593 -2.364 -6.531 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.736 -3.969 -7.220 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.938 -2.874 -9.212 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.981 -1.398 -8.268 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.143 -2.790 -6.424 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.327 -4.046 -7.632 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.359 -1.199 -7.940 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.331 -2.546 -7.382 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.695 -2.104 -9.700 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.990 -3.636 -9.506 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.048 -2.331 -10.046 1.00 1.44 H new ATOM 471 N ILE A 30 -1.477 -2.889 -6.801 1.00 0.41 N ATOM 472 CA ILE A 30 -2.663 -3.486 -6.270 1.00 0.44 C ATOM 473 C ILE A 30 -3.795 -3.506 -7.239 1.00 0.45 C ATOM 474 O ILE A 30 -4.651 -4.387 -7.194 1.00 0.56 O ATOM 475 CB ILE A 30 -2.956 -2.932 -4.907 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.886 -3.504 -3.962 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.386 -3.290 -4.468 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.518 -2.546 -2.829 1.00 1.32 C ATOM 0 H ILE A 30 -1.289 -1.965 -6.411 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.490 -4.551 -6.114 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.913 -1.843 -4.897 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -2.248 -4.440 -3.536 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.990 -3.740 -4.536 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.576 -2.878 -3.477 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.100 -2.872 -5.178 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.497 -4.374 -4.438 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.759 -3.006 -2.196 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.128 -1.619 -3.249 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.405 -2.330 -2.233 1.00 1.32 H new ATOM 490 N GLN A 31 -3.813 -2.559 -8.195 1.00 0.41 N ATOM 491 CA GLN A 31 -4.688 -2.384 -9.312 1.00 0.48 C ATOM 492 C GLN A 31 -4.420 -3.445 -10.323 1.00 0.52 C ATOM 493 O GLN A 31 -5.340 -4.158 -10.723 1.00 0.66 O ATOM 494 CB GLN A 31 -4.622 -0.985 -9.949 1.00 0.52 C ATOM 495 CG GLN A 31 -5.637 -0.792 -11.078 1.00 0.70 C ATOM 496 CD GLN A 31 -5.546 0.561 -11.768 1.00 0.97 C ATOM 497 OE1 GLN A 31 -6.343 1.476 -11.567 1.00 1.70 O ATOM 498 NE2 GLN A 31 -4.684 0.674 -12.814 1.00 1.43 N ATOM 0 H GLN A 31 -3.114 -1.816 -8.176 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.706 -2.475 -8.932 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.796 -0.233 -9.179 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.618 -0.816 -10.338 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.493 -1.577 -11.820 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.642 -0.915 -10.674 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.012 -0.070 -13.004 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -4.709 1.502 -13.408 1.00 1.43 H new ATOM 507 N ASP A 32 -3.152 -3.637 -10.727 1.00 0.50 N ATOM 508 CA ASP A 32 -2.604 -4.741 -11.452 1.00 0.60 C ATOM 509 C ASP A 32 -2.900 -6.104 -10.933 1.00 0.65 C ATOM 510 O ASP A 32 -3.394 -6.935 -11.695 1.00 0.81 O ATOM 511 CB ASP A 32 -1.088 -4.475 -11.499 1.00 0.67 C ATOM 512 CG ASP A 32 -0.352 -5.439 -12.419 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.615 -5.275 -13.640 1.00 1.55 O ATOM 514 OD2 ASP A 32 0.526 -6.210 -11.949 1.00 1.51 O ATOM 0 H ASP A 32 -2.435 -2.941 -10.522 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.081 -4.775 -12.431 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.913 -3.453 -11.835 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.678 -4.555 -10.492 1.00 0.67 H new ATOM 519 N LYS A 33 -2.778 -6.319 -9.611 1.00 0.62 N ATOM 520 CA LYS A 33 -3.045 -7.615 -9.070 1.00 0.73 C ATOM 521 C LYS A 33 -4.493 -7.890 -8.850 1.00 0.69 C ATOM 522 O LYS A 33 -5.039 -8.839 -9.411 1.00 0.83 O ATOM 523 CB LYS A 33 -2.357 -7.699 -7.698 1.00 0.85 C ATOM 524 CG LYS A 33 -2.297 -9.115 -7.119 1.00 1.31 C ATOM 525 CD LYS A 33 -1.495 -10.123 -7.945 1.00 1.71 C ATOM 526 CE LYS A 33 0.026 -9.959 -7.938 1.00 2.26 C ATOM 527 NZ LYS A 33 0.554 -10.860 -8.987 1.00 2.62 N ATOM 0 H LYS A 33 -2.501 -5.613 -8.929 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.677 -8.344 -9.792 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -1.343 -7.310 -7.787 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.886 -7.053 -6.997 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.866 -9.064 -6.119 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -3.315 -9.488 -7.008 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -1.731 -11.124 -7.584 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.839 -10.067 -8.978 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.305 -8.925 -8.139 1.00 2.26 H new ATOM 0 HE3 LYS A 33 0.439 -10.216 -6.963 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 1.591 -10.783 -9.021 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.286 -11.841 -8.769 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.157 -10.589 -9.909 1.00 2.62 H new ATOM 541 N GLU A 34 -5.153 -7.077 -8.007 1.00 0.63 N ATOM 542 CA GLU A 34 -6.490 -7.321 -7.562 1.00 0.67 C ATOM 543 C GLU A 34 -7.552 -6.629 -8.346 1.00 0.69 C ATOM 544 O GLU A 34 -8.464 -7.262 -8.877 1.00 0.95 O ATOM 545 CB GLU A 34 -6.706 -6.910 -6.095 1.00 0.73 C ATOM 546 CG GLU A 34 -6.156 -7.828 -5.002 1.00 0.83 C ATOM 547 CD GLU A 34 -6.930 -9.129 -4.852 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.598 -9.556 -5.831 1.00 1.48 O ATOM 549 OE2 GLU A 34 -6.870 -9.693 -3.727 1.00 1.37 O ATOM 0 H GLU A 34 -4.745 -6.225 -7.623 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.588 -8.398 -7.701 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.263 -5.924 -5.956 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.779 -6.804 -5.933 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -5.114 -8.059 -5.223 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -6.170 -7.295 -4.051 1.00 0.83 H new ATOM 556 N GLY A 35 -7.397 -5.318 -8.599 1.00 0.63 N ATOM 557 CA GLY A 35 -8.273 -4.667 -9.523 1.00 0.68 C ATOM 558 C GLY A 35 -8.901 -3.418 -9.008 1.00 0.76 C ATOM 559 O GLY A 35 -9.724 -2.749 -9.632 1.00 1.12 O ATOM 0 H GLY A 35 -6.685 -4.721 -8.177 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.714 -4.430 -10.428 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.061 -5.364 -9.808 1.00 0.68 H new ATOM 563 N ILE A 36 -8.592 -3.100 -7.738 1.00 0.70 N ATOM 564 CA ILE A 36 -9.118 -2.030 -6.947 1.00 0.76 C ATOM 565 C ILE A 36 -8.480 -0.798 -7.490 1.00 0.71 C ATOM 566 O ILE A 36 -7.252 -0.796 -7.562 1.00 0.73 O ATOM 567 CB ILE A 36 -8.727 -2.160 -5.505 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.968 -3.565 -4.927 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.405 -1.009 -4.743 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.384 -3.646 -3.516 1.00 1.16 C ATOM 0 H ILE A 36 -7.907 -3.647 -7.216 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.207 -2.022 -6.993 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.647 -2.062 -5.391 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.036 -3.781 -4.902 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.506 -4.317 -5.567 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.144 -1.069 -3.686 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.066 -0.055 -5.147 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.487 -1.086 -4.855 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.556 -4.642 -3.108 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.313 -3.449 -3.554 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.867 -2.905 -2.879 1.00 1.16 H new ATOM 582 N PRO A 37 -9.112 0.195 -8.042 1.00 0.75 N ATOM 583 CA PRO A 37 -8.377 1.343 -8.486 1.00 0.79 C ATOM 584 C PRO A 37 -7.775 2.211 -7.435 1.00 0.75 C ATOM 585 O PRO A 37 -8.290 2.020 -6.334 1.00 0.75 O ATOM 586 CB PRO A 37 -9.413 2.084 -9.329 1.00 0.95 C ATOM 587 CG PRO A 37 -10.681 1.867 -8.488 1.00 1.02 C ATOM 588 CD PRO A 37 -10.548 0.425 -7.974 1.00 0.85 C ATOM 0 HA PRO A 37 -7.475 1.037 -9.017 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.171 3.140 -9.446 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.506 1.665 -10.331 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -10.740 2.580 -7.665 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.583 1.995 -9.086 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -10.928 0.320 -6.958 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.101 -0.279 -8.595 1.00 0.85 H new ATOM 596 N PRO A 38 -6.890 3.126 -7.698 1.00 0.81 N ATOM 597 CA PRO A 38 -6.248 3.866 -6.650 1.00 0.85 C ATOM 598 C PRO A 38 -7.040 4.798 -5.799 1.00 0.89 C ATOM 599 O PRO A 38 -6.676 5.050 -4.651 1.00 0.99 O ATOM 600 CB PRO A 38 -5.074 4.563 -7.333 1.00 1.01 C ATOM 601 CG PRO A 38 -4.588 3.540 -8.372 1.00 1.25 C ATOM 602 CD PRO A 38 -5.959 2.996 -8.807 1.00 0.98 C ATOM 0 HA PRO A 38 -5.981 3.145 -5.877 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.383 5.495 -7.805 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.288 4.812 -6.620 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.034 3.998 -9.191 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -3.944 2.772 -7.942 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.325 3.547 -9.673 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -5.873 1.951 -9.106 1.00 0.98 H new ATOM 610 N ASP A 39 -8.081 5.439 -6.360 1.00 0.96 N ATOM 611 CA ASP A 39 -9.089 6.196 -5.686 1.00 1.11 C ATOM 612 C ASP A 39 -9.668 5.486 -4.511 1.00 1.00 C ATOM 613 O ASP A 39 -9.898 6.099 -3.469 1.00 1.14 O ATOM 614 CB ASP A 39 -10.151 6.916 -6.533 1.00 1.39 C ATOM 615 CG ASP A 39 -9.421 7.984 -7.336 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.952 8.980 -6.723 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.235 7.806 -8.569 1.00 2.23 O ATOM 0 H ASP A 39 -8.228 5.425 -7.369 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.503 7.039 -5.320 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.659 6.214 -7.195 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.914 7.364 -5.897 1.00 1.39 H new ATOM 622 N GLN A 40 -9.833 4.155 -4.605 1.00 0.87 N ATOM 623 CA GLN A 40 -10.525 3.390 -3.614 1.00 0.84 C ATOM 624 C GLN A 40 -9.582 2.728 -2.667 1.00 0.67 C ATOM 625 O GLN A 40 -9.998 2.193 -1.640 1.00 0.80 O ATOM 626 CB GLN A 40 -11.341 2.335 -4.380 1.00 0.95 C ATOM 627 CG GLN A 40 -12.412 3.017 -5.233 1.00 1.32 C ATOM 628 CD GLN A 40 -13.515 2.124 -5.785 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.696 0.949 -5.469 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.277 2.695 -6.756 1.00 2.02 N ATOM 0 H GLN A 40 -9.479 3.599 -5.384 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.161 4.037 -3.010 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.681 1.744 -5.015 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.809 1.645 -3.678 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.876 3.801 -4.634 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.918 3.507 -6.072 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.125 3.669 -7.016 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.000 2.149 -7.224 1.00 2.02 H new ATOM 639 N GLN A 41 -8.257 2.819 -2.875 1.00 0.56 N ATOM 640 CA GLN A 41 -7.331 2.188 -1.986 1.00 0.51 C ATOM 641 C GLN A 41 -6.806 3.162 -0.989 1.00 0.49 C ATOM 642 O GLN A 41 -6.164 4.122 -1.415 1.00 0.65 O ATOM 643 CB GLN A 41 -6.095 1.663 -2.737 1.00 0.67 C ATOM 644 CG GLN A 41 -6.395 0.436 -3.601 1.00 0.69 C ATOM 645 CD GLN A 41 -5.119 0.059 -4.339 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.075 -0.194 -3.741 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.193 0.241 -5.685 1.00 0.61 N ATOM 0 H GLN A 41 -7.829 3.324 -3.651 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.880 1.375 -1.511 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.697 2.457 -3.369 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.318 1.411 -2.015 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.736 -0.393 -2.981 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.195 0.654 -4.309 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.090 0.449 -6.123 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.351 0.170 -6.256 1.00 0.61 H new ATOM 656 N ARG A 42 -6.905 2.863 0.318 1.00 0.47 N ATOM 657 CA ARG A 42 -6.274 3.541 1.408 1.00 0.55 C ATOM 658 C ARG A 42 -5.169 2.688 1.930 1.00 0.46 C ATOM 659 O ARG A 42 -5.342 1.570 2.413 1.00 0.52 O ATOM 660 CB ARG A 42 -7.362 3.835 2.455 1.00 0.73 C ATOM 661 CG ARG A 42 -6.810 4.157 3.844 1.00 1.04 C ATOM 662 CD ARG A 42 -7.887 4.642 4.818 1.00 1.28 C ATOM 663 NE ARG A 42 -8.433 5.938 4.325 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.706 6.350 4.596 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.531 5.838 5.554 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.137 7.466 3.939 1.00 2.78 N ATOM 0 H ARG A 42 -7.475 2.080 0.638 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.823 4.488 1.110 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.967 4.674 2.111 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -8.025 2.973 2.528 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.331 3.268 4.254 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -6.038 4.922 3.754 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.684 3.903 4.898 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.466 4.765 5.816 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.832 6.541 3.763 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.210 5.074 6.149 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.469 6.219 5.676 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.517 7.945 3.286 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.079 7.821 4.101 1.00 2.78 H new ATOM 680 N LEU A 43 -3.933 3.206 1.818 1.00 0.46 N ATOM 681 CA LEU A 43 -2.741 2.540 2.240 1.00 0.42 C ATOM 682 C LEU A 43 -2.203 3.107 3.509 1.00 0.43 C ATOM 683 O LEU A 43 -1.881 4.293 3.536 1.00 0.55 O ATOM 684 CB LEU A 43 -1.678 2.487 1.131 1.00 0.55 C ATOM 685 CG LEU A 43 -1.887 1.546 -0.068 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.544 1.423 -0.809 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.290 0.125 0.362 1.00 1.12 C ATOM 0 H LEU A 43 -3.757 4.127 1.417 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.019 1.507 2.450 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.564 3.497 0.738 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.731 2.217 1.598 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.683 1.964 -0.684 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.661 0.760 -1.666 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.226 2.408 -1.152 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.208 1.014 -0.134 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.425 -0.498 -0.522 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.507 -0.301 0.990 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.224 0.166 0.923 1.00 1.12 H new ATOM 699 N ILE A 44 -2.187 2.288 4.576 1.00 0.42 N ATOM 700 CA ILE A 44 -1.727 2.597 5.895 1.00 0.46 C ATOM 701 C ILE A 44 -0.475 1.924 6.339 1.00 0.42 C ATOM 702 O ILE A 44 -0.274 0.714 6.234 1.00 0.53 O ATOM 703 CB ILE A 44 -2.764 2.482 6.973 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.089 3.194 6.653 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.214 2.927 8.339 1.00 1.38 C ATOM 706 CD1 ILE A 44 -3.928 4.691 6.399 1.00 1.27 C ATOM 0 H ILE A 44 -2.525 1.328 4.508 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.484 3.651 5.761 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.004 1.420 7.023 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.539 2.731 5.775 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.782 3.046 7.482 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.994 2.830 9.094 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.365 2.300 8.611 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.893 3.967 8.281 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -4.901 5.130 6.180 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -3.507 5.167 7.284 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.261 4.847 5.551 1.00 1.27 H new ATOM 718 N PHE A 45 0.504 2.732 6.788 1.00 0.42 N ATOM 719 CA PHE A 45 1.673 2.106 7.323 1.00 0.46 C ATOM 720 C PHE A 45 1.863 2.735 8.661 1.00 0.68 C ATOM 721 O PHE A 45 2.308 3.870 8.826 1.00 1.50 O ATOM 722 CB PHE A 45 2.921 2.419 6.481 1.00 0.56 C ATOM 723 CG PHE A 45 4.191 1.839 7.000 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.318 0.470 7.020 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.104 2.558 7.735 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.417 -0.100 7.618 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.166 2.021 8.425 1.00 1.33 C ATOM 728 CZ PHE A 45 6.353 0.667 8.270 1.00 1.02 C ATOM 0 H PHE A 45 0.494 3.752 6.784 1.00 0.42 H new ATOM 0 HA PHE A 45 1.549 1.023 7.348 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.759 2.052 5.468 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.034 3.501 6.414 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.560 -0.153 6.569 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.977 3.630 7.774 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.547 -1.171 7.575 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.811 2.623 9.048 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.244 0.202 8.665 1.00 1.02 H new ATOM 738 N ALA A 46 1.475 1.897 9.638 1.00 0.81 N ATOM 739 CA ALA A 46 1.547 2.260 11.019 1.00 0.96 C ATOM 740 C ALA A 46 0.680 3.437 11.307 1.00 0.97 C ATOM 741 O ALA A 46 -0.539 3.440 11.142 1.00 1.21 O ATOM 742 CB ALA A 46 3.025 2.278 11.445 1.00 1.20 C ATOM 0 H ALA A 46 1.108 0.960 9.469 1.00 0.81 H new ATOM 0 HA ALA A 46 1.104 1.522 11.687 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.097 2.553 12.497 1.00 1.20 H new ATOM 0 HB2 ALA A 46 3.458 1.288 11.298 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.569 3.005 10.842 1.00 1.20 H new ATOM 748 N GLY A 47 1.301 4.551 11.733 1.00 0.99 N ATOM 749 CA GLY A 47 0.597 5.672 12.273 1.00 1.10 C ATOM 750 C GLY A 47 0.170 6.597 11.186 1.00 1.03 C ATOM 751 O GLY A 47 -0.806 7.332 11.329 1.00 1.30 O ATOM 0 H GLY A 47 2.313 4.676 11.702 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -0.275 5.327 12.828 1.00 1.10 H new ATOM 0 HA3 GLY A 47 1.235 6.203 12.980 1.00 1.10 H new ATOM 755 N LYS A 48 0.977 6.527 10.112 1.00 0.98 N ATOM 756 CA LYS A 48 0.771 7.337 8.952 1.00 1.05 C ATOM 757 C LYS A 48 0.015 6.686 7.845 1.00 0.84 C ATOM 758 O LYS A 48 0.170 5.517 7.495 1.00 0.81 O ATOM 759 CB LYS A 48 2.143 7.687 8.353 1.00 1.42 C ATOM 760 CG LYS A 48 3.092 8.397 9.319 1.00 1.61 C ATOM 761 CD LYS A 48 4.546 8.415 8.843 1.00 1.87 C ATOM 762 CE LYS A 48 5.588 8.530 9.958 1.00 2.22 C ATOM 763 NZ LYS A 48 5.367 9.703 10.833 1.00 2.55 N ATOM 0 H LYS A 48 1.781 5.902 10.048 1.00 0.98 H new ATOM 0 HA LYS A 48 0.190 8.189 9.305 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.618 6.770 8.004 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.993 8.321 7.479 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.752 9.423 9.462 1.00 1.61 H new ATOM 0 HG3 LYS A 48 3.042 7.906 10.291 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.739 7.503 8.278 1.00 1.87 H new ATOM 0 HD3 LYS A 48 4.678 9.250 8.155 1.00 1.87 H new ATOM 0 HE2 LYS A 48 5.568 7.623 10.562 1.00 2.22 H new ATOM 0 HE3 LYS A 48 6.582 8.596 9.515 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.111 9.740 11.559 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.396 10.572 10.263 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.438 9.622 11.294 1.00 2.55 H new ATOM 777 N GLN A 49 -0.857 7.531 7.268 1.00 0.84 N ATOM 778 CA GLN A 49 -1.644 7.282 6.101 1.00 0.80 C ATOM 779 C GLN A 49 -0.821 7.746 4.949 1.00 0.72 C ATOM 780 O GLN A 49 -0.195 8.804 4.911 1.00 0.83 O ATOM 781 CB GLN A 49 -3.044 7.895 6.270 1.00 1.03 C ATOM 782 CG GLN A 49 -3.943 7.840 5.034 1.00 1.67 C ATOM 783 CD GLN A 49 -3.598 8.855 3.953 1.00 1.92 C ATOM 784 OE1 GLN A 49 -3.382 10.102 4.455 1.00 2.24 O flip ATOM 785 NE2 GLN A 49 -3.547 8.700 2.734 1.00 2.48 N flip ATOM 0 H GLN A 49 -1.024 8.462 7.649 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.873 6.232 5.919 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.549 7.382 7.088 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -2.931 8.937 6.569 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.888 6.839 4.605 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.976 7.997 5.345 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -3.705 7.777 2.330 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -3.347 9.495 2.127 1.00 2.48 H new ATOM 794 N LEU A 50 -0.671 6.832 3.974 1.00 0.69 N ATOM 795 CA LEU A 50 0.239 7.068 2.897 1.00 0.66 C ATOM 796 C LEU A 50 -0.365 7.891 1.812 1.00 0.72 C ATOM 797 O LEU A 50 -1.339 7.500 1.170 1.00 0.90 O ATOM 798 CB LEU A 50 0.789 5.760 2.304 1.00 0.65 C ATOM 799 CG LEU A 50 1.321 4.821 3.399 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.907 3.536 2.789 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.427 5.507 4.218 1.00 0.74 C ATOM 0 H LEU A 50 -1.171 5.944 3.930 1.00 0.69 H new ATOM 0 HA LEU A 50 1.066 7.628 3.333 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.003 5.256 1.742 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.589 5.988 1.599 1.00 0.65 H new ATOM 0 HG LEU A 50 0.478 4.573 4.043 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.276 2.890 3.586 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.132 3.013 2.228 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.729 3.793 2.120 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.788 4.823 4.987 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.251 5.780 3.559 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.027 6.405 4.690 1.00 0.74 H new ATOM 813 N GLU A 51 0.262 9.069 1.641 1.00 0.70 N ATOM 814 CA GLU A 51 -0.004 9.985 0.575 1.00 0.76 C ATOM 815 C GLU A 51 0.367 9.627 -0.823 1.00 0.77 C ATOM 816 O GLU A 51 1.472 9.113 -0.990 1.00 1.23 O ATOM 817 CB GLU A 51 0.510 11.376 0.981 1.00 0.88 C ATOM 818 CG GLU A 51 -0.189 11.798 2.275 1.00 1.35 C ATOM 819 CD GLU A 51 0.234 13.197 2.699 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.124 13.764 2.010 1.00 1.94 O ATOM 821 OE2 GLU A 51 -0.330 13.755 3.678 1.00 1.89 O ATOM 0 H GLU A 51 0.989 9.398 2.276 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.089 9.951 0.475 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.590 11.353 1.125 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.310 12.099 0.190 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.269 11.769 2.134 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.048 11.088 3.067 1.00 1.35 H new ATOM 828 N ASP A 52 -0.422 9.907 -1.875 1.00 0.66 N ATOM 829 CA ASP A 52 -0.223 9.521 -3.238 1.00 0.65 C ATOM 830 C ASP A 52 1.059 9.889 -3.903 1.00 0.60 C ATOM 831 O ASP A 52 1.760 9.053 -4.470 1.00 0.62 O ATOM 832 CB ASP A 52 -1.366 10.030 -4.133 1.00 0.81 C ATOM 833 CG ASP A 52 -2.772 9.699 -3.656 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.280 10.381 -2.726 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.420 8.714 -4.101 1.00 1.44 O ATOM 0 H ASP A 52 -1.276 10.453 -1.760 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.195 8.436 -3.142 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.278 11.113 -4.223 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.233 9.615 -5.132 1.00 0.81 H new ATOM 840 N GLY A 53 1.277 11.216 -3.932 1.00 0.68 N ATOM 841 CA GLY A 53 2.499 11.817 -4.370 1.00 0.73 C ATOM 842 C GLY A 53 3.556 11.917 -3.325 1.00 0.72 C ATOM 843 O GLY A 53 4.098 12.993 -3.081 1.00 0.97 O ATOM 0 H GLY A 53 0.576 11.896 -3.639 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.890 11.241 -5.209 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.282 12.818 -4.744 1.00 0.73 H new ATOM 847 N ARG A 54 3.955 10.742 -2.806 1.00 0.64 N ATOM 848 CA ARG A 54 5.160 10.613 -2.047 1.00 0.63 C ATOM 849 C ARG A 54 5.815 9.363 -2.524 1.00 0.59 C ATOM 850 O ARG A 54 5.322 8.555 -3.308 1.00 0.62 O ATOM 851 CB ARG A 54 4.905 10.566 -0.530 1.00 0.69 C ATOM 852 CG ARG A 54 4.030 11.721 -0.038 1.00 0.82 C ATOM 853 CD ARG A 54 4.722 13.086 -0.066 1.00 1.18 C ATOM 854 NE ARG A 54 3.756 13.997 0.610 1.00 1.50 N ATOM 855 CZ ARG A 54 3.710 15.359 0.692 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.691 16.121 0.127 1.00 2.48 N ATOM 857 NH2 ARG A 54 2.659 15.921 1.359 1.00 2.49 N ATOM 0 H ARG A 54 3.435 9.871 -2.914 1.00 0.64 H new ATOM 0 HA ARG A 54 5.796 11.485 -2.198 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.426 9.620 -0.276 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.860 10.591 -0.005 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.131 11.769 -0.653 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.708 11.510 0.982 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.678 13.059 0.457 1.00 1.18 H new ATOM 0 HD3 ARG A 54 4.927 13.408 -1.087 1.00 1.18 H new ATOM 0 HE ARG A 54 2.997 13.520 1.096 1.00 1.50 H new ATOM 0 HH11 ARG A 54 5.467 15.674 -0.361 1.00 2.48 H new ATOM 0 HH12 ARG A 54 4.649 17.138 0.193 1.00 2.48 H new ATOM 0 HH21 ARG A 54 1.942 15.326 1.775 1.00 2.49 H new ATOM 0 HH22 ARG A 54 2.591 16.935 1.441 1.00 2.49 H new ATOM 871 N THR A 55 6.999 9.029 -1.980 1.00 0.63 N ATOM 872 CA THR A 55 7.654 7.773 -2.180 1.00 0.61 C ATOM 873 C THR A 55 7.596 7.041 -0.883 1.00 0.59 C ATOM 874 O THR A 55 7.051 7.425 0.150 1.00 0.64 O ATOM 875 CB THR A 55 9.070 7.879 -2.666 1.00 0.68 C ATOM 876 OG1 THR A 55 10.003 8.540 -1.824 1.00 0.75 O ATOM 877 CG2 THR A 55 9.118 8.761 -3.925 1.00 0.76 C ATOM 0 H THR A 55 7.522 9.661 -1.375 1.00 0.63 H new ATOM 0 HA THR A 55 7.135 7.241 -2.977 1.00 0.61 H new ATOM 0 HB THR A 55 9.346 6.830 -2.772 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.745 9.480 -1.725 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.147 8.837 -4.277 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.500 8.316 -4.705 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.741 9.756 -3.687 1.00 0.76 H new ATOM 885 N LEU A 56 8.108 5.798 -0.910 1.00 0.58 N ATOM 886 CA LEU A 56 8.235 4.891 0.189 1.00 0.59 C ATOM 887 C LEU A 56 9.367 5.331 1.054 1.00 0.64 C ATOM 888 O LEU A 56 9.353 5.156 2.271 1.00 0.70 O ATOM 889 CB LEU A 56 8.564 3.454 -0.247 1.00 0.60 C ATOM 890 CG LEU A 56 7.365 2.757 -0.911 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.741 1.423 -1.579 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.119 2.529 -0.038 1.00 1.03 C ATOM 0 H LEU A 56 8.463 5.394 -1.776 1.00 0.58 H new ATOM 0 HA LEU A 56 7.273 4.897 0.702 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.403 3.471 -0.943 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.882 2.877 0.621 1.00 0.60 H new ATOM 0 HG LEU A 56 7.082 3.499 -1.657 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.853 0.979 -2.030 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.490 1.601 -2.351 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.146 0.743 -0.830 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.349 2.030 -0.626 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.383 1.907 0.817 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.741 3.489 0.315 1.00 1.03 H new ATOM 904 N SER A 57 10.434 5.907 0.472 1.00 0.68 N ATOM 905 CA SER A 57 11.645 6.491 0.960 1.00 0.75 C ATOM 906 C SER A 57 11.324 7.575 1.930 1.00 0.76 C ATOM 907 O SER A 57 11.823 7.724 3.043 1.00 0.84 O ATOM 908 CB SER A 57 12.600 6.950 -0.155 1.00 0.84 C ATOM 909 OG SER A 57 13.876 7.288 0.370 1.00 1.19 O ATOM 0 H SER A 57 10.436 5.970 -0.546 1.00 0.68 H new ATOM 0 HA SER A 57 12.201 5.713 1.483 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.707 6.157 -0.896 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.175 7.812 -0.670 1.00 0.84 H new ATOM 0 HG SER A 57 14.464 7.575 -0.359 1.00 1.19 H new ATOM 915 N ASP A 58 10.339 8.427 1.594 1.00 0.75 N ATOM 916 CA ASP A 58 9.766 9.495 2.353 1.00 0.78 C ATOM 917 C ASP A 58 9.176 9.177 3.684 1.00 0.77 C ATOM 918 O ASP A 58 9.245 9.859 4.705 1.00 0.86 O ATOM 919 CB ASP A 58 8.803 10.390 1.553 1.00 0.83 C ATOM 920 CG ASP A 58 9.430 10.879 0.255 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.529 11.483 0.379 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.776 10.606 -0.786 1.00 1.86 O ATOM 0 H ASP A 58 9.893 8.355 0.679 1.00 0.75 H new ATOM 0 HA ASP A 58 10.676 10.050 2.584 1.00 0.78 H new ATOM 0 HB2 ASP A 58 7.892 9.835 1.330 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.513 11.247 2.162 1.00 0.83 H new ATOM 927 N TYR A 59 8.496 8.016 3.695 1.00 0.72 N ATOM 928 CA TYR A 59 7.821 7.414 4.802 1.00 0.73 C ATOM 929 C TYR A 59 8.648 6.383 5.490 1.00 0.76 C ATOM 930 O TYR A 59 8.308 5.855 6.548 1.00 0.89 O ATOM 931 CB TYR A 59 6.534 6.726 4.313 1.00 0.73 C ATOM 932 CG TYR A 59 5.444 7.712 4.074 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.079 8.546 5.104 1.00 0.74 C ATOM 934 CD2 TYR A 59 4.946 7.867 2.801 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.093 9.480 4.887 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.983 8.834 2.633 1.00 0.70 C ATOM 937 CZ TYR A 59 3.520 9.639 3.647 1.00 0.74 C ATOM 938 OH TYR A 59 2.625 10.726 3.554 1.00 0.86 O ATOM 0 H TYR A 59 8.413 7.449 2.851 1.00 0.72 H new ATOM 0 HA TYR A 59 7.607 8.217 5.507 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.740 6.180 3.393 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.208 5.994 5.052 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.559 8.469 6.068 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.293 7.261 1.977 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.762 10.101 5.707 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.566 8.969 1.646 1.00 0.70 H new ATOM 0 HH TYR A 59 3.077 11.486 3.132 1.00 0.86 H new ATOM 948 N ASN A 60 9.850 6.170 4.925 1.00 0.74 N ATOM 949 CA ASN A 60 10.875 5.251 5.313 1.00 0.79 C ATOM 950 C ASN A 60 10.549 3.798 5.372 1.00 0.75 C ATOM 951 O ASN A 60 10.831 3.107 6.349 1.00 0.86 O ATOM 952 CB ASN A 60 11.540 5.689 6.629 1.00 0.95 C ATOM 953 CG ASN A 60 12.238 7.001 6.301 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.842 8.147 6.504 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.439 6.820 5.689 1.00 1.83 N ATOM 0 H ASN A 60 10.132 6.704 4.103 1.00 0.74 H new ATOM 0 HA ASN A 60 11.558 5.316 4.466 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.801 5.822 7.419 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.251 4.941 6.980 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.995 7.628 5.407 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.784 5.877 5.512 1.00 1.83 H new ATOM 962 N ILE A 61 9.810 3.270 4.380 1.00 0.67 N ATOM 963 CA ILE A 61 9.427 1.894 4.327 1.00 0.65 C ATOM 964 C ILE A 61 10.423 1.155 3.501 1.00 0.66 C ATOM 965 O ILE A 61 10.571 1.316 2.291 1.00 0.75 O ATOM 966 CB ILE A 61 8.126 1.866 3.581 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.078 2.668 4.370 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.753 0.412 3.249 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.737 2.812 3.651 1.00 0.82 C ATOM 0 H ILE A 61 9.469 3.818 3.590 1.00 0.67 H new ATOM 0 HA ILE A 61 9.359 1.454 5.322 1.00 0.65 H new ATOM 0 HB ILE A 61 8.195 2.360 2.612 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.913 2.183 5.332 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.476 3.661 4.578 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.807 0.394 2.707 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.534 -0.032 2.632 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.653 -0.158 4.173 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.052 3.390 4.271 1.00 0.82 H new ATOM 0 HD12 ILE A 61 5.887 3.325 2.701 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.315 1.824 3.467 1.00 0.82 H new ATOM 981 N GLN A 62 11.124 0.256 4.216 1.00 0.67 N ATOM 982 CA GLN A 62 12.155 -0.619 3.752 1.00 0.70 C ATOM 983 C GLN A 62 11.674 -2.011 3.532 1.00 0.62 C ATOM 984 O GLN A 62 10.487 -2.336 3.513 1.00 0.64 O ATOM 985 CB GLN A 62 13.333 -0.687 4.740 1.00 0.85 C ATOM 986 CG GLN A 62 14.277 0.496 4.518 1.00 1.27 C ATOM 987 CD GLN A 62 15.552 0.270 5.319 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.895 1.157 6.101 1.00 2.08 O ATOM 989 NE2 GLN A 62 16.254 -0.869 5.078 1.00 2.16 N ATOM 0 H GLN A 62 10.950 0.132 5.213 1.00 0.67 H new ATOM 0 HA GLN A 62 12.478 -0.193 2.802 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.959 -0.677 5.764 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.875 -1.624 4.608 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.511 0.597 3.458 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.797 1.424 4.828 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.899 -1.556 4.413 1.00 2.16 H new ATOM 0 HE22 GLN A 62 17.136 -1.037 5.562 1.00 2.16 H new ATOM 998 N LYS A 63 12.565 -2.975 3.237 1.00 0.64 N ATOM 999 CA LYS A 63 12.201 -4.354 3.134 1.00 0.62 C ATOM 1000 C LYS A 63 11.330 -4.987 4.164 1.00 0.59 C ATOM 1001 O LYS A 63 11.320 -4.553 5.314 1.00 0.66 O ATOM 1002 CB LYS A 63 13.496 -5.170 2.977 1.00 0.74 C ATOM 1003 CG LYS A 63 14.294 -5.338 4.272 1.00 0.89 C ATOM 1004 CD LYS A 63 15.265 -6.520 4.248 1.00 1.11 C ATOM 1005 CE LYS A 63 16.205 -6.516 5.454 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.095 -7.696 5.382 1.00 2.12 N ATOM 0 H LYS A 63 13.554 -2.794 3.067 1.00 0.64 H new ATOM 0 HA LYS A 63 11.534 -4.366 2.272 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.245 -6.157 2.588 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.129 -4.686 2.234 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.854 -4.423 4.464 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.599 -5.467 5.102 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.700 -7.452 4.232 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.853 -6.487 3.331 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.796 -5.600 5.466 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.629 -6.536 6.379 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.736 -7.697 6.201 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.522 -8.564 5.389 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.653 -7.657 4.505 1.00 2.12 H new ATOM 1020 N GLU A 64 10.578 -6.014 3.728 1.00 0.57 N ATOM 1021 CA GLU A 64 9.760 -6.830 4.570 1.00 0.58 C ATOM 1022 C GLU A 64 8.839 -6.074 5.465 1.00 0.56 C ATOM 1023 O GLU A 64 8.562 -6.451 6.603 1.00 0.70 O ATOM 1024 CB GLU A 64 10.698 -7.706 5.416 1.00 0.72 C ATOM 1025 CG GLU A 64 11.485 -8.731 4.598 1.00 0.96 C ATOM 1026 CD GLU A 64 12.299 -9.718 5.423 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.243 -9.334 6.165 1.00 1.71 O ATOM 1028 OE2 GLU A 64 11.958 -10.912 5.211 1.00 1.69 O ATOM 0 H GLU A 64 10.539 -6.287 2.746 1.00 0.57 H new ATOM 0 HA GLU A 64 9.109 -7.416 3.922 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.399 -7.063 5.948 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.110 -8.230 6.170 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.787 -9.289 3.974 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.158 -8.199 3.926 1.00 0.96 H new ATOM 1035 N SER A 65 8.356 -4.946 4.915 1.00 0.51 N ATOM 1036 CA SER A 65 7.526 -4.097 5.711 1.00 0.51 C ATOM 1037 C SER A 65 6.098 -4.477 5.512 1.00 0.43 C ATOM 1038 O SER A 65 5.707 -4.726 4.373 1.00 0.50 O ATOM 1039 CB SER A 65 7.667 -2.651 5.204 1.00 0.65 C ATOM 1040 OG SER A 65 8.909 -2.057 5.547 1.00 1.04 O ATOM 0 H SER A 65 8.530 -4.631 3.961 1.00 0.51 H new ATOM 0 HA SER A 65 7.819 -4.190 6.757 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.554 -2.640 4.120 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.857 -2.048 5.615 1.00 0.65 H new ATOM 0 HG SER A 65 9.528 -2.133 4.791 1.00 1.04 H new ATOM 1046 N THR A 66 5.332 -4.520 6.617 1.00 0.45 N ATOM 1047 CA THR A 66 3.935 -4.810 6.538 1.00 0.45 C ATOM 1048 C THR A 66 3.149 -3.568 6.292 1.00 0.43 C ATOM 1049 O THR A 66 3.013 -2.689 7.141 1.00 0.58 O ATOM 1050 CB THR A 66 3.352 -5.536 7.714 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.064 -6.741 7.956 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.913 -5.907 7.320 1.00 0.78 C ATOM 0 H THR A 66 5.679 -4.354 7.562 1.00 0.45 H new ATOM 0 HA THR A 66 3.858 -5.499 5.697 1.00 0.45 H new ATOM 0 HB THR A 66 3.399 -4.914 8.608 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.673 -7.203 8.727 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.437 -6.441 8.142 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.350 -4.999 7.102 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.931 -6.544 6.436 1.00 0.78 H new ATOM 1060 N LEU A 67 2.528 -3.392 5.112 1.00 0.38 N ATOM 1061 CA LEU A 67 1.606 -2.343 4.801 1.00 0.38 C ATOM 1062 C LEU A 67 0.237 -2.849 5.100 1.00 0.37 C ATOM 1063 O LEU A 67 0.007 -4.057 5.040 1.00 0.50 O ATOM 1064 CB LEU A 67 1.785 -1.880 3.346 1.00 0.46 C ATOM 1065 CG LEU A 67 2.852 -0.795 3.127 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.275 -1.325 3.376 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.718 -0.213 1.710 1.00 1.31 C ATOM 0 H LEU A 67 2.680 -4.023 4.325 1.00 0.38 H new ATOM 0 HA LEU A 67 1.788 -1.456 5.408 1.00 0.38 H new ATOM 0 HB2 LEU A 67 2.041 -2.746 2.736 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.829 -1.504 2.982 1.00 0.46 H new ATOM 0 HG LEU A 67 2.682 -0.002 3.856 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.996 -0.524 3.210 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.357 -1.679 4.404 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.482 -2.148 2.691 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.476 0.556 1.559 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.855 -1.007 0.976 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.728 0.226 1.589 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.771 -1.966 5.205 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.125 -2.333 5.487 1.00 0.37 C ATOM 1081 C HIS A 68 -3.040 -1.714 4.488 1.00 0.35 C ATOM 1082 O HIS A 68 -3.148 -0.502 4.306 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.532 -2.033 6.940 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.563 -2.453 8.006 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.641 -1.718 8.721 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.425 -3.656 8.627 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.058 -2.443 9.636 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.470 -3.652 9.622 1.00 1.51 N ATOM 0 H HIS A 68 -0.640 -0.961 5.090 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.209 -3.416 5.391 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.698 -0.960 7.033 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.487 -2.521 7.135 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.006 -4.528 8.366 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.878 -2.099 10.249 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.220 -4.432 10.229 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.692 -2.611 3.727 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.702 -2.248 2.783 1.00 0.38 C ATOM 1098 C LEU A 69 -6.099 -2.017 3.249 1.00 0.41 C ATOM 1099 O LEU A 69 -6.691 -2.926 3.830 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.613 -3.231 1.605 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.440 -3.060 0.319 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.538 -1.619 -0.208 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.022 -4.039 -0.790 1.00 1.14 C ATOM 0 H LEU A 69 -3.512 -3.614 3.769 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.463 -1.224 2.497 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.567 -3.259 1.301 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.856 -4.216 2.003 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.453 -3.317 0.629 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.141 -1.604 -1.116 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -6.004 -0.986 0.547 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.539 -1.244 -0.429 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.639 -3.873 -1.673 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -3.974 -3.876 -1.043 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.156 -5.063 -0.441 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.591 -0.765 3.233 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.912 -0.455 3.684 1.00 0.56 C ATOM 1117 C VAL A 70 -8.702 -0.013 2.501 1.00 0.55 C ATOM 1118 O VAL A 70 -8.122 0.601 1.608 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.932 0.622 4.729 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.306 1.056 5.268 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.074 0.153 5.916 1.00 0.97 C ATOM 0 H VAL A 70 -6.064 0.043 2.902 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.337 -1.346 4.146 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.548 1.506 4.220 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.173 1.839 6.015 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.915 1.436 4.448 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.805 0.201 5.724 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.073 0.920 6.690 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.487 -0.771 6.321 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.053 -0.024 5.579 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.000 -0.322 2.332 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.818 0.099 1.238 1.00 0.84 C ATOM 1133 C LEU A 71 -11.487 1.379 1.602 1.00 0.85 C ATOM 1134 O LEU A 71 -12.144 1.503 2.635 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.914 -0.967 1.081 1.00 1.26 C ATOM 1136 CG LEU A 71 -13.042 -0.568 0.114 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.479 -0.295 -1.291 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -13.943 -1.815 0.119 1.00 2.78 C ATOM 0 H LEU A 71 -10.508 -0.901 3.000 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.228 0.228 0.331 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.458 -1.893 0.729 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.346 -1.176 2.060 1.00 1.26 H new ATOM 0 HG LEU A 71 -13.566 0.343 0.402 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -13.292 -0.014 -1.961 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.754 0.517 -1.241 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.992 -1.194 -1.669 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -14.794 -1.652 -0.542 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -13.373 -2.677 -0.229 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -14.301 -2.001 1.132 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.356 2.387 0.721 1.00 0.92 N ATOM 1151 CA ARG A 72 -11.857 3.723 0.818 1.00 1.10 C ATOM 1152 C ARG A 72 -13.148 3.792 0.077 1.00 1.35 C ATOM 1153 O ARG A 72 -13.361 3.249 -1.006 1.00 1.56 O ATOM 1154 CB ARG A 72 -10.875 4.700 0.149 1.00 1.34 C ATOM 1155 CG ARG A 72 -10.998 6.126 0.689 1.00 1.65 C ATOM 1156 CD ARG A 72 -9.947 7.051 0.074 1.00 1.99 C ATOM 1157 NE ARG A 72 -10.293 8.445 0.468 1.00 2.54 N ATOM 1158 CZ ARG A 72 -9.757 9.661 0.153 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -8.752 9.826 -0.756 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -10.323 10.734 0.780 1.00 3.75 N ATOM 0 H ARG A 72 -10.844 2.248 -0.150 1.00 0.92 H new ATOM 0 HA ARG A 72 -11.985 3.988 1.867 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -9.856 4.345 0.302 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.052 4.707 -0.926 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -11.994 6.513 0.475 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -10.886 6.116 1.773 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -8.950 6.788 0.429 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -9.936 6.951 -1.011 1.00 1.99 H new ATOM 0 HE ARG A 72 -11.091 8.503 1.101 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -8.363 9.016 -1.239 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -8.390 10.759 -0.952 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -11.093 10.595 1.434 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -9.975 11.675 0.595 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.042 4.468 0.818 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.318 4.794 0.260 1.00 1.93 C ATOM 1176 C LEU A 73 -15.550 6.257 0.106 1.00 2.13 C ATOM 1177 O LEU A 73 -14.841 7.066 0.703 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.551 4.132 0.899 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.435 2.717 1.489 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -16.090 1.667 0.420 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -15.575 2.552 2.754 1.00 3.14 C ATOM 0 H LEU A 73 -13.890 4.782 1.777 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.227 4.339 -0.726 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.898 4.790 1.696 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.336 4.106 0.143 1.00 2.23 H new ATOM 0 HG LEU A 73 -17.445 2.531 1.855 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -16.019 0.684 0.885 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -16.870 1.653 -0.341 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -15.136 1.919 -0.043 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -15.579 1.507 3.063 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -14.552 2.864 2.542 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.983 3.169 3.555 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.546 6.691 -0.687 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.097 8.010 -0.682 1.00 2.55 C ATOM 1195 C ARG A 74 -17.818 8.379 0.568 1.00 2.58 C ATOM 1196 O ARG A 74 -19.036 8.550 0.610 1.00 3.08 O ATOM 1197 CB ARG A 74 -17.925 8.208 -1.963 1.00 3.29 C ATOM 1198 CG ARG A 74 -17.270 7.928 -3.317 1.00 4.01 C ATOM 1199 CD ARG A 74 -15.895 8.561 -3.530 1.00 4.67 C ATOM 1200 NE ARG A 74 -15.337 8.201 -4.865 1.00 5.36 N ATOM 1201 CZ ARG A 74 -14.197 8.813 -5.301 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -13.737 10.004 -4.819 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -13.373 8.119 -6.139 1.00 6.80 N ATOM 0 H ARG A 74 -16.993 6.083 -1.373 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.270 8.720 -0.686 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -18.808 7.573 -1.886 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -18.275 9.240 -1.973 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -17.176 6.849 -3.439 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -17.938 8.280 -4.103 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -15.974 9.645 -3.446 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -15.214 8.229 -2.747 1.00 4.67 H new ATOM 0 HE ARG A 74 -15.802 7.504 -5.447 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -14.254 10.492 -4.088 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -12.876 10.406 -5.190 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -13.616 7.170 -6.423 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -12.514 8.549 -6.482 1.00 6.80 H new ATOM 1217 N GLY A 75 -17.101 8.454 1.704 1.00 2.73 N ATOM 1218 CA GLY A 75 -17.539 8.430 3.065 1.00 3.22 C ATOM 1219 C GLY A 75 -16.586 7.824 4.037 1.00 3.16 C ATOM 1220 O GLY A 75 -16.619 6.609 4.217 1.00 3.57 O ATOM 0 H GLY A 75 -16.086 8.543 1.657 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -17.749 9.453 3.379 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -18.480 7.882 3.116 1.00 3.22 H new ATOM 1224 N GLY A 76 -15.680 8.594 4.665 1.00 3.14 N ATOM 1225 CA GLY A 76 -14.775 8.339 5.743 1.00 3.37 C ATOM 1226 C GLY A 76 -13.410 7.753 5.410 1.00 3.48 C ATOM 1227 O GLY A 76 -12.605 8.411 4.699 1.00 3.87 O ATOM 1228 OXT GLY A 76 -13.120 6.598 5.822 1.00 3.70 O ATOM 0 H GLY A 76 -15.570 9.560 4.357 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -14.614 9.278 6.273 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -15.268 7.661 6.439 1.00 3.37 H new TER 1232 GLY A 76