USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 277 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 180:sc= 0.454 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -153:sc= 0.486 (180deg=-0.232) USER MOD Single : A 1 ASP N :NH3+ -176:sc= 0.199 (180deg=0.0655) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0269 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 170:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 1.15 K(o=1.1,f=-0.68) USER MOD Single : A 25 SER OG : rot 180:sc= 1.12 USER MOD Single : A 29 ASN : amide:sc= 0.86 K(o=0.86,f=-0.028) USER MOD Single : A 31 SER OG : rot 65:sc= 1.03 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0.295 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.259 1.718 15.512 1.00 1.00 N ATOM 2 CA ASP A 1 7.651 1.287 15.328 1.00 1.00 C ATOM 3 C ASP A 1 7.737 0.339 14.137 1.00 1.00 C ATOM 4 O ASP A 1 7.954 -0.863 14.308 1.00 1.00 O ATOM 5 CB ASP A 1 8.221 0.632 16.597 1.00 1.00 C ATOM 6 CG ASP A 1 7.977 1.420 17.872 1.00 1.00 C ATOM 7 OD1 ASP A 1 7.728 2.646 17.782 1.00 1.00 O ATOM 8 OD2 ASP A 1 7.992 0.790 18.952 1.00 1.00 O ATOM 0 H1 ASP A 1 6.211 2.417 16.281 1.00 1.00 H new ATOM 0 H2 ASP A 1 5.909 2.147 14.632 1.00 1.00 H new ATOM 0 H3 ASP A 1 5.670 0.896 15.754 1.00 1.00 H new ATOM 0 HA ASP A 1 8.260 2.169 15.130 1.00 1.00 H new ATOM 0 HB2 ASP A 1 7.783 -0.360 16.708 1.00 1.00 H new ATOM 0 HB3 ASP A 1 9.295 0.494 16.469 1.00 1.00 H new ATOM 15 N GLU A 2 7.550 0.835 12.914 1.00 1.00 N ATOM 16 CA GLU A 2 7.508 0.015 11.710 1.00 1.00 C ATOM 17 C GLU A 2 7.989 0.863 10.534 1.00 1.00 C ATOM 18 O GLU A 2 7.732 2.071 10.492 1.00 1.00 O ATOM 19 CB GLU A 2 6.057 -0.460 11.484 1.00 1.00 C ATOM 20 CG GLU A 2 5.897 -1.424 10.297 1.00 1.00 C ATOM 21 CD GLU A 2 4.434 -1.779 10.015 1.00 1.00 C ATOM 22 OE1 GLU A 2 3.624 -1.879 10.972 1.00 1.00 O ATOM 23 OE2 GLU A 2 4.077 -1.958 8.828 1.00 1.00 O ATOM 0 H GLU A 2 7.422 1.831 12.733 1.00 1.00 H new ATOM 0 HA GLU A 2 8.152 -0.859 11.807 1.00 1.00 H new ATOM 0 HB2 GLU A 2 5.700 -0.951 12.389 1.00 1.00 H new ATOM 0 HB3 GLU A 2 5.421 0.410 11.322 1.00 1.00 H new ATOM 0 HG2 GLU A 2 6.335 -0.973 9.407 1.00 1.00 H new ATOM 0 HG3 GLU A 2 6.456 -2.338 10.499 1.00 1.00 H new ATOM 30 N ALA A 3 8.688 0.249 9.579 1.00 1.00 N ATOM 31 CA ALA A 3 9.082 0.876 8.328 1.00 1.00 C ATOM 32 C ALA A 3 7.925 0.616 7.358 1.00 1.00 C ATOM 33 O ALA A 3 7.985 -0.332 6.568 1.00 1.00 O ATOM 34 CB ALA A 3 10.414 0.290 7.845 1.00 1.00 C ATOM 0 H ALA A 3 9.000 -0.719 9.660 1.00 1.00 H new ATOM 0 HA ALA A 3 9.254 1.948 8.424 1.00 1.00 H new ATOM 0 HB1 ALA A 3 10.702 0.765 6.907 1.00 1.00 H new ATOM 0 HB2 ALA A 3 11.184 0.471 8.595 1.00 1.00 H new ATOM 0 HB3 ALA A 3 10.304 -0.783 7.689 1.00 1.00 H new ATOM 40 N ILE A 4 6.875 1.443 7.434 1.00 1.00 N ATOM 41 CA ILE A 4 5.612 1.270 6.706 1.00 1.00 C ATOM 42 C ILE A 4 5.829 1.740 5.262 1.00 1.00 C ATOM 43 O ILE A 4 5.336 2.783 4.818 1.00 1.00 O ATOM 44 CB ILE A 4 4.439 2.010 7.410 1.00 1.00 C ATOM 45 CG1 ILE A 4 4.434 1.814 8.943 1.00 1.00 C ATOM 46 CG2 ILE A 4 3.115 1.499 6.806 1.00 1.00 C ATOM 47 CD1 ILE A 4 3.365 2.615 9.687 1.00 1.00 C ATOM 0 H ILE A 4 6.881 2.277 8.022 1.00 1.00 H new ATOM 0 HA ILE A 4 5.323 0.219 6.698 1.00 1.00 H new ATOM 0 HB ILE A 4 4.562 3.080 7.241 1.00 1.00 H new ATOM 0 HG12 ILE A 4 4.291 0.755 9.160 1.00 1.00 H new ATOM 0 HG13 ILE A 4 5.413 2.090 9.334 1.00 1.00 H new ATOM 0 HG21 ILE A 4 2.277 2.005 7.285 1.00 1.00 H new ATOM 0 HG22 ILE A 4 3.100 1.706 5.736 1.00 1.00 H new ATOM 0 HG23 ILE A 4 3.031 0.425 6.969 1.00 1.00 H new ATOM 0 HD11 ILE A 4 3.438 2.414 10.756 1.00 1.00 H new ATOM 0 HD12 ILE A 4 3.516 3.679 9.507 1.00 1.00 H new ATOM 0 HD13 ILE A 4 2.377 2.323 9.330 1.00 1.00 H new ATOM 59 N ARG A 5 6.632 0.974 4.531 1.00 1.00 N ATOM 60 CA ARG A 5 7.091 1.292 3.197 1.00 1.00 C ATOM 61 C ARG A 5 6.984 0.093 2.270 1.00 1.00 C ATOM 62 O ARG A 5 6.699 -1.027 2.704 1.00 1.00 O ATOM 63 CB ARG A 5 8.524 1.851 3.265 1.00 1.00 C ATOM 64 CG ARG A 5 8.630 3.179 4.029 1.00 1.00 C ATOM 65 CD ARG A 5 9.940 3.886 3.671 1.00 1.00 C ATOM 66 NE ARG A 5 10.427 4.715 4.778 1.00 1.00 N ATOM 67 CZ ARG A 5 10.381 6.040 4.924 1.00 1.00 C ATOM 68 NH1 ARG A 5 9.690 6.828 4.106 1.00 1.00 N ATOM 69 NH2 ARG A 5 11.038 6.580 5.933 1.00 1.00 N ATOM 0 H ARG A 5 6.991 0.082 4.871 1.00 1.00 H new ATOM 0 HA ARG A 5 6.445 2.061 2.773 1.00 1.00 H new ATOM 0 HB2 ARG A 5 9.170 1.114 3.742 1.00 1.00 H new ATOM 0 HB3 ARG A 5 8.898 1.994 2.251 1.00 1.00 H new ATOM 0 HG2 ARG A 5 7.783 3.819 3.782 1.00 1.00 H new ATOM 0 HG3 ARG A 5 8.588 2.995 5.103 1.00 1.00 H new ATOM 0 HD2 ARG A 5 10.695 3.144 3.412 1.00 1.00 H new ATOM 0 HD3 ARG A 5 9.789 4.508 2.789 1.00 1.00 H new ATOM 0 HE ARG A 5 10.863 4.206 5.546 1.00 1.00 H new ATOM 0 HH11 ARG A 5 9.167 6.424 3.329 1.00 1.00 H new ATOM 0 HH12 ARG A 5 9.683 7.837 4.255 1.00 1.00 H new ATOM 0 HH21 ARG A 5 11.563 5.987 6.576 1.00 1.00 H new ATOM 0 HH22 ARG A 5 11.021 7.591 6.070 1.00 1.00 H new ATOM 83 N CYS A 6 7.199 0.373 0.993 1.00 1.00 N ATOM 84 CA CYS A 6 7.136 -0.491 -0.166 1.00 1.00 C ATOM 85 C CYS A 6 8.284 -0.129 -1.109 1.00 1.00 C ATOM 86 O CYS A 6 8.909 0.921 -0.960 1.00 1.00 O ATOM 87 CB CYS A 6 5.764 -0.339 -0.840 1.00 1.00 C ATOM 88 SG CYS A 6 4.905 1.255 -0.676 1.00 1.00 S ATOM 0 H CYS A 6 7.451 1.323 0.718 1.00 1.00 H new ATOM 0 HA CYS A 6 7.247 -1.537 0.119 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.890 -0.543 -1.903 1.00 1.00 H new ATOM 0 HB3 CYS A 6 5.109 -1.114 -0.442 1.00 1.00 H new ATOM 93 N THR A 7 8.549 -0.983 -2.095 1.00 1.00 N ATOM 94 CA THR A 7 9.670 -0.850 -3.012 1.00 1.00 C ATOM 95 C THR A 7 9.125 -0.799 -4.438 1.00 1.00 C ATOM 96 O THR A 7 9.330 0.194 -5.137 1.00 1.00 O ATOM 97 CB THR A 7 10.658 -1.985 -2.704 1.00 1.00 C ATOM 98 OG1 THR A 7 11.238 -1.743 -1.435 1.00 1.00 O ATOM 99 CG2 THR A 7 11.797 -2.151 -3.702 1.00 1.00 C ATOM 0 H THR A 7 7.974 -1.805 -2.280 1.00 1.00 H new ATOM 0 HA THR A 7 10.233 0.076 -2.893 1.00 1.00 H new ATOM 0 HB THR A 7 10.070 -2.902 -2.750 1.00 1.00 H new ATOM 0 HG1 THR A 7 11.871 -2.460 -1.222 1.00 1.00 H new ATOM 0 HG21 THR A 7 12.435 -2.978 -3.391 1.00 1.00 H new ATOM 0 HG22 THR A 7 11.387 -2.360 -4.690 1.00 1.00 H new ATOM 0 HG23 THR A 7 12.385 -1.234 -3.739 1.00 1.00 H new ATOM 107 N GLY A 8 8.426 -1.842 -4.881 1.00 1.00 N ATOM 108 CA GLY A 8 7.734 -1.821 -6.156 1.00 1.00 C ATOM 109 C GLY A 8 6.518 -0.900 -6.035 1.00 1.00 C ATOM 110 O GLY A 8 6.012 -0.648 -4.937 1.00 1.00 O ATOM 0 H GLY A 8 8.327 -2.717 -4.366 1.00 1.00 H new ATOM 0 HA2 GLY A 8 8.400 -1.467 -6.943 1.00 1.00 H new ATOM 0 HA3 GLY A 8 7.420 -2.827 -6.433 1.00 1.00 H new ATOM 114 N THR A 9 6.012 -0.427 -7.166 1.00 1.00 N ATOM 115 CA THR A 9 4.833 0.421 -7.273 1.00 1.00 C ATOM 116 C THR A 9 3.635 -0.210 -6.550 1.00 1.00 C ATOM 117 O THR A 9 3.043 0.421 -5.676 1.00 1.00 O ATOM 118 CB THR A 9 4.545 0.671 -8.764 1.00 1.00 C ATOM 119 OG1 THR A 9 5.744 0.966 -9.460 1.00 1.00 O ATOM 120 CG2 THR A 9 3.559 1.815 -8.993 1.00 1.00 C ATOM 0 H THR A 9 6.430 -0.633 -8.073 1.00 1.00 H new ATOM 0 HA THR A 9 5.015 1.378 -6.784 1.00 1.00 H new ATOM 0 HB THR A 9 4.097 -0.248 -9.143 1.00 1.00 H new ATOM 0 HG1 THR A 9 5.543 1.121 -10.407 1.00 1.00 H new ATOM 0 HG21 THR A 9 3.395 1.945 -10.063 1.00 1.00 H new ATOM 0 HG22 THR A 9 2.612 1.582 -8.506 1.00 1.00 H new ATOM 0 HG23 THR A 9 3.966 2.735 -8.574 1.00 1.00 H new ATOM 128 N LYS A 10 3.272 -1.454 -6.894 1.00 1.00 N ATOM 129 CA LYS A 10 2.096 -2.113 -6.322 1.00 1.00 C ATOM 130 C LYS A 10 2.391 -2.929 -5.064 1.00 1.00 C ATOM 131 O LYS A 10 1.497 -3.616 -4.580 1.00 1.00 O ATOM 132 CB LYS A 10 1.326 -2.906 -7.393 1.00 1.00 C ATOM 133 CG LYS A 10 1.988 -4.211 -7.853 1.00 1.00 C ATOM 134 CD LYS A 10 1.146 -4.934 -8.914 1.00 1.00 C ATOM 135 CE LYS A 10 1.092 -4.135 -10.222 1.00 1.00 C ATOM 136 NZ LYS A 10 0.759 -4.986 -11.380 1.00 1.00 N ATOM 0 H LYS A 10 3.781 -2.024 -7.569 1.00 1.00 H new ATOM 0 HA LYS A 10 1.438 -1.318 -5.972 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.335 -3.139 -7.004 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.184 -2.265 -8.263 1.00 1.00 H new ATOM 0 HG2 LYS A 10 2.976 -3.994 -8.259 1.00 1.00 H new ATOM 0 HG3 LYS A 10 2.133 -4.867 -6.995 1.00 1.00 H new ATOM 0 HD2 LYS A 10 1.567 -5.921 -9.105 1.00 1.00 H new ATOM 0 HD3 LYS A 10 0.135 -5.087 -8.537 1.00 1.00 H new ATOM 0 HE2 LYS A 10 0.350 -3.341 -10.131 1.00 1.00 H new ATOM 0 HE3 LYS A 10 2.055 -3.653 -10.392 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 0.733 -4.405 -12.242 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 1.480 -5.728 -11.484 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -0.172 -5.426 -11.231 1.00 1.00 H new ATOM 150 N ASP A 11 3.609 -2.869 -4.517 1.00 1.00 N ATOM 151 CA ASP A 11 4.049 -3.719 -3.405 1.00 1.00 C ATOM 152 C ASP A 11 3.037 -3.756 -2.269 1.00 1.00 C ATOM 153 O ASP A 11 2.578 -4.834 -1.887 1.00 1.00 O ATOM 154 CB ASP A 11 5.399 -3.242 -2.840 1.00 1.00 C ATOM 155 CG ASP A 11 6.620 -3.950 -3.405 1.00 1.00 C ATOM 156 OD1 ASP A 11 6.511 -4.714 -4.385 1.00 1.00 O ATOM 157 OD2 ASP A 11 7.725 -3.726 -2.863 1.00 1.00 O ATOM 0 H ASP A 11 4.327 -2.220 -4.838 1.00 1.00 H new ATOM 0 HA ASP A 11 4.151 -4.723 -3.818 1.00 1.00 H new ATOM 0 HB2 ASP A 11 5.498 -2.173 -3.030 1.00 1.00 H new ATOM 0 HB3 ASP A 11 5.390 -3.374 -1.758 1.00 1.00 H new ATOM 162 N CYS A 12 2.677 -2.583 -1.746 1.00 1.00 N ATOM 163 CA CYS A 12 1.837 -2.479 -0.562 1.00 1.00 C ATOM 164 C CYS A 12 0.353 -2.740 -0.840 1.00 1.00 C ATOM 165 O CYS A 12 -0.463 -2.571 0.072 1.00 1.00 O ATOM 166 CB CYS A 12 2.092 -1.139 0.134 1.00 1.00 C ATOM 167 SG CYS A 12 2.238 -1.232 1.932 1.00 1.00 S ATOM 0 H CYS A 12 2.961 -1.683 -2.133 1.00 1.00 H new ATOM 0 HA CYS A 12 2.121 -3.279 0.121 1.00 1.00 H new ATOM 0 HB2 CYS A 12 3.008 -0.706 -0.268 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.280 -0.456 -0.115 1.00 1.00 H new ATOM 172 N TYR A 13 -0.032 -3.129 -2.065 1.00 1.00 N ATOM 173 CA TYR A 13 -1.405 -3.538 -2.351 1.00 1.00 C ATOM 174 C TYR A 13 -1.759 -4.708 -1.439 1.00 1.00 C ATOM 175 O TYR A 13 -2.818 -4.684 -0.822 1.00 1.00 O ATOM 176 CB TYR A 13 -1.599 -4.009 -3.800 1.00 1.00 C ATOM 177 CG TYR A 13 -1.706 -2.984 -4.913 1.00 1.00 C ATOM 178 CD1 TYR A 13 -1.081 -1.720 -4.865 1.00 1.00 C ATOM 179 CD2 TYR A 13 -2.392 -3.370 -6.076 1.00 1.00 C ATOM 180 CE1 TYR A 13 -1.109 -0.877 -5.991 1.00 1.00 C ATOM 181 CE2 TYR A 13 -2.444 -2.529 -7.194 1.00 1.00 C ATOM 182 CZ TYR A 13 -1.779 -1.285 -7.168 1.00 1.00 C ATOM 183 OH TYR A 13 -1.766 -0.496 -8.276 1.00 1.00 O ATOM 0 H TYR A 13 0.593 -3.167 -2.870 1.00 1.00 H new ATOM 0 HA TYR A 13 -2.042 -2.669 -2.187 1.00 1.00 H new ATOM 0 HB2 TYR A 13 -0.766 -4.668 -4.043 1.00 1.00 H new ATOM 0 HB3 TYR A 13 -2.504 -4.616 -3.827 1.00 1.00 H new ATOM 0 HD1 TYR A 13 -0.581 -1.399 -3.963 1.00 1.00 H new ATOM 0 HD2 TYR A 13 -2.887 -4.330 -6.108 1.00 1.00 H new ATOM 0 HE1 TYR A 13 -0.618 0.084 -5.957 1.00 1.00 H new ATOM 0 HE2 TYR A 13 -2.992 -2.832 -8.074 1.00 1.00 H new ATOM 0 HH TYR A 13 -2.274 -0.930 -8.993 1.00 1.00 H new ATOM 193 N ILE A 14 -0.877 -5.710 -1.366 1.00 1.00 N ATOM 194 CA ILE A 14 -1.081 -6.963 -0.653 1.00 1.00 C ATOM 195 C ILE A 14 -1.474 -6.694 0.815 1.00 1.00 C ATOM 196 O ILE A 14 -2.586 -7.068 1.190 1.00 1.00 O ATOM 197 CB ILE A 14 0.138 -7.906 -0.857 1.00 1.00 C ATOM 198 CG1 ILE A 14 0.286 -8.367 -2.331 1.00 1.00 C ATOM 199 CG2 ILE A 14 0.013 -9.159 0.027 1.00 1.00 C ATOM 200 CD1 ILE A 14 1.100 -7.431 -3.230 1.00 1.00 C ATOM 0 H ILE A 14 0.034 -5.663 -1.823 1.00 1.00 H new ATOM 0 HA ILE A 14 -1.929 -7.505 -1.071 1.00 1.00 H new ATOM 0 HB ILE A 14 1.019 -7.328 -0.578 1.00 1.00 H new ATOM 0 HG12 ILE A 14 0.753 -9.352 -2.341 1.00 1.00 H new ATOM 0 HG13 ILE A 14 -0.709 -8.482 -2.760 1.00 1.00 H new ATOM 0 HG21 ILE A 14 0.877 -9.804 -0.132 1.00 1.00 H new ATOM 0 HG22 ILE A 14 -0.030 -8.862 1.075 1.00 1.00 H new ATOM 0 HG23 ILE A 14 -0.897 -9.699 -0.234 1.00 1.00 H new ATOM 0 HD11 ILE A 14 1.144 -7.842 -4.238 1.00 1.00 H new ATOM 0 HD12 ILE A 14 0.625 -6.450 -3.259 1.00 1.00 H new ATOM 0 HD13 ILE A 14 2.111 -7.333 -2.833 1.00 1.00 H new ATOM 212 N PRO A 15 -0.647 -6.046 1.659 1.00 1.00 N ATOM 213 CA PRO A 15 -0.972 -5.843 3.065 1.00 1.00 C ATOM 214 C PRO A 15 -2.212 -4.966 3.246 1.00 1.00 C ATOM 215 O PRO A 15 -3.076 -5.321 4.042 1.00 1.00 O ATOM 216 CB PRO A 15 0.274 -5.247 3.720 1.00 1.00 C ATOM 217 CG PRO A 15 1.036 -4.639 2.546 1.00 1.00 C ATOM 218 CD PRO A 15 0.707 -5.592 1.406 1.00 1.00 C ATOM 0 HA PRO A 15 -1.233 -6.787 3.544 1.00 1.00 H new ATOM 0 HB2 PRO A 15 0.015 -4.494 4.464 1.00 1.00 H new ATOM 0 HB3 PRO A 15 0.863 -6.009 4.230 1.00 1.00 H new ATOM 0 HG2 PRO A 15 0.706 -3.622 2.332 1.00 1.00 H new ATOM 0 HG3 PRO A 15 2.108 -4.593 2.739 1.00 1.00 H new ATOM 0 HD2 PRO A 15 0.779 -5.090 0.441 1.00 1.00 H new ATOM 0 HD3 PRO A 15 1.404 -6.430 1.381 1.00 1.00 H new ATOM 226 N CYS A 16 -2.357 -3.874 2.482 1.00 1.00 N ATOM 227 CA CYS A 16 -3.568 -3.056 2.526 1.00 1.00 C ATOM 228 C CYS A 16 -4.793 -3.913 2.244 1.00 1.00 C ATOM 229 O CYS A 16 -5.747 -3.882 3.011 1.00 1.00 O ATOM 230 CB CYS A 16 -3.480 -1.920 1.513 1.00 1.00 C ATOM 231 SG CYS A 16 -4.953 -0.889 1.283 1.00 1.00 S ATOM 0 H CYS A 16 -1.649 -3.541 1.828 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.660 -2.628 3.524 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.657 -1.269 1.808 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.216 -2.350 0.547 1.00 1.00 H new ATOM 236 N ARG A 17 -4.771 -4.716 1.182 1.00 1.00 N ATOM 237 CA ARG A 17 -5.846 -5.641 0.866 1.00 1.00 C ATOM 238 C ARG A 17 -6.019 -6.665 1.985 1.00 1.00 C ATOM 239 O ARG A 17 -7.151 -7.021 2.284 1.00 1.00 O ATOM 240 CB ARG A 17 -5.561 -6.276 -0.497 1.00 1.00 C ATOM 241 CG ARG A 17 -6.664 -7.228 -0.965 1.00 1.00 C ATOM 242 CD ARG A 17 -6.330 -7.683 -2.384 1.00 1.00 C ATOM 243 NE ARG A 17 -7.150 -8.827 -2.786 1.00 1.00 N ATOM 244 CZ ARG A 17 -6.891 -9.622 -3.827 1.00 1.00 C ATOM 245 NH1 ARG A 17 -5.885 -9.362 -4.658 1.00 1.00 N ATOM 246 NH2 ARG A 17 -7.617 -10.707 -4.018 1.00 1.00 N ATOM 0 H ARG A 17 -4.000 -4.740 0.515 1.00 1.00 H new ATOM 0 HA ARG A 17 -6.798 -5.115 0.796 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -5.434 -5.487 -1.238 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.618 -6.821 -0.446 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -6.734 -8.086 -0.297 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -7.632 -6.728 -0.944 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -6.488 -6.858 -3.079 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -5.275 -7.951 -2.443 1.00 1.00 H new ATOM 0 HE ARG A 17 -7.980 -9.032 -2.230 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -5.296 -8.543 -4.505 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -5.703 -9.981 -5.448 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -8.372 -10.935 -3.372 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -7.423 -11.317 -4.812 1.00 1.00 H new ATOM 260 N TYR A 18 -4.951 -7.105 2.644 1.00 1.00 N ATOM 261 CA TYR A 18 -5.060 -7.966 3.814 1.00 1.00 C ATOM 262 C TYR A 18 -5.781 -7.254 4.968 1.00 1.00 C ATOM 263 O TYR A 18 -6.547 -7.899 5.686 1.00 1.00 O ATOM 264 CB TYR A 18 -3.669 -8.458 4.247 1.00 1.00 C ATOM 265 CG TYR A 18 -3.605 -9.948 4.502 1.00 1.00 C ATOM 266 CD1 TYR A 18 -3.440 -10.828 3.415 1.00 1.00 C ATOM 267 CD2 TYR A 18 -3.690 -10.458 5.812 1.00 1.00 C ATOM 268 CE1 TYR A 18 -3.348 -12.213 3.632 1.00 1.00 C ATOM 269 CE2 TYR A 18 -3.580 -11.841 6.036 1.00 1.00 C ATOM 270 CZ TYR A 18 -3.412 -12.725 4.947 1.00 1.00 C ATOM 271 OH TYR A 18 -3.254 -14.063 5.146 1.00 1.00 O ATOM 0 H TYR A 18 -3.992 -6.876 2.383 1.00 1.00 H new ATOM 0 HA TYR A 18 -5.662 -8.833 3.543 1.00 1.00 H new ATOM 0 HB2 TYR A 18 -2.945 -8.199 3.475 1.00 1.00 H new ATOM 0 HB3 TYR A 18 -3.372 -7.930 5.153 1.00 1.00 H new ATOM 0 HD1 TYR A 18 -3.384 -10.436 2.410 1.00 1.00 H new ATOM 0 HD2 TYR A 18 -3.840 -9.786 6.644 1.00 1.00 H new ATOM 0 HE1 TYR A 18 -3.229 -12.885 2.795 1.00 1.00 H new ATOM 0 HE2 TYR A 18 -3.624 -12.229 7.043 1.00 1.00 H new ATOM 0 HH TYR A 18 -3.323 -14.262 6.103 1.00 1.00 H new ATOM 281 N ILE A 19 -5.539 -5.957 5.170 1.00 1.00 N ATOM 282 CA ILE A 19 -6.049 -5.163 6.292 1.00 1.00 C ATOM 283 C ILE A 19 -7.475 -4.646 6.036 1.00 1.00 C ATOM 284 O ILE A 19 -8.299 -4.641 6.953 1.00 1.00 O ATOM 285 CB ILE A 19 -5.074 -3.976 6.535 1.00 1.00 C ATOM 286 CG1 ILE A 19 -3.693 -4.463 7.036 1.00 1.00 C ATOM 287 CG2 ILE A 19 -5.627 -2.942 7.536 1.00 1.00 C ATOM 288 CD1 ILE A 19 -2.571 -3.463 6.713 1.00 1.00 C ATOM 0 H ILE A 19 -4.961 -5.409 4.533 1.00 1.00 H new ATOM 0 HA ILE A 19 -6.103 -5.799 7.176 1.00 1.00 H new ATOM 0 HB ILE A 19 -4.963 -3.492 5.565 1.00 1.00 H new ATOM 0 HG12 ILE A 19 -3.735 -4.623 8.113 1.00 1.00 H new ATOM 0 HG13 ILE A 19 -3.462 -5.425 6.580 1.00 1.00 H new ATOM 0 HG21 ILE A 19 -4.903 -2.137 7.665 1.00 1.00 H new ATOM 0 HG22 ILE A 19 -6.562 -2.531 7.155 1.00 1.00 H new ATOM 0 HG23 ILE A 19 -5.807 -3.425 8.496 1.00 1.00 H new ATOM 0 HD11 ILE A 19 -1.622 -3.849 7.084 1.00 1.00 H new ATOM 0 HD12 ILE A 19 -2.509 -3.322 5.634 1.00 1.00 H new ATOM 0 HD13 ILE A 19 -2.786 -2.508 7.192 1.00 1.00 H new ATOM 300 N THR A 20 -7.795 -4.237 4.806 1.00 1.00 N ATOM 301 CA THR A 20 -9.042 -3.571 4.427 1.00 1.00 C ATOM 302 C THR A 20 -9.913 -4.381 3.447 1.00 1.00 C ATOM 303 O THR A 20 -11.079 -4.044 3.233 1.00 1.00 O ATOM 304 CB THR A 20 -8.627 -2.176 3.892 1.00 1.00 C ATOM 305 OG1 THR A 20 -9.544 -1.172 4.256 1.00 1.00 O ATOM 306 CG2 THR A 20 -8.451 -2.112 2.372 1.00 1.00 C ATOM 0 H THR A 20 -7.165 -4.367 4.014 1.00 1.00 H new ATOM 0 HA THR A 20 -9.703 -3.474 5.288 1.00 1.00 H new ATOM 0 HB THR A 20 -7.658 -2.002 4.360 1.00 1.00 H new ATOM 0 HG1 THR A 20 -9.168 -0.293 4.042 1.00 1.00 H new ATOM 0 HG21 THR A 20 -8.161 -1.102 2.082 1.00 1.00 H new ATOM 0 HG22 THR A 20 -7.676 -2.815 2.066 1.00 1.00 H new ATOM 0 HG23 THR A 20 -9.391 -2.373 1.886 1.00 1.00 H new ATOM 314 N GLY A 21 -9.378 -5.435 2.827 1.00 1.00 N ATOM 315 CA GLY A 21 -10.062 -6.231 1.813 1.00 1.00 C ATOM 316 C GLY A 21 -9.981 -5.644 0.400 1.00 1.00 C ATOM 317 O GLY A 21 -10.455 -6.286 -0.534 1.00 1.00 O ATOM 0 H GLY A 21 -8.433 -5.765 3.023 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -9.635 -7.234 1.804 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -11.110 -6.334 2.093 1.00 1.00 H new ATOM 321 N CYS A 22 -9.362 -4.474 0.193 1.00 1.00 N ATOM 322 CA CYS A 22 -9.361 -3.758 -1.086 1.00 1.00 C ATOM 323 C CYS A 22 -7.945 -3.334 -1.471 1.00 1.00 C ATOM 324 O CYS A 22 -7.168 -2.917 -0.612 1.00 1.00 O ATOM 325 CB CYS A 22 -10.275 -2.534 -0.966 1.00 1.00 C ATOM 326 SG CYS A 22 -11.928 -2.926 -0.328 1.00 1.00 S ATOM 0 H CYS A 22 -8.839 -3.992 0.924 1.00 1.00 H new ATOM 0 HA CYS A 22 -9.731 -4.418 -1.870 1.00 1.00 H new ATOM 0 HB2 CYS A 22 -9.805 -1.802 -0.309 1.00 1.00 H new ATOM 0 HB3 CYS A 22 -10.374 -2.066 -1.946 1.00 1.00 H new ATOM 331 N PHE A 23 -7.599 -3.409 -2.758 1.00 1.00 N ATOM 332 CA PHE A 23 -6.248 -3.148 -3.261 1.00 1.00 C ATOM 333 C PHE A 23 -6.022 -1.652 -3.528 1.00 1.00 C ATOM 334 O PHE A 23 -5.570 -1.276 -4.608 1.00 1.00 O ATOM 335 CB PHE A 23 -5.944 -4.046 -4.483 1.00 1.00 C ATOM 336 CG PHE A 23 -6.885 -3.930 -5.674 1.00 1.00 C ATOM 337 CD1 PHE A 23 -8.060 -4.706 -5.725 1.00 1.00 C ATOM 338 CD2 PHE A 23 -6.599 -3.046 -6.735 1.00 1.00 C ATOM 339 CE1 PHE A 23 -8.960 -4.554 -6.794 1.00 1.00 C ATOM 340 CE2 PHE A 23 -7.517 -2.874 -7.783 1.00 1.00 C ATOM 341 CZ PHE A 23 -8.700 -3.626 -7.815 1.00 1.00 C ATOM 0 H PHE A 23 -8.261 -3.657 -3.493 1.00 1.00 H new ATOM 0 HA PHE A 23 -5.528 -3.416 -2.488 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -4.934 -3.822 -4.826 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -5.945 -5.084 -4.150 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -8.270 -5.419 -4.941 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -5.668 -2.498 -6.741 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -9.857 -5.155 -6.830 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -7.311 -2.160 -8.567 1.00 1.00 H new ATOM 0 HZ PHE A 23 -9.407 -3.492 -8.620 1.00 1.00 H new ATOM 351 N ASN A 24 -6.300 -0.777 -2.556 1.00 1.00 N ATOM 352 CA ASN A 24 -6.101 0.669 -2.705 1.00 1.00 C ATOM 353 C ASN A 24 -5.070 1.132 -1.694 1.00 1.00 C ATOM 354 O ASN A 24 -5.418 1.585 -0.599 1.00 1.00 O ATOM 355 CB ASN A 24 -7.409 1.454 -2.609 1.00 1.00 C ATOM 356 CG ASN A 24 -8.338 1.149 -3.771 1.00 1.00 C ATOM 357 OD1 ASN A 24 -7.904 1.023 -4.918 1.00 1.00 O ATOM 358 ND2 ASN A 24 -9.616 0.999 -3.496 1.00 1.00 N ATOM 0 H ASN A 24 -6.669 -1.050 -1.645 1.00 1.00 H new ATOM 0 HA ASN A 24 -5.725 0.870 -3.708 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -7.909 1.213 -1.671 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -7.191 2.522 -2.589 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -10.275 0.773 -4.241 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -9.948 1.109 -2.538 1.00 1.00 H new ATOM 365 N SER A 25 -3.805 0.988 -2.075 1.00 1.00 N ATOM 366 CA SER A 25 -2.622 1.255 -1.288 1.00 1.00 C ATOM 367 C SER A 25 -1.737 2.162 -2.133 1.00 1.00 C ATOM 368 O SER A 25 -1.066 1.698 -3.062 1.00 1.00 O ATOM 369 CB SER A 25 -1.941 -0.065 -0.932 1.00 1.00 C ATOM 370 OG SER A 25 -1.201 0.021 0.269 1.00 1.00 O ATOM 0 H SER A 25 -3.571 0.657 -3.011 1.00 1.00 H new ATOM 0 HA SER A 25 -2.850 1.749 -0.344 1.00 1.00 H new ATOM 0 HB2 SER A 25 -2.695 -0.846 -0.837 1.00 1.00 H new ATOM 0 HB3 SER A 25 -1.277 -0.360 -1.745 1.00 1.00 H new ATOM 0 HG SER A 25 -0.790 -0.847 0.463 1.00 1.00 H new ATOM 376 N ARG A 26 -1.756 3.464 -1.851 1.00 1.00 N ATOM 377 CA ARG A 26 -0.865 4.397 -2.522 1.00 1.00 C ATOM 378 C ARG A 26 0.495 4.250 -1.860 1.00 1.00 C ATOM 379 O ARG A 26 0.601 4.407 -0.639 1.00 1.00 O ATOM 380 CB ARG A 26 -1.383 5.837 -2.420 1.00 1.00 C ATOM 381 CG ARG A 26 -0.426 6.838 -3.071 1.00 1.00 C ATOM 382 CD ARG A 26 -0.983 8.267 -3.037 1.00 1.00 C ATOM 383 NE ARG A 26 -1.844 8.524 -4.199 1.00 1.00 N ATOM 384 CZ ARG A 26 -3.011 9.170 -4.236 1.00 1.00 C ATOM 385 NH1 ARG A 26 -3.634 9.572 -3.132 1.00 1.00 N ATOM 386 NH2 ARG A 26 -3.535 9.420 -5.424 1.00 1.00 N ATOM 0 H ARG A 26 -2.378 3.891 -1.164 1.00 1.00 H new ATOM 0 HA ARG A 26 -0.804 4.175 -3.587 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.360 5.906 -2.899 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.523 6.099 -1.371 1.00 1.00 H new ATOM 0 HG2 ARG A 26 0.534 6.810 -2.556 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -0.242 6.545 -4.104 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.551 8.418 -2.119 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -0.160 8.982 -3.024 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.507 8.163 -5.091 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -3.221 9.389 -2.218 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -4.525 10.063 -3.200 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -3.048 9.121 -6.269 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -4.426 9.912 -5.495 1.00 1.00 H new ATOM 400 N CYS A 27 1.502 3.924 -2.656 1.00 1.00 N ATOM 401 CA CYS A 27 2.893 3.891 -2.250 1.00 1.00 C ATOM 402 C CYS A 27 3.464 5.242 -2.676 1.00 1.00 C ATOM 403 O CYS A 27 3.719 5.435 -3.865 1.00 1.00 O ATOM 404 CB CYS A 27 3.604 2.716 -2.932 1.00 1.00 C ATOM 405 SG CYS A 27 3.407 1.158 -2.048 1.00 1.00 S ATOM 0 H CYS A 27 1.366 3.667 -3.634 1.00 1.00 H new ATOM 0 HA CYS A 27 3.023 3.740 -1.178 1.00 1.00 H new ATOM 0 HB2 CYS A 27 3.217 2.603 -3.945 1.00 1.00 H new ATOM 0 HB3 CYS A 27 4.666 2.944 -3.021 1.00 1.00 H new ATOM 410 N ILE A 28 3.609 6.194 -1.749 1.00 1.00 N ATOM 411 CA ILE A 28 4.072 7.562 -2.007 1.00 1.00 C ATOM 412 C ILE A 28 5.225 7.844 -1.045 1.00 1.00 C ATOM 413 O ILE A 28 5.128 7.532 0.143 1.00 1.00 O ATOM 414 CB ILE A 28 2.894 8.563 -1.936 1.00 1.00 C ATOM 415 CG1 ILE A 28 3.320 10.028 -2.166 1.00 1.00 C ATOM 416 CG2 ILE A 28 2.100 8.474 -0.616 1.00 1.00 C ATOM 417 CD1 ILE A 28 3.915 10.300 -3.552 1.00 1.00 C ATOM 0 H ILE A 28 3.400 6.028 -0.764 1.00 1.00 H new ATOM 0 HA ILE A 28 4.455 7.682 -3.020 1.00 1.00 H new ATOM 0 HB ILE A 28 2.244 8.259 -2.757 1.00 1.00 H new ATOM 0 HG12 ILE A 28 2.453 10.673 -2.022 1.00 1.00 H new ATOM 0 HG13 ILE A 28 4.053 10.305 -1.408 1.00 1.00 H new ATOM 0 HG21 ILE A 28 1.288 9.201 -0.630 1.00 1.00 H new ATOM 0 HG22 ILE A 28 1.687 7.471 -0.507 1.00 1.00 H new ATOM 0 HG23 ILE A 28 2.763 8.686 0.223 1.00 1.00 H new ATOM 0 HD11 ILE A 28 4.188 11.352 -3.631 1.00 1.00 H new ATOM 0 HD12 ILE A 28 4.803 9.683 -3.694 1.00 1.00 H new ATOM 0 HD13 ILE A 28 3.178 10.058 -4.318 1.00 1.00 H new ATOM 429 N ASN A 29 6.326 8.426 -1.538 1.00 1.00 N ATOM 430 CA ASN A 29 7.570 8.609 -0.774 1.00 1.00 C ATOM 431 C ASN A 29 7.967 7.241 -0.197 1.00 1.00 C ATOM 432 O ASN A 29 8.259 7.106 0.997 1.00 1.00 O ATOM 433 CB ASN A 29 7.430 9.708 0.296 1.00 1.00 C ATOM 434 CG ASN A 29 8.786 10.249 0.731 1.00 1.00 C ATOM 435 OD1 ASN A 29 9.102 11.405 0.475 1.00 1.00 O ATOM 436 ND2 ASN A 29 9.634 9.455 1.357 1.00 1.00 N ATOM 0 H ASN A 29 6.380 8.788 -2.490 1.00 1.00 H new ATOM 0 HA ASN A 29 8.370 8.964 -1.424 1.00 1.00 H new ATOM 0 HB2 ASN A 29 6.822 10.523 -0.097 1.00 1.00 H new ATOM 0 HB3 ASN A 29 6.904 9.307 1.162 1.00 1.00 H new ATOM 0 HD21 ASN A 29 10.553 9.803 1.628 1.00 1.00 H new ATOM 0 HD22 ASN A 29 9.370 8.493 1.570 1.00 1.00 H new ATOM 443 N LYS A 30 7.886 6.199 -1.035 1.00 1.00 N ATOM 444 CA LYS A 30 8.053 4.785 -0.687 1.00 1.00 C ATOM 445 C LYS A 30 7.125 4.307 0.438 1.00 1.00 C ATOM 446 O LYS A 30 7.199 3.142 0.798 1.00 1.00 O ATOM 447 CB LYS A 30 9.532 4.469 -0.349 1.00 1.00 C ATOM 448 CG LYS A 30 10.279 3.836 -1.528 1.00 1.00 C ATOM 449 CD LYS A 30 11.396 2.901 -1.040 1.00 1.00 C ATOM 450 CE LYS A 30 11.884 2.097 -2.242 1.00 1.00 C ATOM 451 NZ LYS A 30 12.655 0.893 -1.873 1.00 1.00 N ATOM 0 H LYS A 30 7.691 6.329 -2.028 1.00 1.00 H new ATOM 0 HA LYS A 30 7.760 4.226 -1.575 1.00 1.00 H new ATOM 0 HB2 LYS A 30 10.038 5.388 -0.053 1.00 1.00 H new ATOM 0 HB3 LYS A 30 9.570 3.794 0.506 1.00 1.00 H new ATOM 0 HG2 LYS A 30 9.578 3.277 -2.148 1.00 1.00 H new ATOM 0 HG3 LYS A 30 10.705 4.619 -2.155 1.00 1.00 H new ATOM 0 HD2 LYS A 30 12.214 3.476 -0.606 1.00 1.00 H new ATOM 0 HD3 LYS A 30 11.025 2.236 -0.260 1.00 1.00 H new ATOM 0 HE2 LYS A 30 11.025 1.798 -2.842 1.00 1.00 H new ATOM 0 HE3 LYS A 30 12.504 2.737 -2.870 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 13.318 0.657 -2.639 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 13.187 1.076 -0.999 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 12.004 0.097 -1.721 1.00 1.00 H new ATOM 465 N SER A 31 6.248 5.141 0.990 1.00 1.00 N ATOM 466 CA SER A 31 5.442 4.832 2.159 1.00 1.00 C ATOM 467 C SER A 31 4.018 4.499 1.754 1.00 1.00 C ATOM 468 O SER A 31 3.496 5.071 0.792 1.00 1.00 O ATOM 469 CB SER A 31 5.505 6.027 3.109 1.00 1.00 C ATOM 470 OG SER A 31 6.853 6.469 3.245 1.00 1.00 O ATOM 0 H SER A 31 6.076 6.077 0.623 1.00 1.00 H new ATOM 0 HA SER A 31 5.831 3.951 2.670 1.00 1.00 H new ATOM 0 HB2 SER A 31 4.884 6.838 2.729 1.00 1.00 H new ATOM 0 HB3 SER A 31 5.104 5.749 4.084 1.00 1.00 H new ATOM 0 HG SER A 31 7.175 6.808 2.384 1.00 1.00 H new ATOM 476 N CYS A 32 3.406 3.561 2.470 1.00 1.00 N ATOM 477 CA CYS A 32 2.080 3.081 2.129 1.00 1.00 C ATOM 478 C CYS A 32 1.002 3.973 2.735 1.00 1.00 C ATOM 479 O CYS A 32 1.137 4.451 3.864 1.00 1.00 O ATOM 480 CB CYS A 32 1.871 1.667 2.671 1.00 1.00 C ATOM 481 SG CYS A 32 3.216 0.491 2.388 1.00 1.00 S ATOM 0 H CYS A 32 3.814 3.119 3.294 1.00 1.00 H new ATOM 0 HA CYS A 32 2.003 3.091 1.042 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.697 1.735 3.745 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.963 1.261 2.226 1.00 1.00 H new ATOM 486 N LYS A 33 -0.110 4.127 2.020 1.00 1.00 N ATOM 487 CA LYS A 33 -1.328 4.794 2.464 1.00 1.00 C ATOM 488 C LYS A 33 -2.454 3.896 1.983 1.00 1.00 C ATOM 489 O LYS A 33 -2.611 3.759 0.772 1.00 1.00 O ATOM 490 CB LYS A 33 -1.437 6.207 1.851 1.00 1.00 C ATOM 491 CG LYS A 33 -0.503 7.260 2.462 1.00 1.00 C ATOM 492 CD LYS A 33 -0.914 7.626 3.894 1.00 1.00 C ATOM 493 CE LYS A 33 -0.045 8.771 4.415 1.00 1.00 C ATOM 494 NZ LYS A 33 -0.318 9.071 5.834 1.00 1.00 N ATOM 0 H LYS A 33 -0.188 3.771 1.067 1.00 1.00 H new ATOM 0 HA LYS A 33 -1.353 4.936 3.544 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -1.231 6.139 0.783 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -2.465 6.553 1.956 1.00 1.00 H new ATOM 0 HG2 LYS A 33 0.519 6.882 2.463 1.00 1.00 H new ATOM 0 HG3 LYS A 33 -0.511 8.156 1.842 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -1.964 7.917 3.916 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -0.811 6.757 4.543 1.00 1.00 H new ATOM 0 HE2 LYS A 33 1.007 8.511 4.295 1.00 1.00 H new ATOM 0 HE3 LYS A 33 -0.223 9.663 3.815 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 0.292 9.853 6.147 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 -1.315 9.344 5.945 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 -0.123 8.228 6.411 1.00 1.00 H new ATOM 508 N CYS A 34 -3.227 3.273 2.874 1.00 1.00 N ATOM 509 CA CYS A 34 -4.291 2.343 2.492 1.00 1.00 C ATOM 510 C CYS A 34 -5.594 3.146 2.529 1.00 1.00 C ATOM 511 O CYS A 34 -5.757 4.015 3.394 1.00 1.00 O ATOM 512 CB CYS A 34 -4.298 1.156 3.468 1.00 1.00 C ATOM 513 SG CYS A 34 -5.440 -0.206 3.131 1.00 1.00 S ATOM 0 H CYS A 34 -3.133 3.399 3.882 1.00 1.00 H new ATOM 0 HA CYS A 34 -4.152 1.924 1.496 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -3.289 0.746 3.504 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -4.521 1.542 4.463 1.00 1.00 H new ATOM 518 N TYR A 35 -6.515 2.901 1.595 1.00 1.00 N ATOM 519 CA TYR A 35 -7.725 3.717 1.443 1.00 1.00 C ATOM 520 C TYR A 35 -9.043 2.954 1.589 1.00 1.00 C ATOM 521 O TYR A 35 -10.081 3.602 1.714 1.00 1.00 O ATOM 522 CB TYR A 35 -7.689 4.435 0.083 1.00 1.00 C ATOM 523 CG TYR A 35 -6.641 5.516 -0.077 1.00 1.00 C ATOM 524 CD1 TYR A 35 -5.296 5.165 -0.268 1.00 1.00 C ATOM 525 CD2 TYR A 35 -7.006 6.878 -0.041 1.00 1.00 C ATOM 526 CE1 TYR A 35 -4.319 6.162 -0.369 1.00 1.00 C ATOM 527 CE2 TYR A 35 -6.025 7.880 -0.161 1.00 1.00 C ATOM 528 CZ TYR A 35 -4.666 7.527 -0.314 1.00 1.00 C ATOM 529 OH TYR A 35 -3.695 8.476 -0.400 1.00 1.00 O ATOM 0 H TYR A 35 -6.446 2.135 0.925 1.00 1.00 H new ATOM 0 HA TYR A 35 -7.709 4.427 2.270 1.00 1.00 H new ATOM 0 HB2 TYR A 35 -7.531 3.688 -0.694 1.00 1.00 H new ATOM 0 HB3 TYR A 35 -8.668 4.879 -0.096 1.00 1.00 H new ATOM 0 HD1 TYR A 35 -5.014 4.125 -0.337 1.00 1.00 H new ATOM 0 HD2 TYR A 35 -8.043 7.153 0.079 1.00 1.00 H new ATOM 0 HE1 TYR A 35 -3.283 5.881 -0.491 1.00 1.00 H new ATOM 0 HE2 TYR A 35 -6.312 8.921 -0.136 1.00 1.00 H new ATOM 0 HH TYR A 35 -4.102 9.366 -0.347 1.00 1.00 H new ATOM 539 N GLY A 36 -9.045 1.620 1.612 1.00 1.00 N ATOM 540 CA GLY A 36 -10.301 0.873 1.595 1.00 1.00 C ATOM 541 C GLY A 36 -10.882 0.834 0.179 1.00 1.00 C ATOM 542 O GLY A 36 -10.229 1.266 -0.772 1.00 1.00 O ATOM 0 H GLY A 36 -8.204 1.043 1.642 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -10.132 -0.142 1.953 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -11.016 1.336 2.275 1.00 1.00 H new ATOM 546 N CYS A 37 -12.077 0.270 0.001 1.00 1.00 N ATOM 547 CA CYS A 37 -12.767 0.296 -1.288 1.00 1.00 C ATOM 548 C CYS A 37 -13.376 1.682 -1.441 1.00 1.00 C ATOM 549 O CYS A 37 -14.359 2.006 -0.769 1.00 1.00 O ATOM 550 CB CYS A 37 -13.832 -0.797 -1.384 1.00 1.00 C ATOM 551 SG CYS A 37 -13.185 -2.423 -1.840 1.00 1.00 S ATOM 0 H CYS A 37 -12.589 -0.213 0.739 1.00 1.00 H new ATOM 0 HA CYS A 37 -12.064 0.095 -2.096 1.00 1.00 H new ATOM 0 HB2 CYS A 37 -14.342 -0.877 -0.424 1.00 1.00 H new ATOM 0 HB3 CYS A 37 -14.580 -0.497 -2.118 1.00 1.00 H new ATOM 556 N THR A 38 -12.756 2.526 -2.258 1.00 1.00 N ATOM 557 CA THR A 38 -13.101 3.925 -2.424 1.00 1.00 C ATOM 558 C THR A 38 -12.555 4.345 -3.788 1.00 1.00 C ATOM 559 O THR A 38 -13.081 5.307 -4.382 1.00 1.00 O ATOM 560 CB THR A 38 -12.531 4.673 -1.201 1.00 1.00 C ATOM 561 OG1 THR A 38 -13.099 5.949 -1.014 1.00 1.00 O ATOM 562 CG2 THR A 38 -11.013 4.801 -1.198 1.00 1.00 C ATOM 563 OXT THR A 38 -11.633 3.674 -4.305 1.00 1.00 O ATOM 0 H THR A 38 -11.971 2.240 -2.843 1.00 1.00 H new ATOM 0 HA THR A 38 -14.167 4.151 -2.440 1.00 1.00 H new ATOM 0 HB THR A 38 -12.815 4.033 -0.366 1.00 1.00 H new ATOM 0 HG1 THR A 38 -12.700 6.372 -0.225 1.00 1.00 H new ATOM 0 HG21 THR A 38 -10.695 5.339 -0.305 1.00 1.00 H new ATOM 0 HG22 THR A 38 -10.564 3.808 -1.202 1.00 1.00 H new ATOM 0 HG23 THR A 38 -10.692 5.348 -2.085 1.00 1.00 H new TER 571 THR A 38