USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 302 hydrogens (3 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 1 TYR OH : rot -160:sc= 0.846 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 149:sc= 0.109 (180deg=-0.0123) USER MOD Single : A 3 SER OG : rot 180:sc= 0.00164 USER MOD Single : A 5 GLN : amide:sc= -0.955 X(o=-0.96,f=-0.96) USER MOD Single : A 9 SER OG : rot -27:sc=0.000399 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.562 USER MOD Single : A 17 GLN : amide:sc= -0.27 X(o=-0.27,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.815 K(o=0.81,f=-0.8) USER MOD Single : A 28 GLN : amide:sc= -0.334 X(o=-0.33,f=0) USER MOD Single : A 29 MET CE :methyl -179:sc= 0 (180deg=-0.000119) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -114:sc= 0.377 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.575 -13.591 -2.930 1.00 0.00 C HETATM 2 O ACE A 0 -1.797 -13.583 -3.071 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.214 -14.875 -3.152 1.00 0.00 C HETATM 0 H1 ACE A 0 0.939 -14.723 -3.952 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.738 -15.144 -2.234 1.00 0.00 H new HETATM 0 H3 ACE A 0 -0.469 -15.678 -3.429 1.00 0.00 H new ATOM 7 N TYR A 1 0.138 -12.510 -2.582 1.00 0.00 N ATOM 8 CA TYR A 1 -0.425 -11.191 -2.311 1.00 0.00 C ATOM 9 C TYR A 1 -1.429 -11.264 -1.144 1.00 0.00 C ATOM 10 O TYR A 1 -1.305 -12.131 -0.280 1.00 0.00 O ATOM 11 CB TYR A 1 -0.987 -10.603 -3.626 1.00 0.00 C ATOM 12 CG TYR A 1 -1.274 -9.110 -3.632 1.00 0.00 C ATOM 13 CD1 TYR A 1 -0.268 -8.186 -3.292 1.00 0.00 C ATOM 14 CD2 TYR A 1 -2.563 -8.644 -3.957 1.00 0.00 C ATOM 15 CE1 TYR A 1 -0.572 -6.818 -3.187 1.00 0.00 C ATOM 16 CE2 TYR A 1 -2.864 -7.275 -3.867 1.00 0.00 C ATOM 17 CZ TYR A 1 -1.871 -6.361 -3.474 1.00 0.00 C ATOM 18 OH TYR A 1 -2.162 -5.031 -3.380 1.00 0.00 O ATOM 0 H TYR A 1 1.153 -12.536 -2.480 1.00 0.00 H new ATOM 0 HA TYR A 1 0.342 -10.495 -1.971 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.279 -10.818 -4.426 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -1.910 -11.129 -3.868 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.740 -8.529 -3.111 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -3.323 -9.342 -4.277 1.00 0.00 H new ATOM 0 HE1 TYR A 1 0.192 -6.117 -2.886 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.859 -6.925 -4.100 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.131 -4.914 -3.292 1.00 0.00 H new ATOM 28 N LEU A 2 -2.399 -10.345 -1.093 1.00 0.00 N ATOM 29 CA LEU A 2 -3.366 -10.195 -0.025 1.00 0.00 C ATOM 30 C LEU A 2 -4.495 -9.301 -0.539 1.00 0.00 C ATOM 31 O LEU A 2 -4.238 -8.234 -1.095 1.00 0.00 O ATOM 32 CB LEU A 2 -2.728 -9.670 1.275 1.00 0.00 C ATOM 33 CG LEU A 2 -2.157 -8.237 1.281 1.00 0.00 C ATOM 34 CD1 LEU A 2 -1.644 -7.940 2.696 1.00 0.00 C ATOM 35 CD2 LEU A 2 -1.010 -8.032 0.287 1.00 0.00 C ATOM 0 H LEU A 2 -2.529 -9.658 -1.835 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.773 -11.169 0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.479 -9.732 2.063 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.922 -10.351 1.548 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.957 -7.562 0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.234 -6.931 2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.467 -8.021 3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.866 -8.657 2.959 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.658 -7.002 0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.192 -8.710 0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.363 -8.238 -0.723 1.00 0.00 H new ATOM 47 N SER A 3 -5.738 -9.778 -0.398 1.00 0.00 N ATOM 48 CA SER A 3 -6.958 -9.089 -0.811 1.00 0.00 C ATOM 49 C SER A 3 -6.976 -7.664 -0.272 1.00 0.00 C ATOM 50 O SER A 3 -6.432 -7.415 0.795 1.00 0.00 O ATOM 51 CB SER A 3 -8.174 -9.872 -0.303 1.00 0.00 C ATOM 52 OG SER A 3 -8.111 -11.208 -0.754 1.00 0.00 O ATOM 0 H SER A 3 -5.924 -10.688 0.023 1.00 0.00 H new ATOM 0 HA SER A 3 -6.992 -9.036 -1.899 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.203 -9.848 0.786 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.092 -9.403 -0.656 1.00 0.00 H new ATOM 0 HG SER A 3 -8.890 -11.702 -0.424 1.00 0.00 H new ATOM 58 N GLU A 4 -7.592 -6.727 -1.002 1.00 0.00 N ATOM 59 CA GLU A 4 -7.570 -5.309 -0.654 1.00 0.00 C ATOM 60 C GLU A 4 -8.191 -5.015 0.719 1.00 0.00 C ATOM 61 O GLU A 4 -7.982 -3.936 1.270 1.00 0.00 O ATOM 62 CB GLU A 4 -8.228 -4.484 -1.762 1.00 0.00 C ATOM 63 CG GLU A 4 -7.427 -4.573 -3.068 1.00 0.00 C ATOM 64 CD GLU A 4 -6.007 -4.010 -2.939 1.00 0.00 C ATOM 65 OE1 GLU A 4 -5.043 -4.752 -3.119 1.00 0.00 O ATOM 66 OE2 GLU A 4 -5.910 -2.688 -2.623 1.00 0.00 O ATOM 0 H GLU A 4 -8.119 -6.935 -1.850 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.524 -5.013 -0.570 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.244 -4.841 -1.930 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.303 -3.443 -1.448 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.372 -5.615 -3.384 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.957 -4.031 -3.851 1.00 0.00 H new ATOM 74 N GLN A 5 -8.950 -5.962 1.273 1.00 0.00 N ATOM 75 CA GLN A 5 -9.441 -5.919 2.641 1.00 0.00 C ATOM 76 C GLN A 5 -8.361 -6.368 3.640 1.00 0.00 C ATOM 77 O GLN A 5 -8.095 -5.675 4.618 1.00 0.00 O ATOM 78 CB GLN A 5 -10.706 -6.771 2.708 1.00 0.00 C ATOM 79 CG GLN A 5 -11.889 -5.980 2.141 1.00 0.00 C ATOM 80 CD GLN A 5 -11.763 -5.683 0.644 1.00 0.00 C ATOM 81 OE1 GLN A 5 -11.882 -6.587 -0.179 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.503 -4.425 0.277 1.00 0.00 N ATOM 0 H GLN A 5 -9.244 -6.797 0.767 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.686 -4.897 2.929 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.567 -7.692 2.142 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.909 -7.058 3.740 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.808 -6.540 2.316 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.980 -5.039 2.684 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.410 -3.696 0.985 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.398 -4.193 -0.711 1.00 0.00 H new ATOM 91 N ASP A 6 -7.733 -7.526 3.399 1.00 0.00 N ATOM 92 CA ASP A 6 -6.629 -8.056 4.208 1.00 0.00 C ATOM 93 C ASP A 6 -5.435 -7.088 4.200 1.00 0.00 C ATOM 94 O ASP A 6 -4.721 -6.946 5.190 1.00 0.00 O ATOM 95 CB ASP A 6 -6.203 -9.415 3.629 1.00 0.00 C ATOM 96 CG ASP A 6 -6.984 -10.562 4.261 1.00 0.00 C ATOM 97 OD1 ASP A 6 -7.900 -11.082 3.629 1.00 0.00 O ATOM 98 OD2 ASP A 6 -6.595 -10.934 5.514 1.00 0.00 O ATOM 0 H ASP A 6 -7.984 -8.133 2.619 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.962 -8.174 5.239 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.360 -9.417 2.550 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.136 -9.564 3.796 1.00 0.00 H new ATOM 104 N PHE A 7 -5.255 -6.411 3.067 1.00 0.00 N ATOM 105 CA PHE A 7 -4.341 -5.321 2.792 1.00 0.00 C ATOM 106 C PHE A 7 -4.560 -4.250 3.833 1.00 0.00 C ATOM 107 O PHE A 7 -3.604 -3.881 4.489 1.00 0.00 O ATOM 108 CB PHE A 7 -4.664 -4.839 1.375 1.00 0.00 C ATOM 109 CG PHE A 7 -4.017 -3.599 0.791 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.392 -2.311 1.227 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.150 -3.735 -0.308 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.006 -1.181 0.487 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.792 -2.609 -1.066 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.246 -1.338 -0.685 1.00 0.00 C ATOM 0 H PHE A 7 -5.805 -6.642 2.240 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.291 -5.610 2.841 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.434 -5.664 0.700 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.742 -4.683 1.332 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.975 -2.194 2.128 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.759 -4.707 -0.569 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.293 -0.194 0.818 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.168 -2.721 -1.941 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.011 -0.477 -1.294 1.00 0.00 H new ATOM 124 N VAL A 8 -5.792 -3.779 4.039 1.00 0.00 N ATOM 125 CA VAL A 8 -6.056 -2.736 5.020 1.00 0.00 C ATOM 126 C VAL A 8 -5.583 -3.159 6.413 1.00 0.00 C ATOM 127 O VAL A 8 -5.113 -2.313 7.172 1.00 0.00 O ATOM 128 CB VAL A 8 -7.543 -2.351 4.973 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.035 -1.652 6.248 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.736 -1.449 3.758 1.00 0.00 C ATOM 0 H VAL A 8 -6.618 -4.106 3.538 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.482 -1.843 4.773 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.138 -3.261 4.899 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.093 -1.409 6.145 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.897 -2.314 7.103 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.466 -0.736 6.403 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.782 -1.152 3.688 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.113 -0.561 3.862 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.451 -1.989 2.855 1.00 0.00 H new ATOM 140 N SER A 9 -5.656 -4.459 6.732 1.00 0.00 N ATOM 141 CA SER A 9 -5.203 -4.950 8.031 1.00 0.00 C ATOM 142 C SER A 9 -3.676 -4.854 8.199 1.00 0.00 C ATOM 143 O SER A 9 -3.194 -4.815 9.328 1.00 0.00 O ATOM 144 CB SER A 9 -5.697 -6.383 8.260 1.00 0.00 C ATOM 145 OG SER A 9 -5.520 -6.744 9.614 1.00 0.00 O ATOM 0 H SER A 9 -6.022 -5.180 6.111 1.00 0.00 H new ATOM 0 HA SER A 9 -5.637 -4.302 8.793 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.750 -6.461 7.989 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.150 -7.072 7.617 1.00 0.00 H new ATOM 0 HG SER A 9 -4.773 -6.236 9.993 1.00 0.00 H new ATOM 151 N VAL A 10 -2.926 -4.838 7.089 1.00 0.00 N ATOM 152 CA VAL A 10 -1.465 -4.876 7.041 1.00 0.00 C ATOM 153 C VAL A 10 -0.878 -3.497 6.692 1.00 0.00 C ATOM 154 O VAL A 10 0.215 -3.158 7.142 1.00 0.00 O ATOM 155 CB VAL A 10 -1.057 -5.961 6.024 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.451 -5.973 5.744 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.465 -7.351 6.533 1.00 0.00 C ATOM 0 H VAL A 10 -3.344 -4.796 6.160 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.060 -5.127 8.021 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.577 -5.721 5.096 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.681 -6.756 5.022 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.754 -5.007 5.340 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.992 -6.165 6.671 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.170 -8.106 5.804 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.969 -7.551 7.483 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.545 -7.384 6.673 1.00 0.00 H new ATOM 167 N PHE A 11 -1.591 -2.712 5.878 1.00 0.00 N ATOM 168 CA PHE A 11 -1.197 -1.420 5.346 1.00 0.00 C ATOM 169 C PHE A 11 -1.566 -0.342 6.356 1.00 0.00 C ATOM 170 O PHE A 11 -0.818 0.618 6.533 1.00 0.00 O ATOM 171 CB PHE A 11 -1.905 -1.203 3.992 1.00 0.00 C ATOM 172 CG PHE A 11 -1.211 -1.879 2.816 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.027 -3.275 2.803 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.740 -1.114 1.729 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.434 -3.908 1.702 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.134 -1.749 0.628 1.00 0.00 C ATOM 177 CZ PHE A 11 -0.020 -3.150 0.599 1.00 0.00 C ATOM 0 H PHE A 11 -2.519 -2.988 5.557 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.121 -1.374 5.177 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.926 -1.578 4.063 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.972 -0.133 3.795 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.346 -3.864 3.650 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.844 -0.039 1.741 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.296 -4.979 1.704 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.243 -1.160 -0.195 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.386 -3.641 -0.273 1.00 0.00 H new ATOM 187 N GLY A 12 -2.728 -0.496 7.002 1.00 0.00 N ATOM 188 CA GLY A 12 -3.210 0.439 8.001 1.00 0.00 C ATOM 189 C GLY A 12 -3.885 1.642 7.349 1.00 0.00 C ATOM 190 O GLY A 12 -4.143 2.628 8.037 1.00 0.00 O ATOM 0 H GLY A 12 -3.358 -1.282 6.838 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.916 -0.063 8.663 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.378 0.776 8.619 1.00 0.00 H new ATOM 194 N ILE A 13 -4.158 1.577 6.036 1.00 0.00 N ATOM 195 CA ILE A 13 -4.794 2.663 5.301 1.00 0.00 C ATOM 196 C ILE A 13 -5.754 2.084 4.271 1.00 0.00 C ATOM 197 O ILE A 13 -5.458 1.058 3.661 1.00 0.00 O ATOM 198 CB ILE A 13 -3.769 3.600 4.635 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.801 2.884 3.674 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.999 4.401 5.697 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.029 3.877 2.805 1.00 0.00 C ATOM 0 H ILE A 13 -3.940 0.764 5.460 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.350 3.273 6.014 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.345 4.286 4.014 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.098 2.280 4.248 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.361 2.201 3.036 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.280 5.057 5.207 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.699 5.000 6.279 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.471 3.714 6.359 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.357 3.333 2.141 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.731 4.463 2.211 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.448 4.544 3.443 1.00 0.00 H new ATOM 213 N THR A 14 -6.897 2.755 4.090 1.00 0.00 N ATOM 214 CA THR A 14 -7.962 2.309 3.205 1.00 0.00 C ATOM 215 C THR A 14 -7.561 2.313 1.744 1.00 0.00 C ATOM 216 O THR A 14 -6.649 3.015 1.323 1.00 0.00 O ATOM 217 CB THR A 14 -9.287 3.071 3.459 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.885 3.559 2.281 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.165 4.317 4.344 1.00 0.00 C ATOM 0 H THR A 14 -7.104 3.634 4.564 1.00 0.00 H new ATOM 0 HA THR A 14 -8.147 1.264 3.455 1.00 0.00 H new ATOM 0 HB THR A 14 -9.878 2.298 3.949 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.716 4.027 2.506 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.146 4.778 4.461 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.779 4.032 5.323 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.483 5.029 3.879 1.00 0.00 H new ATOM 227 N ARG A 15 -8.305 1.501 0.995 1.00 0.00 N ATOM 228 CA ARG A 15 -8.311 1.425 -0.445 1.00 0.00 C ATOM 229 C ARG A 15 -8.534 2.813 -1.042 1.00 0.00 C ATOM 230 O ARG A 15 -7.894 3.183 -2.025 1.00 0.00 O ATOM 231 CB ARG A 15 -9.455 0.468 -0.815 1.00 0.00 C ATOM 232 CG ARG A 15 -9.121 -0.355 -2.041 1.00 0.00 C ATOM 233 CD ARG A 15 -10.298 -1.282 -2.359 1.00 0.00 C ATOM 234 NE ARG A 15 -10.034 -2.054 -3.574 1.00 0.00 N ATOM 235 CZ ARG A 15 -10.818 -3.037 -4.048 1.00 0.00 C ATOM 236 NH1 ARG A 15 -11.942 -3.387 -3.404 1.00 0.00 N ATOM 237 NH2 ARG A 15 -10.475 -3.674 -5.176 1.00 0.00 N ATOM 0 H ARG A 15 -8.958 0.840 1.416 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.361 1.062 -0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.660 -0.196 0.025 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.364 1.041 -0.998 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.918 0.299 -2.889 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.218 -0.940 -1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.471 -1.959 -1.522 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.207 -0.694 -2.486 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.190 -1.829 -4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.209 -2.905 -2.545 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.529 -4.135 -3.773 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.622 -3.412 -5.671 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.067 -4.421 -5.540 1.00 0.00 H new ATOM 251 N GLY A 16 -9.432 3.581 -0.411 1.00 0.00 N ATOM 252 CA GLY A 16 -9.745 4.945 -0.799 1.00 0.00 C ATOM 253 C GLY A 16 -8.527 5.855 -0.650 1.00 0.00 C ATOM 254 O GLY A 16 -8.130 6.513 -1.610 1.00 0.00 O ATOM 0 H GLY A 16 -9.965 3.258 0.396 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.090 4.962 -1.833 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.562 5.323 -0.184 1.00 0.00 H new ATOM 258 N GLN A 17 -7.932 5.894 0.551 1.00 0.00 N ATOM 259 CA GLN A 17 -6.799 6.765 0.827 1.00 0.00 C ATOM 260 C GLN A 17 -5.578 6.337 0.014 1.00 0.00 C ATOM 261 O GLN A 17 -4.842 7.187 -0.479 1.00 0.00 O ATOM 262 CB GLN A 17 -6.509 6.788 2.333 1.00 0.00 C ATOM 263 CG GLN A 17 -5.448 7.842 2.674 1.00 0.00 C ATOM 264 CD GLN A 17 -5.365 8.069 4.179 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.740 9.127 4.675 1.00 0.00 O ATOM 266 NE2 GLN A 17 -4.880 7.067 4.913 1.00 0.00 N ATOM 0 H GLN A 17 -8.225 5.326 1.346 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.046 7.782 0.521 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.427 7.001 2.880 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.167 5.805 2.656 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.477 7.520 2.297 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.689 8.780 2.174 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.579 6.203 4.462 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.810 7.164 5.926 1.00 0.00 H new ATOM 275 N PHE A 18 -5.376 5.027 -0.155 1.00 0.00 N ATOM 276 CA PHE A 18 -4.288 4.477 -0.941 1.00 0.00 C ATOM 277 C PHE A 18 -4.397 4.956 -2.388 1.00 0.00 C ATOM 278 O PHE A 18 -3.419 5.452 -2.941 1.00 0.00 O ATOM 279 CB PHE A 18 -4.321 2.950 -0.847 1.00 0.00 C ATOM 280 CG PHE A 18 -3.229 2.266 -1.639 1.00 0.00 C ATOM 281 CD1 PHE A 18 -1.982 2.008 -1.040 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.458 1.887 -2.975 1.00 0.00 C ATOM 283 CE1 PHE A 18 -0.980 1.343 -1.765 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.444 1.250 -3.708 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.207 0.976 -3.102 1.00 0.00 C ATOM 0 H PHE A 18 -5.977 4.315 0.260 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.331 4.824 -0.551 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.235 2.658 0.200 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.289 2.594 -1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.796 2.321 -0.023 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.414 2.086 -3.436 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.035 1.114 -1.295 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.615 0.971 -4.737 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.429 0.482 -3.665 1.00 0.00 H new ATOM 295 N ALA A 19 -5.586 4.841 -2.992 1.00 0.00 N ATOM 296 CA ALA A 19 -5.812 5.292 -4.359 1.00 0.00 C ATOM 297 C ALA A 19 -5.667 6.814 -4.504 1.00 0.00 C ATOM 298 O ALA A 19 -5.432 7.291 -5.614 1.00 0.00 O ATOM 299 CB ALA A 19 -7.202 4.841 -4.811 1.00 0.00 C ATOM 0 H ALA A 19 -6.409 4.435 -2.546 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.048 4.844 -4.994 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.378 5.175 -5.833 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.263 3.754 -4.769 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.956 5.273 -4.153 1.00 0.00 H new ATOM 305 N ALA A 20 -5.756 7.570 -3.400 1.00 0.00 N ATOM 306 CA ALA A 20 -5.549 9.012 -3.384 1.00 0.00 C ATOM 307 C ALA A 20 -4.064 9.360 -3.236 1.00 0.00 C ATOM 308 O ALA A 20 -3.613 10.355 -3.800 1.00 0.00 O ATOM 309 CB ALA A 20 -6.378 9.645 -2.262 1.00 0.00 C ATOM 0 H ALA A 20 -5.978 7.184 -2.482 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.882 9.420 -4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.219 10.723 -2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.435 9.435 -2.428 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.071 9.227 -1.303 1.00 0.00 H new ATOM 315 N LEU A 21 -3.307 8.553 -2.478 1.00 0.00 N ATOM 316 CA LEU A 21 -1.884 8.767 -2.234 1.00 0.00 C ATOM 317 C LEU A 21 -1.104 8.719 -3.558 1.00 0.00 C ATOM 318 O LEU A 21 -1.546 8.046 -4.488 1.00 0.00 O ATOM 319 CB LEU A 21 -1.360 7.684 -1.273 1.00 0.00 C ATOM 320 CG LEU A 21 -1.641 7.989 0.207 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.276 6.778 1.071 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.847 9.202 0.702 1.00 0.00 C ATOM 0 H LEU A 21 -3.677 7.724 -2.014 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.742 9.749 -1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.816 6.728 -1.532 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.285 7.573 -1.415 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.704 8.212 0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.479 7.004 2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.872 5.919 0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.218 6.549 0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.075 9.382 1.752 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.220 9.009 0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.120 10.079 0.116 1.00 0.00 H new ATOM 334 N PRO A 22 0.051 9.407 -3.665 1.00 0.00 N ATOM 335 CA PRO A 22 0.895 9.375 -4.853 1.00 0.00 C ATOM 336 C PRO A 22 1.227 7.952 -5.300 1.00 0.00 C ATOM 337 O PRO A 22 1.428 7.077 -4.462 1.00 0.00 O ATOM 338 CB PRO A 22 2.183 10.104 -4.469 1.00 0.00 C ATOM 339 CG PRO A 22 1.744 11.063 -3.371 1.00 0.00 C ATOM 340 CD PRO A 22 0.627 10.292 -2.662 1.00 0.00 C ATOM 0 HA PRO A 22 0.375 9.843 -5.689 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.945 9.410 -4.113 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.610 10.637 -5.319 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.563 11.301 -2.692 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.385 12.007 -3.780 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.020 9.723 -1.819 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.125 10.973 -2.264 1.00 0.00 H new ATOM 348 N GLY A 23 1.325 7.738 -6.618 1.00 0.00 N ATOM 349 CA GLY A 23 1.680 6.454 -7.210 1.00 0.00 C ATOM 350 C GLY A 23 2.978 5.881 -6.636 1.00 0.00 C ATOM 351 O GLY A 23 3.108 4.665 -6.505 1.00 0.00 O ATOM 0 H GLY A 23 1.156 8.468 -7.310 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.869 5.745 -7.044 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.785 6.572 -8.289 1.00 0.00 H new ATOM 355 N TRP A 24 3.934 6.745 -6.274 1.00 0.00 N ATOM 356 CA TRP A 24 5.157 6.302 -5.627 1.00 0.00 C ATOM 357 C TRP A 24 4.869 5.787 -4.225 1.00 0.00 C ATOM 358 O TRP A 24 5.359 4.726 -3.864 1.00 0.00 O ATOM 359 CB TRP A 24 6.230 7.404 -5.642 1.00 0.00 C ATOM 360 CG TRP A 24 6.158 8.385 -4.512 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.608 9.619 -4.544 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.611 8.182 -3.143 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.628 10.169 -3.279 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.212 9.310 -2.369 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.226 7.110 -2.458 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.413 9.376 -0.984 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.460 7.182 -1.071 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.060 8.312 -0.336 1.00 0.00 C ATOM 0 H TRP A 24 3.877 7.753 -6.422 1.00 0.00 H new ATOM 0 HA TRP A 24 5.565 5.467 -6.197 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.212 6.932 -5.629 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.152 7.951 -6.582 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.213 10.101 -5.426 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.259 11.091 -3.046 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.520 6.226 -3.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.075 10.234 -0.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.951 6.362 -0.568 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.250 8.361 0.726 1.00 0.00 H new ATOM 379 N LYS A 25 4.122 6.538 -3.410 1.00 0.00 N ATOM 380 CA LYS A 25 3.826 6.118 -2.051 1.00 0.00 C ATOM 381 C LYS A 25 3.029 4.802 -2.116 1.00 0.00 C ATOM 382 O LYS A 25 3.176 3.942 -1.251 1.00 0.00 O ATOM 383 CB LYS A 25 3.127 7.254 -1.293 1.00 0.00 C ATOM 384 CG LYS A 25 2.334 6.795 -0.069 1.00 0.00 C ATOM 385 CD LYS A 25 3.239 6.234 1.040 1.00 0.00 C ATOM 386 CE LYS A 25 3.990 7.343 1.787 1.00 0.00 C ATOM 387 NZ LYS A 25 4.843 6.792 2.854 1.00 0.00 N ATOM 0 H LYS A 25 3.716 7.436 -3.673 1.00 0.00 H new ATOM 0 HA LYS A 25 4.732 5.912 -1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.876 7.979 -0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.453 7.771 -1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.760 7.634 0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.617 6.031 -0.370 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.635 5.666 1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.958 5.540 0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.603 7.906 1.084 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.274 8.043 2.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.337 7.568 3.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.254 6.275 3.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.542 6.143 2.439 1.00 0.00 H new ATOM 401 N GLN A 26 2.200 4.636 -3.158 1.00 0.00 N ATOM 402 CA GLN A 26 1.433 3.415 -3.378 1.00 0.00 C ATOM 403 C GLN A 26 2.368 2.226 -3.591 1.00 0.00 C ATOM 404 O GLN A 26 2.290 1.235 -2.865 1.00 0.00 O ATOM 405 CB GLN A 26 0.496 3.550 -4.587 1.00 0.00 C ATOM 406 CG GLN A 26 -0.722 4.428 -4.301 1.00 0.00 C ATOM 407 CD GLN A 26 -1.684 4.461 -5.489 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.803 3.490 -6.233 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.378 5.583 -5.675 1.00 0.00 N ATOM 0 H GLN A 26 2.047 5.351 -3.870 1.00 0.00 H new ATOM 0 HA GLN A 26 0.827 3.247 -2.488 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.051 3.970 -5.426 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.160 2.559 -4.892 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.243 4.052 -3.420 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.394 5.441 -4.069 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.255 6.370 -5.038 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.032 5.655 -6.454 1.00 0.00 H new ATOM 418 N LEU A 27 3.242 2.323 -4.600 1.00 0.00 N ATOM 419 CA LEU A 27 4.153 1.243 -4.955 1.00 0.00 C ATOM 420 C LEU A 27 5.132 0.962 -3.812 1.00 0.00 C ATOM 421 O LEU A 27 5.414 -0.196 -3.513 1.00 0.00 O ATOM 422 CB LEU A 27 4.804 1.558 -6.318 1.00 0.00 C ATOM 423 CG LEU A 27 6.118 2.355 -6.316 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.364 1.486 -6.083 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.284 3.048 -7.674 1.00 0.00 C ATOM 0 H LEU A 27 3.333 3.152 -5.188 1.00 0.00 H new ATOM 0 HA LEU A 27 3.616 0.304 -5.087 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.986 0.613 -6.829 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.079 2.109 -6.917 1.00 0.00 H new ATOM 0 HG LEU A 27 6.046 3.064 -5.491 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.254 2.115 -6.094 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.284 0.988 -5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.439 0.738 -6.872 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.214 3.616 -7.681 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.311 2.298 -8.464 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.445 3.723 -7.843 1.00 0.00 H new ATOM 437 N GLN A 28 5.597 2.026 -3.147 1.00 0.00 N ATOM 438 CA GLN A 28 6.435 1.974 -1.958 1.00 0.00 C ATOM 439 C GLN A 28 5.789 1.062 -0.922 1.00 0.00 C ATOM 440 O GLN A 28 6.421 0.103 -0.492 1.00 0.00 O ATOM 441 CB GLN A 28 6.645 3.391 -1.397 1.00 0.00 C ATOM 442 CG GLN A 28 7.362 3.471 -0.038 1.00 0.00 C ATOM 443 CD GLN A 28 8.874 3.306 -0.155 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.629 4.244 0.086 1.00 0.00 O ATOM 445 NE2 GLN A 28 9.316 2.105 -0.517 1.00 0.00 N ATOM 0 H GLN A 28 5.388 2.981 -3.439 1.00 0.00 H new ATOM 0 HA GLN A 28 7.413 1.568 -2.216 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.217 3.968 -2.123 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.672 3.872 -1.302 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.141 4.431 0.428 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.967 2.698 0.622 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.653 1.354 -0.708 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.318 1.935 -0.604 1.00 0.00 H new ATOM 454 N MET A 29 4.546 1.359 -0.524 1.00 0.00 N ATOM 455 CA MET A 29 3.818 0.582 0.465 1.00 0.00 C ATOM 456 C MET A 29 3.649 -0.872 0.028 1.00 0.00 C ATOM 457 O MET A 29 3.913 -1.767 0.824 1.00 0.00 O ATOM 458 CB MET A 29 2.469 1.248 0.746 1.00 0.00 C ATOM 459 CG MET A 29 2.655 2.556 1.522 1.00 0.00 C ATOM 460 SD MET A 29 2.930 2.383 3.308 1.00 0.00 S ATOM 461 CE MET A 29 1.245 2.017 3.865 1.00 0.00 C ATOM 0 H MET A 29 4.020 2.154 -0.887 1.00 0.00 H new ATOM 0 HA MET A 29 4.397 0.561 1.388 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.955 1.448 -0.194 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.836 0.569 1.317 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.501 3.093 1.094 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.772 3.177 1.368 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.237 1.900 4.949 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.583 2.836 3.584 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.900 1.095 3.398 1.00 0.00 H new ATOM 471 N LYS A 30 3.233 -1.119 -1.221 1.00 0.00 N ATOM 472 CA LYS A 30 3.063 -2.478 -1.726 1.00 0.00 C ATOM 473 C LYS A 30 4.337 -3.306 -1.549 1.00 0.00 C ATOM 474 O LYS A 30 4.278 -4.405 -0.998 1.00 0.00 O ATOM 475 CB LYS A 30 2.599 -2.467 -3.188 1.00 0.00 C ATOM 476 CG LYS A 30 1.124 -2.063 -3.286 1.00 0.00 C ATOM 477 CD LYS A 30 0.664 -1.845 -4.736 1.00 0.00 C ATOM 478 CE LYS A 30 0.884 -3.050 -5.660 1.00 0.00 C ATOM 479 NZ LYS A 30 0.240 -4.271 -5.144 1.00 0.00 N ATOM 0 H LYS A 30 3.009 -0.390 -1.898 1.00 0.00 H new ATOM 0 HA LYS A 30 2.283 -2.956 -1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.210 -1.772 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.740 -3.455 -3.627 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.508 -2.836 -2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.964 -1.147 -2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.397 -1.594 -4.734 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.194 -0.986 -5.147 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.489 -2.823 -6.650 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.953 -3.226 -5.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.054 -4.872 -5.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.913 -4.793 -4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.594 -4.012 -4.580 1.00 0.00 H new ATOM 493 N LYS A 31 5.484 -2.772 -1.982 1.00 0.00 N ATOM 494 CA LYS A 31 6.770 -3.419 -1.786 1.00 0.00 C ATOM 495 C LYS A 31 7.078 -3.602 -0.300 1.00 0.00 C ATOM 496 O LYS A 31 7.364 -4.714 0.129 1.00 0.00 O ATOM 497 CB LYS A 31 7.869 -2.602 -2.476 1.00 0.00 C ATOM 498 CG LYS A 31 7.716 -2.645 -3.998 1.00 0.00 C ATOM 499 CD LYS A 31 8.989 -2.110 -4.663 1.00 0.00 C ATOM 500 CE LYS A 31 8.890 -2.227 -6.188 1.00 0.00 C ATOM 501 NZ LYS A 31 10.109 -1.723 -6.844 1.00 0.00 N ATOM 0 H LYS A 31 5.539 -1.881 -2.476 1.00 0.00 H new ATOM 0 HA LYS A 31 6.732 -4.412 -2.234 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.828 -1.568 -2.133 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.847 -2.992 -2.195 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.526 -3.667 -4.325 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.857 -2.048 -4.303 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.142 -1.068 -4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.855 -2.668 -4.305 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.730 -3.269 -6.465 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.025 -1.666 -6.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.012 -1.815 -7.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.247 -0.722 -6.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.930 -2.275 -6.523 1.00 0.00 H new ATOM 515 N GLU A 32 7.032 -2.513 0.474 1.00 0.00 N ATOM 516 CA GLU A 32 7.494 -2.450 1.854 1.00 0.00 C ATOM 517 C GLU A 32 6.734 -3.419 2.760 1.00 0.00 C ATOM 518 O GLU A 32 7.360 -4.144 3.530 1.00 0.00 O ATOM 519 CB GLU A 32 7.349 -1.005 2.358 1.00 0.00 C ATOM 520 CG GLU A 32 8.506 -0.109 1.890 1.00 0.00 C ATOM 521 CD GLU A 32 9.804 -0.305 2.673 1.00 0.00 C ATOM 522 OE1 GLU A 32 9.879 -1.176 3.537 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.815 0.552 2.352 1.00 0.00 O ATOM 0 H GLU A 32 6.659 -1.624 0.141 1.00 0.00 H new ATOM 0 HA GLU A 32 8.541 -2.753 1.885 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.405 -0.591 2.004 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.309 -1.004 3.447 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.698 -0.304 0.835 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.199 0.934 1.971 1.00 0.00 H new ATOM 531 N LYS A 33 5.397 -3.443 2.669 1.00 0.00 N ATOM 532 CA LYS A 33 4.573 -4.395 3.410 1.00 0.00 C ATOM 533 C LYS A 33 4.930 -5.835 3.019 1.00 0.00 C ATOM 534 O LYS A 33 4.823 -6.736 3.848 1.00 0.00 O ATOM 535 CB LYS A 33 3.081 -4.094 3.204 1.00 0.00 C ATOM 536 CG LYS A 33 2.494 -3.106 4.229 1.00 0.00 C ATOM 537 CD LYS A 33 3.041 -1.671 4.190 1.00 0.00 C ATOM 538 CE LYS A 33 4.220 -1.448 5.144 1.00 0.00 C ATOM 539 NZ LYS A 33 4.675 -0.047 5.112 1.00 0.00 N ATOM 0 H LYS A 33 4.863 -2.804 2.081 1.00 0.00 H new ATOM 0 HA LYS A 33 4.781 -4.287 4.475 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.937 -3.690 2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.522 -5.028 3.254 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.415 -3.064 4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.664 -3.509 5.227 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.356 -1.436 3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.240 -0.977 4.444 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.925 -1.714 6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.044 -2.107 4.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.635 -0.003 4.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.029 0.514 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.682 0.338 6.078 1.00 0.00 H new ATOM 553 N GLY A 34 5.380 -6.041 1.774 1.00 0.00 N ATOM 554 CA GLY A 34 5.971 -7.287 1.318 1.00 0.00 C ATOM 555 C GLY A 34 7.318 -7.498 2.016 1.00 0.00 C ATOM 556 O GLY A 34 7.384 -8.148 3.057 1.00 0.00 O ATOM 0 H GLY A 34 5.338 -5.326 1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.302 -8.120 1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.109 -7.262 0.237 1.00 0.00 H new ATOM 560 N LEU A 35 8.394 -6.989 1.404 1.00 0.00 N ATOM 561 CA LEU A 35 9.767 -7.127 1.877 1.00 0.00 C ATOM 562 C LEU A 35 10.664 -6.022 1.298 1.00 0.00 C ATOM 563 O LEU A 35 11.873 -6.210 1.174 1.00 0.00 O ATOM 564 CB LEU A 35 10.306 -8.524 1.521 1.00 0.00 C ATOM 565 CG LEU A 35 10.398 -8.789 0.003 1.00 0.00 C ATOM 566 CD1 LEU A 35 11.590 -9.707 -0.284 1.00 0.00 C ATOM 567 CD2 LEU A 35 9.123 -9.434 -0.555 1.00 0.00 C ATOM 0 H LEU A 35 8.325 -6.453 0.539 1.00 0.00 H new ATOM 0 HA LEU A 35 9.775 -7.018 2.961 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.296 -8.644 1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.662 -9.278 1.973 1.00 0.00 H new ATOM 0 HG LEU A 35 10.526 -7.825 -0.488 1.00 0.00 H new ATOM 0 HD11 LEU A 35 11.655 -9.894 -1.356 1.00 0.00 H new ATOM 0 HD12 LEU A 35 12.508 -9.229 0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 35 11.456 -10.652 0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.238 -9.600 -1.626 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.950 -10.388 -0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.274 -8.773 -0.379 1.00 0.00 H new ATOM 579 N PHE A 36 10.066 -4.883 0.930 1.00 0.00 N ATOM 580 CA PHE A 36 10.679 -3.804 0.171 1.00 0.00 C ATOM 581 C PHE A 36 11.229 -4.345 -1.157 1.00 0.00 C ATOM 582 O PHE A 36 10.439 -5.012 -1.861 1.00 0.00 O ATOM 583 CB PHE A 36 11.721 -3.076 1.033 1.00 0.00 C ATOM 584 CG PHE A 36 12.231 -1.731 0.532 1.00 0.00 C ATOM 585 CD1 PHE A 36 11.674 -1.085 -0.593 1.00 0.00 C ATOM 586 CD2 PHE A 36 13.286 -1.115 1.229 1.00 0.00 C ATOM 587 CE1 PHE A 36 12.169 0.162 -1.009 1.00 0.00 C ATOM 588 CE2 PHE A 36 13.774 0.137 0.816 1.00 0.00 C ATOM 589 CZ PHE A 36 13.211 0.780 -0.299 1.00 0.00 C ATOM 590 OXT PHE A 36 12.413 -4.080 -1.457 1.00 0.00 O ATOM 0 H PHE A 36 9.094 -4.686 1.169 1.00 0.00 H new ATOM 0 HA PHE A 36 9.934 -3.053 -0.093 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.292 -2.925 2.024 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.579 -3.737 1.154 1.00 0.00 H new ATOM 0 HD1 PHE A 36 10.865 -1.551 -1.135 1.00 0.00 H new ATOM 0 HD2 PHE A 36 13.723 -1.606 2.086 1.00 0.00 H new ATOM 0 HE1 PHE A 36 11.747 0.647 -1.877 1.00 0.00 H new ATOM 0 HE2 PHE A 36 14.583 0.605 1.357 1.00 0.00 H new ATOM 0 HZ PHE A 36 13.579 1.747 -0.609 1.00 0.00 H new TER 600 PHE A 36