USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 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 31 HIS : no HD1:sc= -0.0721 X(o=-0.16,f=-0.36) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= -0.0916 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -65:sc= 1.2 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0741 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -141:sc= -0.0456 (180deg=-0.611) USER MOD Single : A 32 ASN : amide:sc= -0.482 X(o=-0.48,f=-0.36) USER MOD Single : A 39 MET CE :methyl -136:sc= -1.02 (180deg=-2.07!) USER MOD Single : A 43 ASN : amide:sc= 0.655 K(o=0.65,f=-6.4!) USER MOD Single : A 46 THR OG1 : rot 165:sc= 0.894 USER MOD Single : A 49 GLN : amide:sc= 0.391 K(o=0.39,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -8.309 -5.838 -7.361 1.00 0.00 N ATOM 33 CA ARG A 3 -7.361 -6.477 -6.467 1.00 0.00 C ATOM 34 C ARG A 3 -7.002 -5.408 -5.448 1.00 0.00 C ATOM 35 O ARG A 3 -6.508 -4.340 -5.823 1.00 0.00 O ATOM 36 CB ARG A 3 -6.141 -6.957 -7.280 1.00 0.00 C ATOM 37 CG ARG A 3 -5.321 -8.086 -6.640 1.00 0.00 C ATOM 38 CD ARG A 3 -4.706 -7.804 -5.255 1.00 0.00 C ATOM 39 NE ARG A 3 -5.283 -8.695 -4.238 1.00 0.00 N ATOM 40 CZ ARG A 3 -5.019 -10.008 -4.153 1.00 0.00 C ATOM 41 NH1 ARG A 3 -3.954 -10.552 -4.726 1.00 0.00 N ATOM 42 NH2 ARG A 3 -5.851 -10.795 -3.490 1.00 0.00 N ATOM 0 HA ARG A 3 -7.758 -7.360 -5.966 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.487 -7.293 -8.257 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.482 -6.105 -7.450 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.962 -8.964 -6.554 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.513 -8.347 -7.323 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -3.626 -7.943 -5.296 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.883 -6.765 -4.978 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.923 -8.290 -3.555 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -3.304 -9.968 -5.252 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -3.785 -11.554 -4.640 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.683 -10.402 -3.050 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.660 -11.794 -3.419 1.00 0.00 H new ATOM 56 N ARG A 4 -7.249 -5.668 -4.168 1.00 0.00 N ATOM 57 CA ARG A 4 -6.849 -4.795 -3.070 1.00 0.00 C ATOM 58 C ARG A 4 -6.045 -5.598 -2.065 1.00 0.00 C ATOM 59 O ARG A 4 -6.117 -6.829 -2.069 1.00 0.00 O ATOM 60 CB ARG A 4 -8.100 -4.148 -2.446 1.00 0.00 C ATOM 61 CG ARG A 4 -8.464 -2.845 -3.183 1.00 0.00 C ATOM 62 CD ARG A 4 -9.897 -2.631 -3.655 1.00 0.00 C ATOM 63 NE ARG A 4 -10.856 -2.419 -2.566 1.00 0.00 N ATOM 64 CZ ARG A 4 -12.058 -2.999 -2.474 1.00 0.00 C ATOM 65 NH1 ARG A 4 -12.459 -3.885 -3.370 1.00 0.00 N ATOM 66 NH2 ARG A 4 -12.897 -2.676 -1.497 1.00 0.00 N ATOM 0 H ARG A 4 -7.742 -6.506 -3.859 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.213 -3.986 -3.430 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.937 -4.844 -2.493 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.919 -3.937 -1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.208 -2.014 -2.525 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.817 -2.771 -4.057 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.924 -1.770 -4.323 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.210 -3.497 -4.238 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.585 -1.779 -1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.848 -4.136 -4.147 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.379 -4.317 -3.284 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.628 -1.977 -0.804 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.810 -3.126 -1.439 1.00 0.00 H new ATOM 80 N VAL A 5 -5.286 -4.894 -1.226 1.00 0.00 N ATOM 81 CA VAL A 5 -4.493 -5.465 -0.143 1.00 0.00 C ATOM 82 C VAL A 5 -4.636 -4.559 1.090 1.00 0.00 C ATOM 83 O VAL A 5 -5.039 -3.394 0.967 1.00 0.00 O ATOM 84 CB VAL A 5 -3.027 -5.678 -0.584 1.00 0.00 C ATOM 85 CG1 VAL A 5 -2.905 -6.616 -1.794 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.297 -4.362 -0.893 1.00 0.00 C ATOM 0 H VAL A 5 -5.205 -3.879 -1.285 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.860 -6.457 0.122 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.546 -6.146 0.275 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.854 -6.730 -2.061 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.324 -7.590 -1.543 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.450 -6.194 -2.638 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.273 -4.577 -1.197 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.813 -3.840 -1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.287 -3.734 -0.002 1.00 0.00 H new ATOM 96 N ARG A 6 -4.333 -5.071 2.286 1.00 0.00 N ATOM 97 CA ARG A 6 -4.557 -4.371 3.558 1.00 0.00 C ATOM 98 C ARG A 6 -3.314 -4.506 4.427 1.00 0.00 C ATOM 99 O ARG A 6 -2.874 -5.634 4.632 1.00 0.00 O ATOM 100 CB ARG A 6 -5.786 -4.986 4.241 1.00 0.00 C ATOM 101 CG ARG A 6 -6.054 -4.435 5.645 1.00 0.00 C ATOM 102 CD ARG A 6 -7.498 -4.745 6.071 1.00 0.00 C ATOM 103 NE ARG A 6 -8.432 -3.684 5.650 1.00 0.00 N ATOM 104 CZ ARG A 6 -8.537 -2.483 6.230 1.00 0.00 C ATOM 105 NH1 ARG A 6 -7.806 -2.195 7.300 1.00 0.00 N ATOM 106 NH2 ARG A 6 -9.356 -1.559 5.744 1.00 0.00 N ATOM 0 H ARG A 6 -3.919 -5.996 2.402 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.742 -3.309 3.393 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.663 -4.809 3.618 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.653 -6.066 4.304 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.355 -4.876 6.356 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.886 -3.358 5.659 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.809 -5.696 5.638 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.541 -4.859 7.154 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.043 -3.881 4.858 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.163 -2.890 7.681 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.887 -1.279 7.741 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.917 -1.759 4.916 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.424 -0.648 6.198 1.00 0.00 H new ATOM 120 N ALA A 7 -2.757 -3.401 4.933 1.00 0.00 N ATOM 121 CA ALA A 7 -1.599 -3.431 5.819 1.00 0.00 C ATOM 122 C ALA A 7 -2.014 -3.937 7.192 1.00 0.00 C ATOM 123 O ALA A 7 -2.991 -3.439 7.765 1.00 0.00 O ATOM 124 CB ALA A 7 -0.995 -2.027 5.962 1.00 0.00 C ATOM 0 H ALA A 7 -3.100 -2.461 4.737 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.853 -4.099 5.389 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.132 -2.068 6.627 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.682 -1.664 4.983 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.741 -1.350 6.378 1.00 0.00 H new ATOM 130 N ILE A 8 -1.217 -4.848 7.752 1.00 0.00 N ATOM 131 CA ILE A 8 -1.422 -5.391 9.095 1.00 0.00 C ATOM 132 C ILE A 8 -0.279 -5.024 10.060 1.00 0.00 C ATOM 133 O ILE A 8 -0.332 -5.391 11.233 1.00 0.00 O ATOM 134 CB ILE A 8 -1.835 -6.885 9.071 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.735 -7.910 8.728 1.00 0.00 C ATOM 136 CG2 ILE A 8 -3.076 -7.086 8.179 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.525 -8.232 7.242 1.00 0.00 C ATOM 0 H ILE A 8 -0.400 -5.234 7.279 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.289 -4.892 9.527 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.066 -7.109 10.112 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.208 -7.543 9.132 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.964 -8.840 9.248 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.353 -8.140 8.173 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.905 -6.495 8.570 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.849 -6.765 7.162 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.275 -8.965 7.138 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.446 -8.639 6.824 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.255 -7.321 6.707 1.00 0.00 H new ATOM 149 N LEU A 9 0.678 -4.200 9.620 1.00 0.00 N ATOM 150 CA LEU A 9 1.690 -3.493 10.415 1.00 0.00 C ATOM 151 C LEU A 9 1.978 -2.168 9.692 1.00 0.00 C ATOM 152 O LEU A 9 1.655 -2.043 8.511 1.00 0.00 O ATOM 153 CB LEU A 9 2.983 -4.333 10.520 1.00 0.00 C ATOM 154 CG LEU A 9 3.018 -5.339 11.689 1.00 0.00 C ATOM 155 CD1 LEU A 9 4.065 -6.426 11.433 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.351 -4.640 13.016 1.00 0.00 C ATOM 0 H LEU A 9 0.773 -3.994 8.626 1.00 0.00 H new ATOM 0 HA LEU A 9 1.330 -3.318 11.429 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.119 -4.880 9.587 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.831 -3.655 10.619 1.00 0.00 H new ATOM 0 HG LEU A 9 2.027 -5.787 11.758 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.075 -7.126 12.269 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.818 -6.960 10.515 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.049 -5.967 11.333 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.368 -5.375 13.820 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.328 -4.162 12.940 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.594 -3.886 13.230 1.00 0.00 H new ATOM 168 N PRO A 10 2.555 -1.170 10.381 1.00 0.00 N ATOM 169 CA PRO A 10 2.932 0.113 9.800 1.00 0.00 C ATOM 170 C PRO A 10 4.321 0.044 9.151 1.00 0.00 C ATOM 171 O PRO A 10 5.072 -0.914 9.370 1.00 0.00 O ATOM 172 CB PRO A 10 2.946 1.059 11.001 1.00 0.00 C ATOM 173 CG PRO A 10 3.485 0.162 12.114 1.00 0.00 C ATOM 174 CD PRO A 10 2.915 -1.210 11.790 1.00 0.00 C ATOM 0 HA PRO A 10 2.252 0.431 9.010 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.586 1.924 10.830 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.951 1.439 11.231 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.575 0.149 12.124 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.162 0.507 13.096 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.648 -1.993 11.984 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.045 -1.428 12.409 1.00 0.00 H new ATOM 182 N TYR A 11 4.698 1.093 8.419 1.00 0.00 N ATOM 183 CA TYR A 11 6.035 1.245 7.855 1.00 0.00 C ATOM 184 C TYR A 11 6.418 2.731 7.859 1.00 0.00 C ATOM 185 O TYR A 11 5.607 3.603 8.180 1.00 0.00 O ATOM 186 CB TYR A 11 6.054 0.607 6.458 1.00 0.00 C ATOM 187 CG TYR A 11 7.426 0.422 5.834 1.00 0.00 C ATOM 188 CD1 TYR A 11 8.180 -0.740 6.087 1.00 0.00 C ATOM 189 CD2 TYR A 11 7.935 1.401 4.965 1.00 0.00 C ATOM 190 CE1 TYR A 11 9.407 -0.949 5.430 1.00 0.00 C ATOM 191 CE2 TYR A 11 9.185 1.222 4.348 1.00 0.00 C ATOM 192 CZ TYR A 11 9.926 0.042 4.570 1.00 0.00 C ATOM 193 OH TYR A 11 11.143 -0.143 3.996 1.00 0.00 O ATOM 0 H TYR A 11 4.074 1.869 8.200 1.00 0.00 H new ATOM 0 HA TYR A 11 6.787 0.730 8.453 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.569 -0.367 6.518 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.452 1.223 5.790 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.815 -1.475 6.789 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.363 2.296 4.770 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.952 -1.869 5.584 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.580 1.991 3.701 1.00 0.00 H new ATOM 0 HH TYR A 11 11.359 0.628 3.431 1.00 0.00 H new ATOM 203 N THR A 12 7.677 3.030 7.526 1.00 0.00 N ATOM 204 CA THR A 12 8.232 4.372 7.484 1.00 0.00 C ATOM 205 C THR A 12 8.967 4.543 6.156 1.00 0.00 C ATOM 206 O THR A 12 9.972 3.872 5.894 1.00 0.00 O ATOM 207 CB THR A 12 9.120 4.608 8.716 1.00 0.00 C ATOM 208 OG1 THR A 12 8.344 4.509 9.899 1.00 0.00 O ATOM 209 CG2 THR A 12 9.731 6.011 8.702 1.00 0.00 C ATOM 0 H THR A 12 8.356 2.313 7.270 1.00 0.00 H new ATOM 0 HA THR A 12 7.451 5.131 7.529 1.00 0.00 H new ATOM 0 HB THR A 12 9.908 3.855 8.691 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.917 4.659 10.680 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.353 6.146 9.587 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.341 6.133 7.807 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.934 6.755 8.702 1.00 0.00 H new ATOM 217 N LYS A 13 8.412 5.408 5.302 1.00 0.00 N ATOM 218 CA LYS A 13 8.917 5.599 3.954 1.00 0.00 C ATOM 219 C LYS A 13 10.305 6.225 3.941 1.00 0.00 C ATOM 220 O LYS A 13 10.648 6.976 4.857 1.00 0.00 O ATOM 221 CB LYS A 13 7.933 6.438 3.120 1.00 0.00 C ATOM 222 CG LYS A 13 7.868 7.947 3.431 1.00 0.00 C ATOM 223 CD LYS A 13 7.545 8.758 2.164 1.00 0.00 C ATOM 224 CE LYS A 13 7.897 10.240 2.313 1.00 0.00 C ATOM 225 NZ LYS A 13 7.064 10.902 3.337 1.00 0.00 N ATOM 0 H LYS A 13 7.605 5.989 5.531 1.00 0.00 H new ATOM 0 HA LYS A 13 9.008 4.611 3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.192 6.319 2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.935 6.021 3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.108 8.133 4.190 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.820 8.278 3.846 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.093 8.341 1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.484 8.661 1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.949 10.338 2.581 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.764 10.743 1.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.333 11.904 3.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.062 10.830 3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.210 10.438 4.256 1.00 0.00 H new ATOM 239 N VAL A 14 11.029 6.050 2.845 1.00 0.00 N ATOM 240 CA VAL A 14 12.176 6.877 2.507 1.00 0.00 C ATOM 241 C VAL A 14 11.621 8.191 1.946 1.00 0.00 C ATOM 242 O VAL A 14 10.830 8.168 1.001 1.00 0.00 O ATOM 243 CB VAL A 14 13.080 6.137 1.499 1.00 0.00 C ATOM 244 CG1 VAL A 14 14.400 6.867 1.242 1.00 0.00 C ATOM 245 CG2 VAL A 14 13.457 4.749 2.016 1.00 0.00 C ATOM 0 H VAL A 14 10.834 5.321 2.158 1.00 0.00 H new ATOM 0 HA VAL A 14 12.800 7.088 3.376 1.00 0.00 H new ATOM 0 HB VAL A 14 12.496 6.083 0.580 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.995 6.301 0.525 1.00 0.00 H new ATOM 0 HG12 VAL A 14 14.195 7.859 0.840 1.00 0.00 H new ATOM 0 HG13 VAL A 14 14.952 6.962 2.177 1.00 0.00 H new ATOM 0 HG21 VAL A 14 14.094 4.250 1.286 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.993 4.846 2.960 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.553 4.160 2.171 1.00 0.00 H new ATOM 255 N PRO A 15 11.971 9.354 2.511 1.00 0.00 N ATOM 256 CA PRO A 15 11.708 10.620 1.849 1.00 0.00 C ATOM 257 C PRO A 15 12.581 10.717 0.603 1.00 0.00 C ATOM 258 O PRO A 15 13.672 10.149 0.584 1.00 0.00 O ATOM 259 CB PRO A 15 12.096 11.688 2.862 1.00 0.00 C ATOM 260 CG PRO A 15 13.195 11.017 3.681 1.00 0.00 C ATOM 261 CD PRO A 15 12.851 9.535 3.649 1.00 0.00 C ATOM 0 HA PRO A 15 10.670 10.729 1.536 1.00 0.00 H new ATOM 0 HB2 PRO A 15 12.455 12.594 2.373 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.250 11.977 3.485 1.00 0.00 H new ATOM 0 HG2 PRO A 15 14.179 11.204 3.252 1.00 0.00 H new ATOM 0 HG3 PRO A 15 13.215 11.397 4.703 1.00 0.00 H new ATOM 0 HD2 PRO A 15 13.750 8.928 3.547 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.362 9.228 4.573 1.00 0.00 H new ATOM 269 N ASP A 16 12.127 11.493 -0.382 1.00 0.00 N ATOM 270 CA ASP A 16 12.777 11.667 -1.684 1.00 0.00 C ATOM 271 C ASP A 16 12.598 10.420 -2.563 1.00 0.00 C ATOM 272 O ASP A 16 13.375 10.178 -3.490 1.00 0.00 O ATOM 273 CB ASP A 16 14.241 12.094 -1.508 1.00 0.00 C ATOM 274 CG ASP A 16 14.901 12.771 -2.707 1.00 0.00 C ATOM 275 OD1 ASP A 16 14.211 13.205 -3.670 1.00 0.00 O ATOM 276 OD2 ASP A 16 16.132 12.950 -2.624 1.00 0.00 O ATOM 0 H ASP A 16 11.268 12.036 -0.294 1.00 0.00 H new ATOM 0 HA ASP A 16 12.287 12.479 -2.220 1.00 0.00 H new ATOM 0 HB2 ASP A 16 14.298 12.774 -0.658 1.00 0.00 H new ATOM 0 HB3 ASP A 16 14.826 11.211 -1.250 1.00 0.00 H new ATOM 281 N THR A 17 11.566 9.622 -2.272 1.00 0.00 N ATOM 282 CA THR A 17 11.083 8.536 -3.115 1.00 0.00 C ATOM 283 C THR A 17 9.570 8.667 -3.294 1.00 0.00 C ATOM 284 O THR A 17 8.912 9.431 -2.576 1.00 0.00 O ATOM 285 CB THR A 17 11.456 7.160 -2.533 1.00 0.00 C ATOM 286 OG1 THR A 17 10.721 6.889 -1.362 1.00 0.00 O ATOM 287 CG2 THR A 17 12.950 7.001 -2.239 1.00 0.00 C ATOM 0 H THR A 17 11.028 9.722 -1.411 1.00 0.00 H new ATOM 0 HA THR A 17 11.566 8.609 -4.090 1.00 0.00 H new ATOM 0 HB THR A 17 11.201 6.440 -3.311 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.977 7.524 -0.661 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.137 6.007 -1.832 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.518 7.128 -3.161 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.261 7.754 -1.515 1.00 0.00 H new ATOM 295 N ASP A 18 9.002 7.876 -4.201 1.00 0.00 N ATOM 296 CA ASP A 18 7.584 7.872 -4.545 1.00 0.00 C ATOM 297 C ASP A 18 6.777 7.102 -3.480 1.00 0.00 C ATOM 298 O ASP A 18 5.606 6.783 -3.673 1.00 0.00 O ATOM 299 CB ASP A 18 7.386 7.272 -5.952 1.00 0.00 C ATOM 300 CG ASP A 18 8.191 7.924 -7.091 1.00 0.00 C ATOM 301 OD1 ASP A 18 8.793 9.011 -6.918 1.00 0.00 O ATOM 302 OD2 ASP A 18 8.265 7.283 -8.170 1.00 0.00 O ATOM 0 H ASP A 18 9.539 7.194 -4.737 1.00 0.00 H new ATOM 0 HA ASP A 18 7.213 8.897 -4.561 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.645 6.214 -5.912 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.327 7.332 -6.204 1.00 0.00 H new ATOM 307 N GLU A 19 7.393 6.740 -2.353 1.00 0.00 N ATOM 308 CA GLU A 19 6.760 6.038 -1.248 1.00 0.00 C ATOM 309 C GLU A 19 5.856 6.991 -0.451 1.00 0.00 C ATOM 310 O GLU A 19 5.924 8.217 -0.590 1.00 0.00 O ATOM 311 CB GLU A 19 7.852 5.448 -0.353 1.00 0.00 C ATOM 312 CG GLU A 19 8.742 4.364 -0.976 1.00 0.00 C ATOM 313 CD GLU A 19 9.879 3.968 -0.013 1.00 0.00 C ATOM 314 OE1 GLU A 19 9.714 4.086 1.228 1.00 0.00 O ATOM 315 OE2 GLU A 19 10.922 3.460 -0.475 1.00 0.00 O ATOM 0 H GLU A 19 8.380 6.937 -2.184 1.00 0.00 H new ATOM 0 HA GLU A 19 6.132 5.234 -1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.493 6.263 -0.016 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.376 5.029 0.534 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.141 3.487 -1.216 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.163 4.728 -1.913 1.00 0.00 H new ATOM 322 N ILE A 20 5.029 6.414 0.424 1.00 0.00 N ATOM 323 CA ILE A 20 4.100 7.090 1.324 1.00 0.00 C ATOM 324 C ILE A 20 4.177 6.386 2.673 1.00 0.00 C ATOM 325 O ILE A 20 4.291 5.166 2.718 1.00 0.00 O ATOM 326 CB ILE A 20 2.661 7.052 0.761 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.251 5.655 0.228 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.531 8.123 -0.330 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.761 5.537 -0.092 1.00 0.00 C ATOM 0 H ILE A 20 4.990 5.400 0.527 1.00 0.00 H new ATOM 0 HA ILE A 20 4.370 8.141 1.430 1.00 0.00 H new ATOM 0 HB ILE A 20 1.972 7.263 1.579 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.826 5.435 -0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.516 4.900 0.968 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.520 8.107 -0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.735 9.105 0.098 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.246 7.919 -1.127 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.546 4.534 -0.460 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.179 5.725 0.810 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.494 6.268 -0.855 1.00 0.00 H new ATOM 341 N SER A 21 4.152 7.110 3.787 1.00 0.00 N ATOM 342 CA SER A 21 4.052 6.464 5.097 1.00 0.00 C ATOM 343 C SER A 21 2.627 5.907 5.268 1.00 0.00 C ATOM 344 O SER A 21 1.657 6.611 4.953 1.00 0.00 O ATOM 345 CB SER A 21 4.423 7.424 6.237 1.00 0.00 C ATOM 346 OG SER A 21 4.895 8.688 5.788 1.00 0.00 O ATOM 0 H SER A 21 4.199 8.129 3.814 1.00 0.00 H new ATOM 0 HA SER A 21 4.769 5.644 5.145 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.549 7.576 6.871 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.189 6.959 6.857 1.00 0.00 H new ATOM 0 HG SER A 21 5.111 9.250 6.561 1.00 0.00 H new ATOM 352 N PHE A 22 2.483 4.689 5.799 1.00 0.00 N ATOM 353 CA PHE A 22 1.183 4.082 6.110 1.00 0.00 C ATOM 354 C PHE A 22 1.186 3.415 7.487 1.00 0.00 C ATOM 355 O PHE A 22 2.240 3.186 8.090 1.00 0.00 O ATOM 356 CB PHE A 22 0.735 3.104 5.011 1.00 0.00 C ATOM 357 CG PHE A 22 1.590 1.854 4.841 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.448 0.758 5.720 1.00 0.00 C ATOM 359 CD2 PHE A 22 2.481 1.752 3.757 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.204 -0.412 5.529 1.00 0.00 C ATOM 361 CE2 PHE A 22 3.224 0.574 3.557 1.00 0.00 C ATOM 362 CZ PHE A 22 3.090 -0.506 4.444 1.00 0.00 C ATOM 0 H PHE A 22 3.275 4.089 6.028 1.00 0.00 H new ATOM 0 HA PHE A 22 0.452 4.890 6.143 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.288 2.794 5.223 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.716 3.639 4.062 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.754 0.819 6.545 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.595 2.582 3.075 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.103 -1.238 6.217 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.900 0.500 2.718 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.667 -1.406 4.292 1.00 0.00 H new ATOM 372 N LEU A 23 -0.010 3.108 7.995 1.00 0.00 N ATOM 373 CA LEU A 23 -0.241 2.560 9.322 1.00 0.00 C ATOM 374 C LEU A 23 -0.737 1.116 9.211 1.00 0.00 C ATOM 375 O LEU A 23 -1.213 0.665 8.166 1.00 0.00 O ATOM 376 CB LEU A 23 -1.289 3.407 10.079 1.00 0.00 C ATOM 377 CG LEU A 23 -0.921 4.848 10.488 1.00 0.00 C ATOM 378 CD1 LEU A 23 0.357 4.904 11.335 1.00 0.00 C ATOM 379 CD2 LEU A 23 -0.819 5.843 9.326 1.00 0.00 C ATOM 0 H LEU A 23 -0.873 3.242 7.468 1.00 0.00 H new ATOM 0 HA LEU A 23 0.699 2.581 9.874 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.184 3.458 9.458 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.560 2.865 10.985 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.770 5.167 11.093 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.574 5.939 11.598 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.216 4.320 12.245 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.190 4.492 10.765 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.556 6.828 9.712 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.051 5.510 8.628 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.778 5.899 8.810 1.00 0.00 H new ATOM 391 N LYS A 24 -0.696 0.393 10.334 1.00 0.00 N ATOM 392 CA LYS A 24 -1.482 -0.827 10.488 1.00 0.00 C ATOM 393 C LYS A 24 -2.949 -0.442 10.311 1.00 0.00 C ATOM 394 O LYS A 24 -3.402 0.486 10.979 1.00 0.00 O ATOM 395 CB LYS A 24 -1.223 -1.423 11.879 1.00 0.00 C ATOM 396 CG LYS A 24 -2.044 -2.694 12.142 1.00 0.00 C ATOM 397 CD LYS A 24 -1.526 -3.397 13.405 1.00 0.00 C ATOM 398 CE LYS A 24 -2.213 -4.735 13.702 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.661 -4.600 13.953 1.00 0.00 N ATOM 0 H LYS A 24 -0.127 0.633 11.146 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.209 -1.581 9.750 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.162 -1.653 11.979 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.461 -0.678 12.639 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.097 -2.439 12.263 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.975 -3.366 11.287 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.454 -3.566 13.300 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.662 -2.733 14.259 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.058 -5.411 12.861 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.741 -5.194 14.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.068 -5.537 14.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.815 -3.979 14.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.122 -4.189 13.116 1.00 0.00 H new ATOM 413 N GLY A 25 -3.676 -1.142 9.444 1.00 0.00 N ATOM 414 CA GLY A 25 -5.090 -0.896 9.225 1.00 0.00 C ATOM 415 C GLY A 25 -5.370 0.016 8.034 1.00 0.00 C ATOM 416 O GLY A 25 -6.547 0.274 7.760 1.00 0.00 O ATOM 0 H GLY A 25 -3.295 -1.897 8.874 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.597 -1.848 9.071 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.517 -0.449 10.123 1.00 0.00 H new ATOM 420 N ASP A 26 -4.354 0.493 7.308 1.00 0.00 N ATOM 421 CA ASP A 26 -4.561 1.137 6.007 1.00 0.00 C ATOM 422 C ASP A 26 -4.893 0.080 4.947 1.00 0.00 C ATOM 423 O ASP A 26 -4.653 -1.118 5.138 1.00 0.00 O ATOM 424 CB ASP A 26 -3.336 1.970 5.593 1.00 0.00 C ATOM 425 CG ASP A 26 -3.432 3.383 6.168 1.00 0.00 C ATOM 426 OD1 ASP A 26 -4.439 4.063 5.865 1.00 0.00 O ATOM 427 OD2 ASP A 26 -2.493 3.808 6.872 1.00 0.00 O ATOM 0 H ASP A 26 -3.378 0.445 7.600 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.404 1.823 6.093 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.424 1.488 5.947 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.271 2.017 4.506 1.00 0.00 H new ATOM 432 N MET A 27 -5.473 0.506 3.823 1.00 0.00 N ATOM 433 CA MET A 27 -5.923 -0.365 2.758 1.00 0.00 C ATOM 434 C MET A 27 -5.766 0.316 1.416 1.00 0.00 C ATOM 435 O MET A 27 -6.032 1.514 1.276 1.00 0.00 O ATOM 436 CB MET A 27 -7.391 -0.729 2.974 1.00 0.00 C ATOM 437 CG MET A 27 -7.603 -2.190 2.642 1.00 0.00 C ATOM 438 SD MET A 27 -9.325 -2.743 2.528 1.00 0.00 S ATOM 439 CE MET A 27 -9.559 -2.389 0.765 1.00 0.00 C ATOM 0 H MET A 27 -5.643 1.494 3.632 1.00 0.00 H new ATOM 0 HA MET A 27 -5.315 -1.270 2.769 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.676 -0.535 4.008 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.027 -0.106 2.345 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.112 -2.400 1.692 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.100 -2.790 3.400 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.559 -1.986 0.604 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.817 -1.660 0.439 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.441 -3.308 0.191 1.00 0.00 H new ATOM 449 N PHE A 28 -5.419 -0.482 0.417 1.00 0.00 N ATOM 450 CA PHE A 28 -4.877 0.029 -0.832 1.00 0.00 C ATOM 451 C PHE A 28 -5.412 -0.727 -2.034 1.00 0.00 C ATOM 452 O PHE A 28 -5.767 -1.906 -1.942 1.00 0.00 O ATOM 453 CB PHE A 28 -3.350 -0.115 -0.841 1.00 0.00 C ATOM 454 CG PHE A 28 -2.636 0.206 0.451 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.224 1.520 0.739 1.00 0.00 C ATOM 456 CD2 PHE A 28 -2.361 -0.836 1.353 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.516 1.782 1.926 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.652 -0.577 2.532 1.00 0.00 C ATOM 459 CZ PHE A 28 -1.222 0.730 2.814 1.00 0.00 C ATOM 0 H PHE A 28 -5.505 -1.498 0.449 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.177 1.075 -0.899 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.105 -1.140 -1.121 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.951 0.532 -1.622 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.450 2.323 0.053 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.697 -1.839 1.136 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.199 2.788 2.156 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.436 -1.379 3.222 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.663 0.929 3.716 1.00 0.00 H new ATOM 469 N ILE A 29 -5.391 -0.052 -3.180 1.00 0.00 N ATOM 470 CA ILE A 29 -5.796 -0.583 -4.474 1.00 0.00 C ATOM 471 C ILE A 29 -4.536 -0.886 -5.285 1.00 0.00 C ATOM 472 O ILE A 29 -3.642 -0.042 -5.330 1.00 0.00 O ATOM 473 CB ILE A 29 -6.776 0.403 -5.158 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.066 1.660 -5.708 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.905 0.783 -4.175 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.019 2.772 -6.136 1.00 0.00 C ATOM 0 H ILE A 29 -5.079 0.918 -3.232 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.344 -1.520 -4.377 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.208 -0.103 -6.021 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.391 2.047 -4.945 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.451 1.374 -6.561 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.592 1.477 -4.660 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.446 -0.115 -3.878 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.475 1.256 -3.292 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.445 3.619 -6.510 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.678 2.404 -6.923 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.617 3.088 -5.281 1.00 0.00 H new ATOM 488 N VAL A 30 -4.437 -2.060 -5.917 1.00 0.00 N ATOM 489 CA VAL A 30 -3.353 -2.296 -6.869 1.00 0.00 C ATOM 490 C VAL A 30 -3.590 -1.349 -8.044 1.00 0.00 C ATOM 491 O VAL A 30 -4.694 -1.340 -8.605 1.00 0.00 O ATOM 492 CB VAL A 30 -3.311 -3.762 -7.358 1.00 0.00 C ATOM 493 CG1 VAL A 30 -2.174 -3.942 -8.378 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.088 -4.764 -6.218 1.00 0.00 C ATOM 0 H VAL A 30 -5.078 -2.843 -5.790 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.392 -2.112 -6.389 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.283 -3.964 -7.807 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.151 -4.977 -8.718 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.342 -3.284 -9.230 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.222 -3.692 -7.909 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.068 -5.776 -6.622 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.139 -4.550 -5.726 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.899 -4.678 -5.494 1.00 0.00 H new ATOM 504 N HIS A 31 -2.568 -0.587 -8.445 1.00 0.00 N ATOM 505 CA HIS A 31 -2.591 0.166 -9.688 1.00 0.00 C ATOM 506 C HIS A 31 -1.487 -0.259 -10.643 1.00 0.00 C ATOM 507 O HIS A 31 -1.736 -0.270 -11.853 1.00 0.00 O ATOM 508 CB HIS A 31 -2.576 1.675 -9.417 1.00 0.00 C ATOM 509 CG HIS A 31 -3.932 2.290 -9.638 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.722 2.149 -10.764 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.603 3.071 -8.743 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.861 2.825 -10.546 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.845 3.374 -9.322 1.00 0.00 N ATOM 0 H HIS A 31 -1.705 -0.479 -7.912 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.529 -0.067 -10.192 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.255 1.858 -8.391 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.847 2.155 -10.070 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.247 3.394 -7.776 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.672 2.914 -11.253 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.597 3.912 -8.892 1.00 0.00 H new ATOM 521 N ASN A 32 -0.308 -0.649 -10.155 1.00 0.00 N ATOM 522 CA ASN A 32 0.694 -1.281 -11.005 1.00 0.00 C ATOM 523 C ASN A 32 1.469 -2.312 -10.215 1.00 0.00 C ATOM 524 O ASN A 32 1.496 -2.292 -8.985 1.00 0.00 O ATOM 525 CB ASN A 32 1.658 -0.258 -11.614 1.00 0.00 C ATOM 526 CG ASN A 32 2.236 -0.722 -12.942 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.535 -0.698 -13.952 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.478 -1.167 -12.977 1.00 0.00 N ATOM 0 H ASN A 32 -0.028 -0.538 -9.181 1.00 0.00 H new ATOM 0 HA ASN A 32 0.167 -1.768 -11.826 1.00 0.00 H new ATOM 0 HB2 ASN A 32 1.135 0.687 -11.759 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.471 -0.068 -10.914 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.876 -1.501 -13.855 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.040 -1.177 -12.126 1.00 0.00 H new ATOM 535 N GLU A 33 2.122 -3.177 -10.965 1.00 0.00 N ATOM 536 CA GLU A 33 2.790 -4.389 -10.511 1.00 0.00 C ATOM 537 C GLU A 33 4.235 -4.269 -10.977 1.00 0.00 C ATOM 538 O GLU A 33 4.504 -4.143 -12.180 1.00 0.00 O ATOM 539 CB GLU A 33 2.063 -5.639 -11.042 1.00 0.00 C ATOM 540 CG GLU A 33 0.678 -5.774 -10.387 1.00 0.00 C ATOM 541 CD GLU A 33 -0.237 -6.815 -11.057 1.00 0.00 C ATOM 542 OE1 GLU A 33 0.219 -7.897 -11.496 1.00 0.00 O ATOM 543 OE2 GLU A 33 -1.473 -6.595 -11.076 1.00 0.00 O ATOM 0 H GLU A 33 2.208 -3.047 -11.973 1.00 0.00 H new ATOM 0 HA GLU A 33 2.770 -4.501 -9.427 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.955 -5.572 -12.125 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.658 -6.529 -10.835 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.809 -6.043 -9.339 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.182 -4.804 -10.408 1.00 0.00 H new ATOM 550 N LEU A 34 5.124 -4.123 -10.001 1.00 0.00 N ATOM 551 CA LEU A 34 6.533 -3.777 -10.175 1.00 0.00 C ATOM 552 C LEU A 34 7.374 -5.042 -9.983 1.00 0.00 C ATOM 553 O LEU A 34 6.817 -6.136 -9.905 1.00 0.00 O ATOM 554 CB LEU A 34 6.913 -2.651 -9.203 1.00 0.00 C ATOM 555 CG LEU A 34 5.972 -1.427 -9.235 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.198 -0.561 -8.010 1.00 0.00 C ATOM 557 CD2 LEU A 34 6.157 -0.539 -10.468 1.00 0.00 C ATOM 0 H LEU A 34 4.872 -4.248 -9.021 1.00 0.00 H new ATOM 0 HA LEU A 34 6.725 -3.400 -11.180 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.929 -3.054 -8.190 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.926 -2.320 -9.430 1.00 0.00 H new ATOM 0 HG LEU A 34 4.963 -1.838 -9.261 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.529 0.299 -8.044 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.996 -1.143 -7.111 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.232 -0.216 -7.994 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.462 0.299 -10.420 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.179 -0.162 -10.495 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.961 -1.121 -11.368 1.00 0.00 H new ATOM 569 N GLU A 35 8.708 -4.932 -9.952 1.00 0.00 N ATOM 570 CA GLU A 35 9.594 -6.104 -10.024 1.00 0.00 C ATOM 571 C GLU A 35 10.714 -6.049 -8.990 1.00 0.00 C ATOM 572 O GLU A 35 11.860 -6.434 -9.238 1.00 0.00 O ATOM 573 CB GLU A 35 10.124 -6.279 -11.444 1.00 0.00 C ATOM 574 CG GLU A 35 8.965 -6.538 -12.403 1.00 0.00 C ATOM 575 CD GLU A 35 9.432 -7.037 -13.760 1.00 0.00 C ATOM 576 OE1 GLU A 35 9.669 -6.214 -14.674 1.00 0.00 O ATOM 577 OE2 GLU A 35 9.409 -8.272 -13.975 1.00 0.00 O ATOM 0 H GLU A 35 9.200 -4.042 -9.877 1.00 0.00 H new ATOM 0 HA GLU A 35 9.005 -6.986 -9.774 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.669 -5.386 -11.751 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.829 -7.110 -11.479 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.290 -7.272 -11.962 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.394 -5.619 -12.534 1.00 0.00 H new ATOM 584 N ASP A 36 10.354 -5.569 -7.805 1.00 0.00 N ATOM 585 CA ASP A 36 11.199 -5.715 -6.615 1.00 0.00 C ATOM 586 C ASP A 36 10.370 -5.718 -5.320 1.00 0.00 C ATOM 587 O ASP A 36 10.634 -4.953 -4.398 1.00 0.00 O ATOM 588 CB ASP A 36 12.321 -4.654 -6.607 1.00 0.00 C ATOM 589 CG ASP A 36 13.479 -4.994 -5.654 1.00 0.00 C ATOM 590 OD1 ASP A 36 13.441 -6.045 -4.969 1.00 0.00 O ATOM 591 OD2 ASP A 36 14.440 -4.192 -5.621 1.00 0.00 O ATOM 0 H ASP A 36 9.479 -5.072 -7.638 1.00 0.00 H new ATOM 0 HA ASP A 36 11.682 -6.691 -6.660 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.713 -4.544 -7.618 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.897 -3.691 -6.323 1.00 0.00 H new ATOM 596 N GLY A 37 9.289 -6.503 -5.276 1.00 0.00 N ATOM 597 CA GLY A 37 8.431 -6.651 -4.095 1.00 0.00 C ATOM 598 C GLY A 37 7.585 -5.417 -3.740 1.00 0.00 C ATOM 599 O GLY A 37 6.868 -5.430 -2.735 1.00 0.00 O ATOM 0 H GLY A 37 8.980 -7.062 -6.071 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.762 -7.496 -4.256 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.058 -6.900 -3.239 1.00 0.00 H new ATOM 603 N TRP A 38 7.633 -4.356 -4.550 1.00 0.00 N ATOM 604 CA TRP A 38 6.817 -3.156 -4.394 1.00 0.00 C ATOM 605 C TRP A 38 5.589 -3.223 -5.303 1.00 0.00 C ATOM 606 O TRP A 38 5.596 -3.945 -6.299 1.00 0.00 O ATOM 607 CB TRP A 38 7.656 -1.908 -4.706 1.00 0.00 C ATOM 608 CG TRP A 38 8.719 -1.598 -3.696 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.004 -2.014 -3.695 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.571 -0.817 -2.485 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.631 -1.592 -2.539 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.791 -0.829 -1.756 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.498 -0.100 -1.942 1.00 0.00 C ATOM 614 CZ2 TRP A 38 9.926 -0.158 -0.533 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.614 0.590 -0.728 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.834 0.567 -0.023 1.00 0.00 C ATOM 0 H TRP A 38 8.259 -4.310 -5.354 1.00 0.00 H new ATOM 0 HA TRP A 38 6.472 -3.095 -3.362 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.127 -2.038 -5.680 1.00 0.00 H new ATOM 0 HB3 TRP A 38 6.989 -1.050 -4.786 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.471 -2.590 -4.480 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.596 -1.817 -2.295 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.557 -0.078 -2.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.858 -0.197 0.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.771 1.138 -0.334 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.930 1.106 0.908 1.00 0.00 H new ATOM 627 N MET A 39 4.562 -2.417 -5.021 1.00 0.00 N ATOM 628 CA MET A 39 3.455 -2.131 -5.934 1.00 0.00 C ATOM 629 C MET A 39 3.125 -0.642 -5.852 1.00 0.00 C ATOM 630 O MET A 39 3.186 -0.047 -4.773 1.00 0.00 O ATOM 631 CB MET A 39 2.209 -2.931 -5.543 1.00 0.00 C ATOM 632 CG MET A 39 2.338 -4.437 -5.795 1.00 0.00 C ATOM 633 SD MET A 39 1.137 -5.436 -4.873 1.00 0.00 S ATOM 634 CE MET A 39 1.883 -5.260 -3.226 1.00 0.00 C ATOM 0 H MET A 39 4.476 -1.933 -4.127 1.00 0.00 H new ATOM 0 HA MET A 39 3.751 -2.410 -6.945 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.999 -2.765 -4.486 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.354 -2.550 -6.102 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.216 -4.630 -6.861 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.345 -4.756 -5.527 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.892 -6.228 -2.725 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.905 -4.894 -3.327 1.00 0.00 H new ATOM 0 HE3 MET A 39 1.300 -4.552 -2.636 1.00 0.00 H new ATOM 644 N TRP A 40 2.746 -0.054 -6.988 1.00 0.00 N ATOM 645 CA TRP A 40 2.136 1.269 -7.051 1.00 0.00 C ATOM 646 C TRP A 40 0.657 1.163 -6.674 1.00 0.00 C ATOM 647 O TRP A 40 -0.053 0.309 -7.228 1.00 0.00 O ATOM 648 CB TRP A 40 2.271 1.815 -8.472 1.00 0.00 C ATOM 649 CG TRP A 40 1.949 3.267 -8.601 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.716 3.811 -8.690 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.885 4.379 -8.607 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.823 5.184 -8.772 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.147 5.593 -8.729 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.285 4.466 -8.470 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.785 6.843 -8.749 1.00 0.00 C ATOM 656 CZ3 TRP A 40 4.924 5.719 -8.454 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.182 6.904 -8.606 1.00 0.00 C ATOM 0 H TRP A 40 2.857 -0.493 -7.902 1.00 0.00 H new ATOM 0 HA TRP A 40 2.636 1.942 -6.355 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.291 1.648 -8.818 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.614 1.248 -9.131 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.211 3.257 -8.696 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.028 5.818 -8.854 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.872 3.564 -8.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.209 7.748 -8.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.995 5.772 -8.324 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.685 7.860 -8.613 1.00 0.00 H new ATOM 668 N VAL A 41 0.173 2.027 -5.777 1.00 0.00 N ATOM 669 CA VAL A 41 -1.162 1.925 -5.197 1.00 0.00 C ATOM 670 C VAL A 41 -1.832 3.300 -5.017 1.00 0.00 C ATOM 671 O VAL A 41 -1.321 4.332 -5.453 1.00 0.00 O ATOM 672 CB VAL A 41 -1.086 1.137 -3.868 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.560 -0.296 -4.033 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.272 1.857 -2.780 1.00 0.00 C ATOM 0 H VAL A 41 0.706 2.825 -5.432 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.799 1.379 -5.893 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.124 1.081 -3.541 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.534 -0.788 -3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.218 -0.850 -4.703 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.446 -0.268 -4.453 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.259 1.250 -1.874 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.749 2.009 -3.130 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.729 2.823 -2.563 1.00 0.00 H new ATOM 684 N THR A 42 -2.994 3.324 -4.364 1.00 0.00 N ATOM 685 CA THR A 42 -3.596 4.500 -3.749 1.00 0.00 C ATOM 686 C THR A 42 -4.113 4.061 -2.379 1.00 0.00 C ATOM 687 O THR A 42 -4.769 3.013 -2.283 1.00 0.00 O ATOM 688 CB THR A 42 -4.730 5.055 -4.621 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.335 5.092 -5.980 1.00 0.00 O ATOM 690 CG2 THR A 42 -5.176 6.447 -4.168 1.00 0.00 C ATOM 0 H THR A 42 -3.564 2.486 -4.246 1.00 0.00 H new ATOM 0 HA THR A 42 -2.867 5.304 -3.646 1.00 0.00 H new ATOM 0 HB THR A 42 -5.581 4.383 -4.509 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.069 5.447 -6.524 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.980 6.800 -4.814 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.532 6.398 -3.139 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.334 7.136 -4.228 1.00 0.00 H new ATOM 698 N ASN A 43 -3.798 4.829 -1.336 1.00 0.00 N ATOM 699 CA ASN A 43 -4.370 4.696 -0.008 1.00 0.00 C ATOM 700 C ASN A 43 -5.661 5.495 0.049 1.00 0.00 C ATOM 701 O ASN A 43 -5.641 6.726 0.089 1.00 0.00 O ATOM 702 CB ASN A 43 -3.426 5.227 1.078 1.00 0.00 C ATOM 703 CG ASN A 43 -3.982 4.899 2.472 1.00 0.00 C ATOM 704 OD1 ASN A 43 -5.084 4.361 2.609 1.00 0.00 O ATOM 705 ND2 ASN A 43 -3.257 5.223 3.529 1.00 0.00 N ATOM 0 H ASN A 43 -3.115 5.584 -1.401 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.546 3.636 0.178 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.437 4.783 0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.307 6.305 0.971 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.608 5.029 4.467 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.347 5.667 3.407 1.00 0.00 H new ATOM 712 N LEU A 44 -6.804 4.816 0.102 1.00 0.00 N ATOM 713 CA LEU A 44 -8.077 5.528 0.127 1.00 0.00 C ATOM 714 C LEU A 44 -8.360 6.158 1.497 1.00 0.00 C ATOM 715 O LEU A 44 -9.402 6.805 1.623 1.00 0.00 O ATOM 716 CB LEU A 44 -9.240 4.652 -0.372 1.00 0.00 C ATOM 717 CG LEU A 44 -8.992 3.965 -1.733 1.00 0.00 C ATOM 718 CD1 LEU A 44 -10.292 3.340 -2.250 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.455 4.926 -2.796 1.00 0.00 C ATOM 0 H LEU A 44 -6.875 3.799 0.128 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.991 6.355 -0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -9.446 3.885 0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -10.135 5.269 -0.450 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.235 3.200 -1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.107 2.858 -3.210 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.649 2.599 -1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -11.046 4.118 -2.374 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.301 4.386 -3.730 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.174 5.730 -2.956 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.508 5.348 -2.460 1.00 0.00 H new ATOM 731 N ARG A 45 -7.487 6.020 2.513 1.00 0.00 N ATOM 732 CA ARG A 45 -7.625 6.812 3.740 1.00 0.00 C ATOM 733 C ARG A 45 -7.461 8.301 3.440 1.00 0.00 C ATOM 734 O ARG A 45 -8.082 9.106 4.125 1.00 0.00 O ATOM 735 CB ARG A 45 -6.606 6.398 4.826 1.00 0.00 C ATOM 736 CG ARG A 45 -7.103 6.814 6.227 1.00 0.00 C ATOM 737 CD ARG A 45 -6.114 6.555 7.372 1.00 0.00 C ATOM 738 NE ARG A 45 -5.000 7.519 7.381 1.00 0.00 N ATOM 739 CZ ARG A 45 -4.988 8.742 7.929 1.00 0.00 C ATOM 740 NH1 ARG A 45 -6.059 9.261 8.529 1.00 0.00 N ATOM 741 NH2 ARG A 45 -3.874 9.456 7.870 1.00 0.00 N ATOM 0 H ARG A 45 -6.694 5.379 2.506 1.00 0.00 H new ATOM 0 HA ARG A 45 -8.626 6.618 4.124 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.452 5.319 4.795 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.642 6.864 4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -7.344 7.877 6.209 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.029 6.281 6.440 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.643 6.606 8.324 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -5.716 5.544 7.283 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.141 7.222 6.918 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.924 8.724 8.582 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.013 10.195 8.935 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.046 9.073 7.414 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.844 10.389 8.281 1.00 0.00 H new ATOM 755 N THR A 46 -6.628 8.661 2.469 1.00 0.00 N ATOM 756 CA THR A 46 -6.070 10.003 2.364 1.00 0.00 C ATOM 757 C THR A 46 -5.928 10.458 0.907 1.00 0.00 C ATOM 758 O THR A 46 -5.450 11.564 0.676 1.00 0.00 O ATOM 759 CB THR A 46 -4.710 10.005 3.091 1.00 0.00 C ATOM 760 OG1 THR A 46 -3.995 8.824 2.778 1.00 0.00 O ATOM 761 CG2 THR A 46 -4.832 10.056 4.614 1.00 0.00 C ATOM 0 H THR A 46 -6.320 8.028 1.731 1.00 0.00 H new ATOM 0 HA THR A 46 -6.748 10.717 2.831 1.00 0.00 H new ATOM 0 HB THR A 46 -4.198 10.905 2.750 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.057 8.930 3.041 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.837 10.055 5.059 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.359 10.964 4.907 1.00 0.00 H new ATOM 0 HG23 THR A 46 -5.387 9.186 4.964 1.00 0.00 H new ATOM 769 N ASP A 47 -6.318 9.616 -0.059 1.00 0.00 N ATOM 770 CA ASP A 47 -6.051 9.698 -1.501 1.00 0.00 C ATOM 771 C ASP A 47 -4.595 9.431 -1.885 1.00 0.00 C ATOM 772 O ASP A 47 -4.263 9.420 -3.070 1.00 0.00 O ATOM 773 CB ASP A 47 -6.635 10.958 -2.169 1.00 0.00 C ATOM 774 CG ASP A 47 -5.781 12.237 -2.179 1.00 0.00 C ATOM 775 OD1 ASP A 47 -4.606 12.223 -2.614 1.00 0.00 O ATOM 776 OD2 ASP A 47 -6.370 13.321 -1.962 1.00 0.00 O ATOM 0 H ASP A 47 -6.875 8.792 0.167 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.608 8.862 -1.924 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.872 10.707 -3.203 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.578 11.191 -1.674 1.00 0.00 H new ATOM 781 N GLU A 48 -3.746 9.141 -0.898 1.00 0.00 N ATOM 782 CA GLU A 48 -2.304 9.105 -1.052 1.00 0.00 C ATOM 783 C GLU A 48 -1.862 7.967 -1.962 1.00 0.00 C ATOM 784 O GLU A 48 -1.865 6.803 -1.564 1.00 0.00 O ATOM 785 CB GLU A 48 -1.631 9.074 0.327 1.00 0.00 C ATOM 786 CG GLU A 48 -1.762 10.468 0.961 1.00 0.00 C ATOM 787 CD GLU A 48 -1.374 10.540 2.438 1.00 0.00 C ATOM 788 OE1 GLU A 48 -1.413 9.526 3.171 1.00 0.00 O ATOM 789 OE2 GLU A 48 -1.062 11.666 2.902 1.00 0.00 O ATOM 0 H GLU A 48 -4.056 8.921 0.049 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.978 10.017 -1.552 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.101 8.323 0.962 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.581 8.798 0.231 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.139 11.166 0.402 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.793 10.805 0.854 1.00 0.00 H new ATOM 796 N GLN A 49 -1.482 8.288 -3.197 1.00 0.00 N ATOM 797 CA GLN A 49 -0.769 7.353 -4.054 1.00 0.00 C ATOM 798 C GLN A 49 0.692 7.315 -3.668 1.00 0.00 C ATOM 799 O GLN A 49 1.234 8.309 -3.184 1.00 0.00 O ATOM 800 CB GLN A 49 -0.804 7.733 -5.546 1.00 0.00 C ATOM 801 CG GLN A 49 -2.201 7.818 -6.149 1.00 0.00 C ATOM 802 CD GLN A 49 -2.894 9.155 -5.920 1.00 0.00 C ATOM 803 OE1 GLN A 49 -2.360 10.073 -5.305 1.00 0.00 O ATOM 804 NE2 GLN A 49 -4.079 9.319 -6.469 1.00 0.00 N ATOM 0 H GLN A 49 -1.659 9.196 -3.626 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.272 6.396 -3.916 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.309 8.696 -5.673 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.225 7.000 -6.107 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.135 7.634 -7.221 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.817 7.024 -5.727 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.516 8.551 -6.978 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.560 10.214 -6.385 1.00 0.00 H new ATOM 813 N GLY A 50 1.320 6.198 -4.014 1.00 0.00 N ATOM 814 CA GLY A 50 2.743 5.970 -3.958 1.00 0.00 C ATOM 815 C GLY A 50 2.967 4.480 -3.822 1.00 0.00 C ATOM 816 O GLY A 50 2.152 3.662 -4.266 1.00 0.00 O ATOM 0 H GLY A 50 0.812 5.384 -4.360 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.226 6.348 -4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.182 6.501 -3.113 1.00 0.00 H new ATOM 820 N LEU A 51 4.114 4.147 -3.246 1.00 0.00 N ATOM 821 CA LEU A 51 4.668 2.806 -3.226 1.00 0.00 C ATOM 822 C LEU A 51 4.446 2.175 -1.862 1.00 0.00 C ATOM 823 O LEU A 51 4.567 2.849 -0.838 1.00 0.00 O ATOM 824 CB LEU A 51 6.165 2.914 -3.558 1.00 0.00 C ATOM 825 CG LEU A 51 6.434 2.984 -5.060 1.00 0.00 C ATOM 826 CD1 LEU A 51 6.422 1.617 -5.716 1.00 0.00 C ATOM 827 CD2 LEU A 51 5.604 3.952 -5.834 1.00 0.00 C ATOM 0 H LEU A 51 4.702 4.828 -2.765 1.00 0.00 H new ATOM 0 HA LEU A 51 4.177 2.169 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.576 3.802 -3.078 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.688 2.054 -3.139 1.00 0.00 H new ATOM 0 HG LEU A 51 7.444 3.391 -5.103 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.618 1.724 -6.783 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.192 0.991 -5.266 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.447 1.153 -5.571 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.885 3.912 -6.886 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.550 3.693 -5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.769 4.960 -5.452 1.00 0.00 H new ATOM 839 N ILE A 52 4.201 0.865 -1.854 1.00 0.00 N ATOM 840 CA ILE A 52 4.092 0.004 -0.665 1.00 0.00 C ATOM 841 C ILE A 52 4.760 -1.351 -0.945 1.00 0.00 C ATOM 842 O ILE A 52 4.788 -1.787 -2.099 1.00 0.00 O ATOM 843 CB ILE A 52 2.622 -0.179 -0.212 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.778 -0.935 -1.255 1.00 0.00 C ATOM 845 CG2 ILE A 52 1.952 1.163 0.138 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.448 -2.366 -0.820 1.00 0.00 C ATOM 0 H ILE A 52 4.065 0.343 -2.720 1.00 0.00 H new ATOM 0 HA ILE A 52 4.612 0.494 0.158 1.00 0.00 H new ATOM 0 HB ILE A 52 2.663 -0.786 0.692 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.851 -0.390 -1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.317 -0.962 -2.202 1.00 0.00 H new ATOM 0 HG21 ILE A 52 0.923 0.985 0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.500 1.642 0.949 1.00 0.00 H new ATOM 0 HG23 ILE A 52 1.959 1.812 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.852 -2.853 -1.592 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.373 -2.923 -0.671 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.884 -2.342 0.113 1.00 0.00 H new ATOM 858 N VAL A 53 5.275 -2.004 0.100 1.00 0.00 N ATOM 859 CA VAL A 53 6.002 -3.269 0.021 1.00 0.00 C ATOM 860 C VAL A 53 5.056 -4.416 0.401 1.00 0.00 C ATOM 861 O VAL A 53 4.222 -4.255 1.298 1.00 0.00 O ATOM 862 CB VAL A 53 7.260 -3.165 0.919 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.949 -3.087 2.426 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.245 -4.314 0.672 1.00 0.00 C ATOM 0 H VAL A 53 5.194 -1.653 1.054 1.00 0.00 H new ATOM 0 HA VAL A 53 6.348 -3.482 -0.990 1.00 0.00 H new ATOM 0 HB VAL A 53 7.718 -2.220 0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.881 -3.016 2.987 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.337 -2.207 2.626 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.408 -3.982 2.733 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.111 -4.198 1.324 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.756 -5.265 0.884 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.570 -4.297 -0.368 1.00 0.00 H new ATOM 874 N GLU A 54 5.189 -5.581 -0.240 1.00 0.00 N ATOM 875 CA GLU A 54 4.277 -6.702 -0.021 1.00 0.00 C ATOM 876 C GLU A 54 4.604 -7.529 1.230 1.00 0.00 C ATOM 877 O GLU A 54 3.859 -8.436 1.608 1.00 0.00 O ATOM 878 CB GLU A 54 4.134 -7.529 -1.295 1.00 0.00 C ATOM 879 CG GLU A 54 5.315 -8.379 -1.768 1.00 0.00 C ATOM 880 CD GLU A 54 4.967 -8.950 -3.146 1.00 0.00 C ATOM 881 OE1 GLU A 54 3.847 -9.483 -3.315 1.00 0.00 O ATOM 882 OE2 GLU A 54 5.736 -8.739 -4.105 1.00 0.00 O ATOM 0 H GLU A 54 5.926 -5.771 -0.919 1.00 0.00 H new ATOM 0 HA GLU A 54 3.294 -6.287 0.204 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.283 -8.196 -1.160 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.877 -6.845 -2.104 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.221 -7.775 -1.824 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.512 -9.185 -1.061 1.00 0.00 H new ATOM 889 N ASP A 55 5.670 -7.161 1.943 1.00 0.00 N ATOM 890 CA ASP A 55 6.054 -7.765 3.219 1.00 0.00 C ATOM 891 C ASP A 55 4.969 -7.639 4.290 1.00 0.00 C ATOM 892 O ASP A 55 4.937 -8.421 5.240 1.00 0.00 O ATOM 893 CB ASP A 55 7.339 -7.095 3.722 1.00 0.00 C ATOM 894 CG ASP A 55 7.795 -7.583 5.106 1.00 0.00 C ATOM 895 OD1 ASP A 55 8.131 -8.775 5.249 1.00 0.00 O ATOM 896 OD2 ASP A 55 7.965 -6.760 6.039 1.00 0.00 O ATOM 0 H ASP A 55 6.303 -6.420 1.643 1.00 0.00 H new ATOM 0 HA ASP A 55 6.207 -8.829 3.041 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.137 -7.276 3.002 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.184 -6.017 3.761 1.00 0.00 H new ATOM 901 N LEU A 56 4.082 -6.652 4.155 1.00 0.00 N ATOM 902 CA LEU A 56 3.294 -6.125 5.262 1.00 0.00 C ATOM 903 C LEU A 56 1.782 -6.207 5.066 1.00 0.00 C ATOM 904 O LEU A 56 1.063 -5.576 5.848 1.00 0.00 O ATOM 905 CB LEU A 56 3.756 -4.691 5.580 1.00 0.00 C ATOM 906 CG LEU A 56 5.191 -4.602 6.125 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.520 -3.137 6.388 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.394 -5.396 7.422 1.00 0.00 C ATOM 0 H LEU A 56 3.891 -6.194 3.264 1.00 0.00 H new ATOM 0 HA LEU A 56 3.482 -6.773 6.118 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.684 -4.088 4.675 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.074 -4.254 6.309 1.00 0.00 H new ATOM 0 HG LEU A 56 5.852 -5.038 5.376 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.536 -3.056 6.775 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.440 -2.574 5.458 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.820 -2.732 7.119 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.427 -5.292 7.754 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.725 -5.012 8.192 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.175 -6.448 7.242 1.00 0.00 H new ATOM 920 N VAL A 57 1.287 -6.968 4.087 1.00 0.00 N ATOM 921 CA VAL A 57 -0.119 -6.923 3.688 1.00 0.00 C ATOM 922 C VAL A 57 -0.776 -8.308 3.664 1.00 0.00 C ATOM 923 O VAL A 57 -0.094 -9.326 3.529 1.00 0.00 O ATOM 924 CB VAL A 57 -0.263 -6.186 2.338 1.00 0.00 C ATOM 925 CG1 VAL A 57 0.131 -4.703 2.434 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.552 -6.838 1.211 1.00 0.00 C ATOM 0 H VAL A 57 1.848 -7.630 3.551 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.661 -6.360 4.448 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.323 -6.262 2.094 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.012 -4.231 1.459 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.510 -4.203 3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.171 -4.623 2.751 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.411 -6.276 0.288 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.609 -6.837 1.478 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.216 -7.865 1.066 1.00 0.00 H new ATOM 936 N GLU A 58 -2.110 -8.339 3.748 1.00 0.00 N ATOM 937 CA GLU A 58 -2.944 -9.487 3.401 1.00 0.00 C ATOM 938 C GLU A 58 -3.703 -9.224 2.105 1.00 0.00 C ATOM 939 O GLU A 58 -3.991 -8.070 1.757 1.00 0.00 O ATOM 940 CB GLU A 58 -3.922 -9.865 4.530 1.00 0.00 C ATOM 941 CG GLU A 58 -4.944 -8.768 4.876 1.00 0.00 C ATOM 942 CD GLU A 58 -6.285 -9.247 5.449 1.00 0.00 C ATOM 943 OE1 GLU A 58 -6.424 -10.394 5.936 1.00 0.00 O ATOM 944 OE2 GLU A 58 -7.189 -8.387 5.588 1.00 0.00 O ATOM 0 H GLU A 58 -2.653 -7.538 4.070 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.275 -10.336 3.258 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.460 -10.768 4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.349 -10.107 5.425 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.487 -8.089 5.596 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.144 -8.189 3.974 1.00 0.00 H new ATOM 951 N GLU A 59 -4.103 -10.318 1.456 1.00 0.00 N ATOM 952 CA GLU A 59 -4.944 -10.323 0.277 1.00 0.00 C ATOM 953 C GLU A 59 -6.404 -10.044 0.666 1.00 0.00 C ATOM 954 O GLU A 59 -7.269 -10.920 0.568 1.00 0.00 O ATOM 955 CB GLU A 59 -4.848 -11.683 -0.444 1.00 0.00 C ATOM 956 CG GLU A 59 -3.607 -11.911 -1.319 1.00 0.00 C ATOM 957 CD GLU A 59 -3.877 -12.870 -2.497 1.00 0.00 C ATOM 958 OE1 GLU A 59 -4.999 -13.414 -2.645 1.00 0.00 O ATOM 959 OE2 GLU A 59 -3.038 -12.943 -3.421 1.00 0.00 O ATOM 0 H GLU A 59 -3.836 -11.256 1.755 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.598 -9.540 -0.397 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.884 -12.471 0.308 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.733 -11.800 -1.070 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.261 -10.953 -1.708 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -2.803 -12.315 -0.704 1.00 0.00 H new ATOM 966 N VAL A 60 -6.716 -8.827 1.104 1.00 0.00 N ATOM 967 CA VAL A 60 -8.064 -8.509 1.562 1.00 0.00 C ATOM 968 C VAL A 60 -9.083 -8.688 0.441 1.00 0.00 C ATOM 969 O VAL A 60 -8.931 -8.202 -0.682 1.00 0.00 O ATOM 970 CB VAL A 60 -8.109 -7.132 2.213 1.00 0.00 C ATOM 971 CG1 VAL A 60 -7.979 -5.967 1.219 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.357 -6.942 3.078 1.00 0.00 C ATOM 0 H VAL A 60 -6.057 -8.049 1.151 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.347 -9.219 2.339 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.227 -7.105 2.853 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.020 -5.021 1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.028 -6.043 0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.797 -6.010 0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.345 -5.946 3.521 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.248 -7.053 2.460 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.368 -7.691 3.870 1.00 0.00 H new