USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 218 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 ASN : amide:sc= 1.09 K(o=2.9,f=0.85) USER MOD Set 1.2: A 33 GLN : amide:sc= 1.79 K(o=2.9,f=-2.3) USER MOD Set 2.1: A 26 GLN : amide:sc= 0.338 X(o=0.56,f=1) USER MOD Set 2.2: A 37 TYR OH : rot 180:sc= 0.218 USER MOD Single : A 1 PHE N :NH3+ -133:sc= 0.908 (180deg=0.0285) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -104:sc= 0.112 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0491 USER MOD Single : A 16 THR OG1 : rot 32:sc= 1.23 USER MOD Single : A 19 LYS NZ :NH3+ -179:sc=-0.00713 (180deg=-0.00759) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 79:sc= 0.552 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.404 K(o=-0.4,f=-3.5!) USER MOD Single : A 32 ASN : amide:sc= 0.45 K(o=0.45,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.726 -3.281 11.273 1.00 0.00 N ATOM 2 CA PHE A 1 0.176 -3.115 9.940 1.00 0.00 C ATOM 3 C PHE A 1 1.291 -2.738 8.969 1.00 0.00 C ATOM 4 O PHE A 1 2.332 -2.226 9.376 1.00 0.00 O ATOM 5 CB PHE A 1 -0.932 -2.049 9.947 1.00 0.00 C ATOM 6 CG PHE A 1 -0.556 -0.744 10.631 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.153 0.251 9.932 1.00 0.00 C ATOM 8 CD2 PHE A 1 -0.826 -0.570 12.002 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.620 1.392 10.608 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.380 0.583 12.672 1.00 0.00 C ATOM 11 CZ PHE A 1 0.351 1.560 11.977 1.00 0.00 C ATOM 0 H1 PHE A 1 0.366 -4.163 11.690 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.764 -3.322 11.218 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.443 -2.476 11.868 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.267 -4.056 9.614 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.217 -1.834 8.917 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.811 -2.462 10.441 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.339 0.138 8.874 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.378 -1.325 12.541 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.186 2.141 10.074 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.600 0.717 13.721 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.706 2.439 12.494 1.00 0.00 H new ATOM 20 N GLY A 2 1.056 -2.975 7.677 1.00 0.00 N ATOM 21 CA GLY A 2 1.952 -2.519 6.628 1.00 0.00 C ATOM 22 C GLY A 2 2.033 -0.999 6.634 1.00 0.00 C ATOM 23 O GLY A 2 0.993 -0.368 6.472 1.00 0.00 O ATOM 0 H GLY A 2 0.242 -3.486 7.336 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.945 -2.944 6.776 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.597 -2.868 5.658 1.00 0.00 H new ATOM 27 N LEU A 3 3.230 -0.418 6.768 1.00 0.00 N ATOM 28 CA LEU A 3 3.529 0.950 6.377 1.00 0.00 C ATOM 29 C LEU A 3 4.831 0.894 5.582 1.00 0.00 C ATOM 30 O LEU A 3 5.783 0.255 6.025 1.00 0.00 O ATOM 31 CB LEU A 3 3.559 1.904 7.581 1.00 0.00 C ATOM 32 CG LEU A 3 4.739 1.725 8.546 1.00 0.00 C ATOM 33 CD1 LEU A 3 4.824 2.951 9.466 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.629 0.464 9.418 1.00 0.00 C ATOM 0 H LEU A 3 4.034 -0.905 7.163 1.00 0.00 H new ATOM 0 HA LEU A 3 2.743 1.371 5.750 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.571 2.928 7.209 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.633 1.780 8.142 1.00 0.00 H new ATOM 0 HG LEU A 3 5.634 1.617 7.933 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.660 2.832 10.155 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.975 3.847 8.865 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.898 3.046 10.033 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.496 0.400 10.076 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.721 0.515 10.018 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.593 -0.418 8.779 1.00 0.00 H new ATOM 45 N ILE A 4 4.817 1.382 4.339 1.00 0.00 N ATOM 46 CA ILE A 4 5.690 0.915 3.308 1.00 0.00 C ATOM 47 C ILE A 4 6.001 2.159 2.463 1.00 0.00 C ATOM 48 O ILE A 4 5.152 3.055 2.359 1.00 0.00 O ATOM 49 CB ILE A 4 4.906 -0.211 2.574 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.015 0.298 1.449 1.00 0.00 C ATOM 51 CG2 ILE A 4 3.986 -1.030 3.521 1.00 0.00 C ATOM 52 CD1 ILE A 4 3.714 -0.768 0.399 1.00 0.00 C ATOM 0 H ILE A 4 4.183 2.122 4.036 1.00 0.00 H new ATOM 0 HA ILE A 4 6.641 0.484 3.621 1.00 0.00 H new ATOM 0 HB ILE A 4 5.701 -0.838 2.170 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.077 0.660 1.871 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.497 1.149 0.967 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.467 -1.799 2.949 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.589 -1.500 4.297 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.255 -0.366 3.982 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.075 -0.345 -0.376 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.647 -1.113 -0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.205 -1.609 0.870 1.00 0.00 H new ATOM 63 N ASP A 5 7.168 2.207 1.824 1.00 0.00 N ATOM 64 CA ASP A 5 7.475 3.237 0.840 1.00 0.00 C ATOM 65 C ASP A 5 7.484 2.599 -0.535 1.00 0.00 C ATOM 66 O ASP A 5 8.509 2.129 -1.027 1.00 0.00 O ATOM 67 CB ASP A 5 8.755 4.001 1.175 1.00 0.00 C ATOM 68 CG ASP A 5 8.936 5.240 0.293 1.00 0.00 C ATOM 69 OD1 ASP A 5 8.905 5.095 -0.948 1.00 0.00 O ATOM 70 OD2 ASP A 5 9.053 6.343 0.876 1.00 0.00 O ATOM 0 H ASP A 5 7.922 1.536 1.974 1.00 0.00 H new ATOM 0 HA ASP A 5 6.701 4.004 0.855 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.733 4.303 2.222 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.613 3.341 1.052 1.00 0.00 H new ATOM 74 N VAL A 6 6.289 2.552 -1.119 1.00 0.00 N ATOM 75 CA VAL A 6 6.132 2.438 -2.566 1.00 0.00 C ATOM 76 C VAL A 6 5.333 3.644 -3.057 1.00 0.00 C ATOM 77 O VAL A 6 4.363 4.059 -2.422 1.00 0.00 O ATOM 78 CB VAL A 6 5.532 1.090 -2.987 1.00 0.00 C ATOM 79 CG1 VAL A 6 6.387 -0.066 -2.446 1.00 0.00 C ATOM 80 CG2 VAL A 6 4.076 0.942 -2.538 1.00 0.00 C ATOM 0 H VAL A 6 5.408 2.592 -0.606 1.00 0.00 H new ATOM 0 HA VAL A 6 7.111 2.451 -3.046 1.00 0.00 H new ATOM 0 HB VAL A 6 5.536 1.055 -4.076 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.950 -1.016 -2.752 1.00 0.00 H new ATOM 0 HG12 VAL A 6 7.399 0.013 -2.844 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.420 -0.016 -1.358 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.693 -0.027 -2.858 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.021 1.013 -1.452 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.475 1.735 -2.984 1.00 0.00 H new ATOM 90 N LYS A 7 5.789 4.234 -4.160 1.00 0.00 N ATOM 91 CA LYS A 7 5.336 5.528 -4.637 1.00 0.00 C ATOM 92 C LYS A 7 3.930 5.447 -5.226 1.00 0.00 C ATOM 93 O LYS A 7 3.762 5.120 -6.399 1.00 0.00 O ATOM 94 CB LYS A 7 6.388 6.119 -5.581 1.00 0.00 C ATOM 95 CG LYS A 7 7.616 6.517 -4.742 1.00 0.00 C ATOM 96 CD LYS A 7 8.810 6.891 -5.625 1.00 0.00 C ATOM 97 CE LYS A 7 9.982 7.309 -4.722 1.00 0.00 C ATOM 98 NZ LYS A 7 11.223 7.546 -5.489 1.00 0.00 N ATOM 0 H LYS A 7 6.500 3.811 -4.757 1.00 0.00 H new ATOM 0 HA LYS A 7 5.240 6.221 -3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.667 5.391 -6.343 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.986 6.988 -6.103 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.360 7.360 -4.100 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.893 5.690 -4.087 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.098 6.045 -6.249 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.542 7.706 -6.297 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.714 8.215 -4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.160 6.532 -3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.985 7.825 -4.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.495 6.675 -5.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.063 8.305 -6.182 1.00 0.00 H new ATOM 108 N CYS A 8 2.931 5.762 -4.397 1.00 0.00 N ATOM 109 CA CYS A 8 1.532 5.687 -4.796 1.00 0.00 C ATOM 110 C CYS A 8 1.207 6.684 -5.895 1.00 0.00 C ATOM 111 O CYS A 8 1.498 7.873 -5.761 1.00 0.00 O ATOM 112 CB CYS A 8 0.574 5.860 -3.638 1.00 0.00 C ATOM 113 SG CYS A 8 0.039 7.507 -3.105 1.00 0.00 S ATOM 0 H CYS A 8 3.073 6.074 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 8 1.393 4.678 -5.184 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.326 5.296 -3.882 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.029 5.377 -2.773 1.00 0.00 H new ATOM 117 N PHE A 9 0.548 6.187 -6.939 1.00 0.00 N ATOM 118 CA PHE A 9 -0.358 6.964 -7.762 1.00 0.00 C ATOM 119 C PHE A 9 -1.762 6.933 -7.146 1.00 0.00 C ATOM 120 O PHE A 9 -2.550 7.846 -7.381 1.00 0.00 O ATOM 121 CB PHE A 9 -0.367 6.403 -9.187 1.00 0.00 C ATOM 122 CG PHE A 9 0.899 6.714 -9.963 1.00 0.00 C ATOM 123 CD1 PHE A 9 2.042 5.907 -9.804 1.00 0.00 C ATOM 124 CD2 PHE A 9 0.961 7.862 -10.775 1.00 0.00 C ATOM 125 CE1 PHE A 9 3.234 6.239 -10.468 1.00 0.00 C ATOM 126 CE2 PHE A 9 2.154 8.189 -11.446 1.00 0.00 C ATOM 127 CZ PHE A 9 3.291 7.378 -11.292 1.00 0.00 C ATOM 0 H PHE A 9 0.634 5.215 -7.237 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.025 8.001 -7.806 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.502 5.322 -9.144 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.223 6.810 -9.725 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.002 5.033 -9.171 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.091 8.493 -10.883 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.109 5.618 -10.346 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.196 9.063 -12.079 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.207 7.629 -11.805 1.00 0.00 H new ATOM 136 N ALA A 10 -2.091 5.889 -6.374 1.00 0.00 N ATOM 137 CA ALA A 10 -3.402 5.719 -5.756 1.00 0.00 C ATOM 138 C ALA A 10 -3.305 4.665 -4.655 1.00 0.00 C ATOM 139 O ALA A 10 -2.322 3.941 -4.575 1.00 0.00 O ATOM 140 CB ALA A 10 -4.423 5.285 -6.817 1.00 0.00 C ATOM 0 H ALA A 10 -1.442 5.132 -6.162 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.729 6.664 -5.322 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.400 5.159 -6.351 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.487 6.047 -7.594 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.108 4.340 -7.260 1.00 0.00 H new ATOM 146 N SER A 11 -4.328 4.549 -3.811 1.00 0.00 N ATOM 147 CA SER A 11 -4.449 3.533 -2.775 1.00 0.00 C ATOM 148 C SER A 11 -4.422 2.116 -3.350 1.00 0.00 C ATOM 149 O SER A 11 -3.866 1.212 -2.733 1.00 0.00 O ATOM 150 CB SER A 11 -5.784 3.791 -2.062 1.00 0.00 C ATOM 151 OG SER A 11 -6.728 4.274 -3.003 1.00 0.00 O ATOM 0 H SER A 11 -5.124 5.186 -3.833 1.00 0.00 H new ATOM 0 HA SER A 11 -3.604 3.600 -2.090 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.148 2.872 -1.602 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.648 4.517 -1.260 1.00 0.00 H new ATOM 0 HG SER A 11 -6.845 5.239 -2.883 1.00 0.00 H new ATOM 156 N SER A 12 -5.033 1.902 -4.515 1.00 0.00 N ATOM 157 CA SER A 12 -5.128 0.577 -5.108 1.00 0.00 C ATOM 158 C SER A 12 -3.746 -0.058 -5.293 1.00 0.00 C ATOM 159 O SER A 12 -3.557 -1.250 -5.069 1.00 0.00 O ATOM 160 CB SER A 12 -5.912 0.688 -6.421 1.00 0.00 C ATOM 161 OG SER A 12 -5.515 1.859 -7.114 1.00 0.00 O ATOM 0 H SER A 12 -5.472 2.639 -5.067 1.00 0.00 H new ATOM 0 HA SER A 12 -5.665 -0.093 -4.437 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.732 -0.191 -7.039 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.982 0.720 -6.216 1.00 0.00 H new ATOM 0 HG SER A 12 -6.016 1.928 -7.954 1.00 0.00 H new ATOM 166 N GLU A 13 -2.762 0.772 -5.634 1.00 0.00 N ATOM 167 CA GLU A 13 -1.344 0.447 -5.622 1.00 0.00 C ATOM 168 C GLU A 13 -0.963 -0.407 -4.410 1.00 0.00 C ATOM 169 O GLU A 13 -0.357 -1.468 -4.536 1.00 0.00 O ATOM 170 CB GLU A 13 -0.623 1.780 -5.483 1.00 0.00 C ATOM 171 CG GLU A 13 0.863 1.743 -5.860 1.00 0.00 C ATOM 172 CD GLU A 13 1.078 2.344 -7.245 1.00 0.00 C ATOM 173 OE1 GLU A 13 0.694 3.527 -7.404 1.00 0.00 O ATOM 174 OE2 GLU A 13 1.579 1.604 -8.114 1.00 0.00 O ATOM 0 H GLU A 13 -2.943 1.729 -5.938 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.085 -0.110 -6.522 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.125 2.517 -6.109 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.715 2.122 -4.452 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.445 2.296 -5.123 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.223 0.714 -5.844 1.00 0.00 H new ATOM 179 N CYS A 14 -1.324 0.087 -3.226 1.00 0.00 N ATOM 180 CA CYS A 14 -0.991 -0.420 -1.921 1.00 0.00 C ATOM 181 C CYS A 14 -1.685 -1.744 -1.722 1.00 0.00 C ATOM 182 O CYS A 14 -1.194 -2.616 -1.010 1.00 0.00 O ATOM 183 CB CYS A 14 -1.536 0.538 -0.868 1.00 0.00 C ATOM 184 SG CYS A 14 -1.309 2.280 -1.152 1.00 0.00 S ATOM 0 H CYS A 14 -1.906 0.923 -3.165 1.00 0.00 H new ATOM 0 HA CYS A 14 0.090 -0.526 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.604 0.350 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.072 0.289 0.087 1.00 0.00 H new ATOM 188 N TRP A 15 -2.851 -1.867 -2.351 1.00 0.00 N ATOM 189 CA TRP A 15 -3.595 -3.110 -2.301 1.00 0.00 C ATOM 190 C TRP A 15 -2.743 -4.145 -3.022 1.00 0.00 C ATOM 191 O TRP A 15 -2.241 -5.082 -2.400 1.00 0.00 O ATOM 192 CB TRP A 15 -4.990 -2.981 -2.923 1.00 0.00 C ATOM 193 CG TRP A 15 -5.932 -1.973 -2.353 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.671 -1.154 -1.316 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.279 -1.630 -2.803 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.756 -0.339 -1.083 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.778 -0.578 -1.978 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.122 -2.092 -3.837 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.050 -0.022 -2.157 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.402 -1.534 -4.029 1.00 0.00 C ATOM 201 CH2 TRP A 15 -9.867 -0.504 -3.194 1.00 0.00 C ATOM 0 H TRP A 15 -3.293 -1.126 -2.895 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.779 -3.406 -1.268 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.862 -2.754 -3.981 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.472 -3.957 -2.862 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.750 -1.139 -0.752 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.799 0.357 -0.339 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -7.782 -2.883 -4.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.399 0.767 -1.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.032 -1.902 -4.826 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.850 -0.084 -3.349 1.00 0.00 H new ATOM 211 N THR A 16 -2.509 -3.936 -4.320 1.00 0.00 N ATOM 212 CA THR A 16 -1.665 -4.806 -5.111 1.00 0.00 C ATOM 213 C THR A 16 -0.283 -4.984 -4.472 1.00 0.00 C ATOM 214 O THR A 16 0.301 -6.052 -4.607 1.00 0.00 O ATOM 215 CB THR A 16 -1.592 -4.256 -6.542 1.00 0.00 C ATOM 216 OG1 THR A 16 -1.592 -2.847 -6.549 1.00 0.00 O ATOM 217 CG2 THR A 16 -2.801 -4.718 -7.356 1.00 0.00 C ATOM 0 H THR A 16 -2.904 -3.155 -4.844 1.00 0.00 H new ATOM 0 HA THR A 16 -2.099 -5.805 -5.148 1.00 0.00 H new ATOM 0 HB THR A 16 -0.666 -4.631 -6.978 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.139 -2.516 -5.745 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.732 -4.319 -8.368 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.818 -5.807 -7.396 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.716 -4.358 -6.885 1.00 0.00 H new ATOM 225 N ALA A 17 0.241 -3.985 -3.753 1.00 0.00 N ATOM 226 CA ALA A 17 1.492 -4.146 -3.025 1.00 0.00 C ATOM 227 C ALA A 17 1.355 -5.219 -1.945 1.00 0.00 C ATOM 228 O ALA A 17 2.090 -6.208 -1.967 1.00 0.00 O ATOM 229 CB ALA A 17 1.972 -2.809 -2.450 1.00 0.00 C ATOM 0 H ALA A 17 -0.184 -3.062 -3.663 1.00 0.00 H new ATOM 0 HA ALA A 17 2.256 -4.484 -3.725 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.908 -2.959 -1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.131 -2.100 -3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.219 -2.416 -1.766 1.00 0.00 H new ATOM 235 N CYS A 18 0.405 -5.059 -1.018 1.00 0.00 N ATOM 236 CA CYS A 18 0.228 -6.025 0.062 1.00 0.00 C ATOM 237 C CYS A 18 -0.061 -7.416 -0.503 1.00 0.00 C ATOM 238 O CYS A 18 0.341 -8.444 0.046 1.00 0.00 O ATOM 239 CB CYS A 18 -0.889 -5.639 1.036 1.00 0.00 C ATOM 240 SG CYS A 18 -0.344 -5.956 2.720 1.00 0.00 S ATOM 0 H CYS A 18 -0.247 -4.275 -0.996 1.00 0.00 H new ATOM 0 HA CYS A 18 1.165 -6.030 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.144 -4.586 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.791 -6.212 0.819 1.00 0.00 H new ATOM 244 N LYS A 19 -0.786 -7.438 -1.625 1.00 0.00 N ATOM 245 CA LYS A 19 -1.088 -8.657 -2.326 1.00 0.00 C ATOM 246 C LYS A 19 0.189 -9.329 -2.826 1.00 0.00 C ATOM 247 O LYS A 19 0.428 -10.497 -2.551 1.00 0.00 O ATOM 248 CB LYS A 19 -2.000 -8.331 -3.503 1.00 0.00 C ATOM 249 CG LYS A 19 -3.402 -8.035 -3.036 1.00 0.00 C ATOM 250 CD LYS A 19 -4.480 -8.075 -4.126 1.00 0.00 C ATOM 251 CE LYS A 19 -5.209 -9.426 -4.215 1.00 0.00 C ATOM 252 NZ LYS A 19 -4.303 -10.565 -4.470 1.00 0.00 N ATOM 0 H LYS A 19 -1.174 -6.602 -2.061 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.586 -9.348 -1.645 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.605 -7.472 -4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.014 -9.170 -4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.667 -8.753 -2.260 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.412 -7.048 -2.574 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.210 -7.289 -3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.020 -7.854 -5.089 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.748 -9.602 -3.284 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.953 -9.378 -5.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.858 -11.442 -4.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.793 -10.410 -5.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.619 -10.646 -3.691 1.00 0.00 H new ATOM 262 N LYS A 20 0.971 -8.574 -3.591 1.00 0.00 N ATOM 263 CA LYS A 20 2.229 -9.028 -4.179 1.00 0.00 C ATOM 264 C LYS A 20 3.114 -9.721 -3.142 1.00 0.00 C ATOM 265 O LYS A 20 3.600 -10.818 -3.409 1.00 0.00 O ATOM 266 CB LYS A 20 2.976 -7.875 -4.865 1.00 0.00 C ATOM 267 CG LYS A 20 2.439 -7.603 -6.278 1.00 0.00 C ATOM 268 CD LYS A 20 3.054 -6.307 -6.824 1.00 0.00 C ATOM 269 CE LYS A 20 2.582 -6.037 -8.261 1.00 0.00 C ATOM 270 NZ LYS A 20 3.153 -4.787 -8.810 1.00 0.00 N ATOM 0 H LYS A 20 0.744 -7.608 -3.825 1.00 0.00 H new ATOM 0 HA LYS A 20 1.982 -9.763 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.883 -6.972 -4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.038 -8.113 -4.920 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.681 -8.437 -6.936 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.352 -7.520 -6.255 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.777 -5.470 -6.183 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.141 -6.379 -6.802 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.865 -6.875 -8.898 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.494 -5.976 -8.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.808 -4.645 -9.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.862 -3.983 -8.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.191 -4.854 -8.818 1.00 0.00 H new ATOM 280 N VAL A 21 3.342 -9.101 -1.978 1.00 0.00 N ATOM 281 CA VAL A 21 4.078 -9.764 -0.915 1.00 0.00 C ATOM 282 C VAL A 21 3.266 -10.928 -0.330 1.00 0.00 C ATOM 283 O VAL A 21 3.636 -12.088 -0.489 1.00 0.00 O ATOM 284 CB VAL A 21 4.519 -8.774 0.180 1.00 0.00 C ATOM 285 CG1 VAL A 21 6.011 -8.474 0.040 1.00 0.00 C ATOM 286 CG2 VAL A 21 3.782 -7.436 0.231 1.00 0.00 C ATOM 0 H VAL A 21 3.030 -8.155 -1.758 1.00 0.00 H new ATOM 0 HA VAL A 21 4.987 -10.177 -1.352 1.00 0.00 H new ATOM 0 HB VAL A 21 4.269 -9.291 1.106 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.316 -7.773 0.817 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.579 -9.399 0.142 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.204 -8.036 -0.939 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.184 -6.830 1.043 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.916 -6.911 -0.715 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.720 -7.612 0.401 1.00 0.00 H new ATOM 296 N THR A 22 2.204 -10.613 0.412 1.00 0.00 N ATOM 297 CA THR A 22 1.600 -11.500 1.364 1.00 0.00 C ATOM 298 C THR A 22 0.295 -12.076 0.815 1.00 0.00 C ATOM 299 O THR A 22 -0.052 -13.215 1.115 1.00 0.00 O ATOM 300 CB THR A 22 1.380 -10.610 2.590 1.00 0.00 C ATOM 301 OG1 THR A 22 2.631 -10.150 3.067 1.00 0.00 O ATOM 302 CG2 THR A 22 0.667 -11.375 3.676 1.00 0.00 C ATOM 0 H THR A 22 1.740 -9.707 0.354 1.00 0.00 H new ATOM 0 HA THR A 22 2.211 -12.372 1.599 1.00 0.00 H new ATOM 0 HB THR A 22 0.762 -9.759 2.304 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.492 -9.579 3.851 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.519 -10.727 4.540 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.301 -11.714 3.307 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.267 -12.237 3.968 1.00 0.00 H new ATOM 310 N GLY A 23 -0.447 -11.266 0.057 1.00 0.00 N ATOM 311 CA GLY A 23 -1.768 -11.630 -0.456 1.00 0.00 C ATOM 312 C GLY A 23 -2.882 -10.797 0.186 1.00 0.00 C ATOM 313 O GLY A 23 -3.995 -10.727 -0.339 1.00 0.00 O ATOM 0 H GLY A 23 -0.145 -10.332 -0.220 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.788 -11.491 -1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.951 -12.688 -0.267 1.00 0.00 H new ATOM 317 N SER A 24 -2.579 -10.141 1.306 1.00 0.00 N ATOM 318 CA SER A 24 -3.518 -9.515 2.225 1.00 0.00 C ATOM 319 C SER A 24 -3.940 -8.148 1.691 1.00 0.00 C ATOM 320 O SER A 24 -3.649 -7.114 2.286 1.00 0.00 O ATOM 321 CB SER A 24 -2.812 -9.428 3.586 1.00 0.00 C ATOM 322 OG SER A 24 -1.444 -9.111 3.391 1.00 0.00 O ATOM 0 H SER A 24 -1.612 -10.028 1.611 1.00 0.00 H new ATOM 0 HA SER A 24 -4.436 -10.093 2.330 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.287 -8.668 4.206 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.904 -10.376 4.117 1.00 0.00 H new ATOM 0 HG SER A 24 -1.353 -8.152 3.210 1.00 0.00 H new ATOM 327 N GLY A 25 -4.613 -8.151 0.539 1.00 0.00 N ATOM 328 CA GLY A 25 -4.675 -7.029 -0.384 1.00 0.00 C ATOM 329 C GLY A 25 -5.521 -5.814 0.029 1.00 0.00 C ATOM 330 O GLY A 25 -6.232 -5.285 -0.819 1.00 0.00 O ATOM 0 H GLY A 25 -5.144 -8.961 0.218 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.657 -6.684 -0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.058 -7.397 -1.336 1.00 0.00 H new ATOM 334 N GLN A 26 -5.480 -5.370 1.287 1.00 0.00 N ATOM 335 CA GLN A 26 -6.262 -4.267 1.809 1.00 0.00 C ATOM 336 C GLN A 26 -5.318 -3.192 2.349 1.00 0.00 C ATOM 337 O GLN A 26 -4.364 -3.527 3.049 1.00 0.00 O ATOM 338 CB GLN A 26 -7.167 -4.796 2.917 1.00 0.00 C ATOM 339 CG GLN A 26 -7.951 -6.011 2.421 1.00 0.00 C ATOM 340 CD GLN A 26 -9.102 -6.367 3.359 1.00 0.00 C ATOM 341 OE1 GLN A 26 -10.206 -5.862 3.198 1.00 0.00 O ATOM 342 NE2 GLN A 26 -8.872 -7.228 4.346 1.00 0.00 N ATOM 0 H GLN A 26 -4.874 -5.791 1.991 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.877 -3.825 1.024 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.569 -5.070 3.786 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.856 -4.015 3.238 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.344 -5.808 1.425 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.279 -6.864 2.330 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.944 -7.636 4.461 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.623 -7.480 4.988 1.00 0.00 H new ATOM 349 N GLY A 27 -5.564 -1.913 2.046 1.00 0.00 N ATOM 350 CA GLY A 27 -4.685 -0.837 2.481 1.00 0.00 C ATOM 351 C GLY A 27 -5.132 0.504 1.911 1.00 0.00 C ATOM 352 O GLY A 27 -6.247 0.601 1.397 1.00 0.00 O ATOM 0 H GLY A 27 -6.368 -1.603 1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.677 -0.788 3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.664 -1.048 2.164 1.00 0.00 H new ATOM 356 N LYS A 28 -4.281 1.532 1.989 1.00 0.00 N ATOM 357 CA LYS A 28 -4.465 2.835 1.347 1.00 0.00 C ATOM 358 C LYS A 28 -3.103 3.505 1.203 1.00 0.00 C ATOM 359 O LYS A 28 -2.170 3.173 1.939 1.00 0.00 O ATOM 360 CB LYS A 28 -5.407 3.758 2.145 1.00 0.00 C ATOM 361 CG LYS A 28 -6.908 3.505 1.919 1.00 0.00 C ATOM 362 CD LYS A 28 -7.574 2.828 3.124 1.00 0.00 C ATOM 363 CE LYS A 28 -9.011 2.425 2.761 1.00 0.00 C ATOM 364 NZ LYS A 28 -9.716 1.789 3.892 1.00 0.00 N ATOM 0 H LYS A 28 -3.413 1.476 2.521 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.926 2.667 0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.190 3.643 3.207 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.185 4.793 1.884 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.407 4.453 1.716 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.040 2.880 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.003 1.948 3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.581 3.506 3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.564 3.308 2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.991 1.738 1.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.681 1.534 3.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.204 0.931 4.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.760 2.453 4.691 1.00 0.00 H new ATOM 374 N CYS A 29 -2.985 4.429 0.242 1.00 0.00 N ATOM 375 CA CYS A 29 -1.744 5.143 -0.011 1.00 0.00 C ATOM 376 C CYS A 29 -1.732 6.415 0.831 1.00 0.00 C ATOM 377 O CYS A 29 -2.782 6.875 1.278 1.00 0.00 O ATOM 378 CB CYS A 29 -1.501 5.462 -1.493 1.00 0.00 C ATOM 379 SG CYS A 29 -1.778 7.126 -2.128 1.00 0.00 S ATOM 0 H CYS A 29 -3.750 4.697 -0.377 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.923 4.485 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.465 5.202 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.129 4.787 -2.075 1.00 0.00 H new ATOM 383 N GLN A 30 -0.547 6.988 1.039 1.00 0.00 N ATOM 384 CA GLN A 30 -0.363 8.294 1.641 1.00 0.00 C ATOM 385 C GLN A 30 0.721 8.973 0.817 1.00 0.00 C ATOM 386 O GLN A 30 1.776 8.380 0.633 1.00 0.00 O ATOM 387 CB GLN A 30 0.150 8.134 3.078 1.00 0.00 C ATOM 388 CG GLN A 30 0.061 9.440 3.878 1.00 0.00 C ATOM 389 CD GLN A 30 0.883 9.361 5.166 1.00 0.00 C ATOM 390 OE1 GLN A 30 0.341 9.231 6.262 1.00 0.00 O ATOM 391 NE2 GLN A 30 2.205 9.413 5.042 1.00 0.00 N ATOM 0 H GLN A 30 0.332 6.538 0.784 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.294 8.860 1.661 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.428 7.361 3.584 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.185 7.794 3.056 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.418 10.268 3.266 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.981 9.650 4.121 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.627 9.521 4.120 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.798 9.345 5.869 1.00 0.00 H new ATOM 398 N ASN A 31 0.518 10.213 0.382 1.00 0.00 N ATOM 399 CA ASN A 31 1.590 11.043 -0.133 1.00 0.00 C ATOM 400 C ASN A 31 2.112 10.468 -1.462 1.00 0.00 C ATOM 401 O ASN A 31 1.525 10.730 -2.505 1.00 0.00 O ATOM 402 CB ASN A 31 2.641 11.230 0.978 1.00 0.00 C ATOM 403 CG ASN A 31 3.664 12.288 0.582 1.00 0.00 C ATOM 404 OD1 ASN A 31 3.343 13.469 0.517 1.00 0.00 O ATOM 405 ND2 ASN A 31 4.897 11.877 0.310 1.00 0.00 N ATOM 0 H ASN A 31 -0.396 10.666 0.379 1.00 0.00 H new ATOM 0 HA ASN A 31 1.247 12.045 -0.392 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.149 11.523 1.905 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.146 10.283 1.170 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.611 12.552 0.037 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.130 10.886 0.374 1.00 0.00 H new ATOM 411 N ASN A 32 3.151 9.635 -1.393 1.00 0.00 N ATOM 412 CA ASN A 32 3.596 8.669 -2.397 1.00 0.00 C ATOM 413 C ASN A 32 4.355 7.596 -1.618 1.00 0.00 C ATOM 414 O ASN A 32 5.543 7.365 -1.820 1.00 0.00 O ATOM 415 CB ASN A 32 4.482 9.259 -3.501 1.00 0.00 C ATOM 416 CG ASN A 32 3.911 10.451 -4.189 1.00 0.00 C ATOM 417 OD1 ASN A 32 4.323 11.588 -3.980 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.892 10.203 -4.960 1.00 0.00 N ATOM 0 H ASN A 32 3.750 9.617 -0.568 1.00 0.00 H new ATOM 0 HA ASN A 32 2.729 8.283 -2.933 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.444 9.533 -3.068 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.676 8.486 -4.244 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.401 10.970 -5.419 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.584 9.241 -5.105 1.00 0.00 H new ATOM 424 N GLN A 33 3.639 6.994 -0.681 1.00 0.00 N ATOM 425 CA GLN A 33 3.999 5.910 0.203 1.00 0.00 C ATOM 426 C GLN A 33 2.677 5.179 0.437 1.00 0.00 C ATOM 427 O GLN A 33 1.643 5.611 -0.076 1.00 0.00 O ATOM 428 CB GLN A 33 4.554 6.469 1.521 1.00 0.00 C ATOM 429 CG GLN A 33 6.026 6.881 1.402 1.00 0.00 C ATOM 430 CD GLN A 33 6.290 8.300 0.912 1.00 0.00 C ATOM 431 OE1 GLN A 33 5.390 9.132 0.786 1.00 0.00 O ATOM 432 NE2 GLN A 33 7.561 8.588 0.650 1.00 0.00 N ATOM 0 H GLN A 33 2.680 7.294 -0.507 1.00 0.00 H new ATOM 0 HA GLN A 33 4.770 5.258 -0.206 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.961 7.331 1.826 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.451 5.718 2.304 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.495 6.763 2.379 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.522 6.187 0.724 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.280 7.874 0.766 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.817 9.523 0.333 1.00 0.00 H new ATOM 439 N CYS A 34 2.658 4.085 1.199 1.00 0.00 N ATOM 440 CA CYS A 34 1.457 3.279 1.274 1.00 0.00 C ATOM 441 C CYS A 34 1.433 2.507 2.567 1.00 0.00 C ATOM 442 O CYS A 34 2.455 2.396 3.239 1.00 0.00 O ATOM 443 CB CYS A 34 1.470 2.300 0.097 1.00 0.00 C ATOM 444 SG CYS A 34 0.687 2.577 -1.503 1.00 0.00 S ATOM 0 H CYS A 34 3.443 3.749 1.757 1.00 0.00 H new ATOM 0 HA CYS A 34 0.575 3.918 1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.521 2.106 -0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.046 1.371 0.478 1.00 0.00 H new ATOM 448 N ARG A 35 0.265 1.968 2.909 1.00 0.00 N ATOM 449 CA ARG A 35 0.082 1.125 4.072 1.00 0.00 C ATOM 450 C ARG A 35 -0.886 0.014 3.726 1.00 0.00 C ATOM 451 O ARG A 35 -1.821 0.253 2.959 1.00 0.00 O ATOM 452 CB ARG A 35 -0.495 1.958 5.219 1.00 0.00 C ATOM 453 CG ARG A 35 0.537 2.931 5.763 1.00 0.00 C ATOM 454 CD ARG A 35 -0.142 4.243 6.174 1.00 0.00 C ATOM 455 NE ARG A 35 0.253 4.600 7.523 1.00 0.00 N ATOM 456 CZ ARG A 35 0.286 5.859 7.999 1.00 0.00 C ATOM 457 NH1 ARG A 35 -0.192 6.846 7.235 1.00 0.00 N ATOM 458 NH2 ARG A 35 0.788 6.118 9.211 1.00 0.00 N ATOM 0 H ARG A 35 -0.590 2.111 2.372 1.00 0.00 H new ATOM 0 HA ARG A 35 1.040 0.703 4.376 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.369 2.508 4.869 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.833 1.298 6.018 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.046 2.492 6.621 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.297 3.127 5.007 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.135 5.038 5.482 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.225 4.135 6.119 1.00 0.00 H new ATOM 0 HE ARG A 35 0.524 3.846 8.154 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.572 6.638 6.312 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.177 7.807 7.575 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.151 5.358 9.786 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.808 7.076 9.561 1.00 0.00 H new ATOM 469 N CYS A 36 -0.684 -1.173 4.313 1.00 0.00 N ATOM 470 CA CYS A 36 -1.702 -2.190 4.324 1.00 0.00 C ATOM 471 C CYS A 36 -2.636 -1.911 5.496 1.00 0.00 C ATOM 472 O CYS A 36 -3.112 -0.787 5.660 1.00 0.00 O ATOM 473 CB CYS A 36 -1.071 -3.579 4.348 1.00 0.00 C ATOM 474 SG CYS A 36 0.260 -4.032 3.224 1.00 0.00 S ATOM 0 H CYS A 36 0.182 -1.437 4.783 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.299 -2.166 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.698 -3.739 5.360 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.877 -4.295 4.188 1.00 0.00 H new ATOM 478 N TYR A 37 -2.901 -2.920 6.323 1.00 0.00 N ATOM 479 CA TYR A 37 -3.862 -2.850 7.405 1.00 0.00 C ATOM 480 C TYR A 37 -3.463 -3.853 8.485 1.00 0.00 C ATOM 481 O TYR A 37 -2.446 -4.531 8.329 1.00 0.00 O ATOM 482 CB TYR A 37 -5.252 -3.132 6.822 1.00 0.00 C ATOM 483 CG TYR A 37 -5.621 -4.602 6.736 1.00 0.00 C ATOM 484 CD1 TYR A 37 -4.984 -5.431 5.796 1.00 0.00 C ATOM 485 CD2 TYR A 37 -6.602 -5.142 7.592 1.00 0.00 C ATOM 486 CE1 TYR A 37 -5.426 -6.752 5.615 1.00 0.00 C ATOM 487 CE2 TYR A 37 -7.001 -6.481 7.448 1.00 0.00 C ATOM 488 CZ TYR A 37 -6.438 -7.272 6.435 1.00 0.00 C ATOM 489 OH TYR A 37 -6.969 -8.493 6.132 1.00 0.00 O ATOM 0 H TYR A 37 -2.439 -3.827 6.252 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.882 -1.864 7.870 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.997 -2.620 7.432 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.306 -2.699 5.823 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.156 -5.053 5.214 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.047 -4.526 8.359 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.986 -7.367 4.844 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -7.739 -6.901 8.115 1.00 0.00 H new ATOM 0 HH TYR A 37 -7.659 -8.722 6.789 1.00 0.00 H new TER 498 TYR A 37