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 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00129) USER MOD Set 2.1: A 25 LYS NZ :NH3+ -169:sc= 0.238 (180deg=0) USER MOD Set 2.2: A 28 GLN : amide:sc= -1.04 X(o=-0.8,f=-0.76) USER MOD Single : A 1 TYR OH : rot 4:sc= 0.86 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.39 X(o=-0.39,f=-0.39) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.452 USER MOD Single : A 17 GLN : amide:sc= -0.288 X(o=-0.29,f=0) USER MOD Single : A 26 GLN : amide:sc= 0.832 K(o=0.83,f=-0.83) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 169:sc= 1.24 (180deg=1.18) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.501 -8.240 -4.114 1.00 0.00 C HETATM 2 O ACE A 0 -3.523 -8.890 -4.326 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.473 -6.739 -4.378 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.246 -6.211 -3.452 1.00 0.00 H new HETATM 0 H2 ACE A 0 -1.707 -6.514 -5.120 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.445 -6.417 -4.751 1.00 0.00 H new ATOM 7 N TYR A 1 -1.379 -8.780 -3.622 1.00 0.00 N ATOM 8 CA TYR A 1 -1.200 -10.197 -3.303 1.00 0.00 C ATOM 9 C TYR A 1 -1.791 -10.546 -1.926 1.00 0.00 C ATOM 10 O TYR A 1 -1.227 -11.344 -1.182 1.00 0.00 O ATOM 11 CB TYR A 1 0.292 -10.557 -3.427 1.00 0.00 C ATOM 12 CG TYR A 1 1.247 -9.711 -2.597 1.00 0.00 C ATOM 13 CD1 TYR A 1 1.747 -8.500 -3.115 1.00 0.00 C ATOM 14 CD2 TYR A 1 1.647 -10.134 -1.314 1.00 0.00 C ATOM 15 CE1 TYR A 1 2.590 -7.691 -2.335 1.00 0.00 C ATOM 16 CE2 TYR A 1 2.491 -9.324 -0.535 1.00 0.00 C ATOM 17 CZ TYR A 1 2.960 -8.102 -1.044 1.00 0.00 C ATOM 18 OH TYR A 1 3.777 -7.321 -0.283 1.00 0.00 O ATOM 0 H TYR A 1 -0.546 -8.223 -3.430 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.754 -10.805 -4.018 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.420 -11.601 -3.142 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.581 -10.475 -4.475 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.481 -8.192 -4.116 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.304 -11.083 -0.928 1.00 0.00 H new ATOM 0 HE1 TYR A 1 2.954 -6.753 -2.728 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.779 -9.642 0.456 1.00 0.00 H new ATOM 0 HH TYR A 1 3.970 -6.487 -0.760 1.00 0.00 H new ATOM 28 N LEU A 2 -2.944 -9.951 -1.601 1.00 0.00 N ATOM 29 CA LEU A 2 -3.661 -10.060 -0.345 1.00 0.00 C ATOM 30 C LEU A 2 -4.982 -9.320 -0.533 1.00 0.00 C ATOM 31 O LEU A 2 -4.987 -8.223 -1.094 1.00 0.00 O ATOM 32 CB LEU A 2 -2.851 -9.554 0.867 1.00 0.00 C ATOM 33 CG LEU A 2 -2.428 -8.072 0.915 1.00 0.00 C ATOM 34 CD1 LEU A 2 -1.831 -7.808 2.303 1.00 0.00 C ATOM 35 CD2 LEU A 2 -1.394 -7.692 -0.151 1.00 0.00 C ATOM 0 H LEU A 2 -3.426 -9.341 -2.261 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.842 -11.108 -0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.437 -9.759 1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.946 -10.157 0.933 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.312 -7.466 0.715 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.520 -6.766 2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.581 -8.015 3.067 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.968 -8.455 2.457 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.145 -6.635 -0.056 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.494 -8.291 -0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.807 -7.879 -1.142 1.00 0.00 H new ATOM 47 N SER A 3 -6.098 -9.966 -0.159 1.00 0.00 N ATOM 48 CA SER A 3 -7.462 -9.463 -0.339 1.00 0.00 C ATOM 49 C SER A 3 -7.533 -7.987 0.026 1.00 0.00 C ATOM 50 O SER A 3 -6.923 -7.567 1.000 1.00 0.00 O ATOM 51 CB SER A 3 -8.460 -10.298 0.470 1.00 0.00 C ATOM 52 OG SER A 3 -8.437 -11.641 0.034 1.00 0.00 O ATOM 0 H SER A 3 -6.071 -10.881 0.291 1.00 0.00 H new ATOM 0 HA SER A 3 -7.737 -9.559 -1.389 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.212 -10.248 1.530 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.464 -9.888 0.357 1.00 0.00 H new ATOM 0 HG SER A 3 -9.077 -12.166 0.558 1.00 0.00 H new ATOM 58 N GLU A 4 -8.236 -7.195 -0.786 1.00 0.00 N ATOM 59 CA GLU A 4 -8.213 -5.741 -0.703 1.00 0.00 C ATOM 60 C GLU A 4 -8.629 -5.201 0.668 1.00 0.00 C ATOM 61 O GLU A 4 -8.325 -4.053 0.978 1.00 0.00 O ATOM 62 CB GLU A 4 -9.071 -5.149 -1.827 1.00 0.00 C ATOM 63 CG GLU A 4 -8.611 -5.580 -3.229 1.00 0.00 C ATOM 64 CD GLU A 4 -7.247 -5.001 -3.603 1.00 0.00 C ATOM 65 OE1 GLU A 4 -7.200 -3.940 -4.222 1.00 0.00 O ATOM 66 OE2 GLU A 4 -6.153 -5.727 -3.226 1.00 0.00 O ATOM 0 H GLU A 4 -8.841 -7.552 -1.525 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.178 -5.424 -0.832 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.108 -5.452 -1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.045 -4.061 -1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.564 -6.668 -3.274 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.351 -5.262 -3.964 1.00 0.00 H new ATOM 74 N GLN A 5 -9.347 -5.988 1.477 1.00 0.00 N ATOM 75 CA GLN A 5 -9.637 -5.643 2.861 1.00 0.00 C ATOM 76 C GLN A 5 -8.505 -6.051 3.820 1.00 0.00 C ATOM 77 O GLN A 5 -8.102 -5.264 4.672 1.00 0.00 O ATOM 78 CB GLN A 5 -10.984 -6.263 3.210 1.00 0.00 C ATOM 79 CG GLN A 5 -12.100 -5.481 2.499 1.00 0.00 C ATOM 80 CD GLN A 5 -12.081 -3.962 2.702 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.479 -3.466 3.752 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.615 -3.223 1.687 1.00 0.00 N ATOM 0 H GLN A 5 -9.741 -6.882 1.184 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.697 -4.561 2.978 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -11.006 -7.309 2.905 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -11.139 -6.242 4.289 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.039 -5.687 1.430 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.061 -5.863 2.842 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.294 -3.676 0.831 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.581 -2.207 1.769 1.00 0.00 H new ATOM 91 N ASP A 6 -7.987 -7.280 3.685 1.00 0.00 N ATOM 92 CA ASP A 6 -6.803 -7.764 4.405 1.00 0.00 C ATOM 93 C ASP A 6 -5.616 -6.813 4.199 1.00 0.00 C ATOM 94 O ASP A 6 -4.838 -6.559 5.114 1.00 0.00 O ATOM 95 CB ASP A 6 -6.430 -9.166 3.896 1.00 0.00 C ATOM 96 CG ASP A 6 -7.102 -10.261 4.716 1.00 0.00 C ATOM 97 OD1 ASP A 6 -8.064 -10.861 4.244 1.00 0.00 O ATOM 98 OD2 ASP A 6 -6.566 -10.499 5.948 1.00 0.00 O ATOM 0 H ASP A 6 -8.388 -7.979 3.059 1.00 0.00 H new ATOM 0 HA ASP A 6 -7.036 -7.806 5.469 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.722 -9.263 2.850 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.348 -9.292 3.938 1.00 0.00 H new ATOM 104 N PHE A 7 -5.517 -6.276 2.983 1.00 0.00 N ATOM 105 CA PHE A 7 -4.630 -5.213 2.566 1.00 0.00 C ATOM 106 C PHE A 7 -4.812 -4.057 3.519 1.00 0.00 C ATOM 107 O PHE A 7 -3.855 -3.694 4.176 1.00 0.00 O ATOM 108 CB PHE A 7 -4.996 -4.842 1.125 1.00 0.00 C ATOM 109 CG PHE A 7 -4.315 -3.655 0.475 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.721 -2.333 0.757 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.341 -3.886 -0.511 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.229 -1.269 -0.017 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.882 -2.830 -1.313 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.343 -1.527 -1.076 1.00 0.00 C ATOM 0 H PHE A 7 -6.102 -6.603 2.214 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.581 -5.507 2.588 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.802 -5.715 0.501 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.071 -4.662 1.095 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.409 -2.140 1.567 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.944 -4.880 -0.652 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.531 -0.255 0.202 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.177 -3.020 -2.109 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.015 -0.717 -1.711 1.00 0.00 H new ATOM 124 N VAL A 8 -6.024 -3.514 3.646 1.00 0.00 N ATOM 125 CA VAL A 8 -6.265 -2.356 4.491 1.00 0.00 C ATOM 126 C VAL A 8 -5.880 -2.648 5.940 1.00 0.00 C ATOM 127 O VAL A 8 -5.425 -1.741 6.635 1.00 0.00 O ATOM 128 CB VAL A 8 -7.727 -1.914 4.351 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.199 -1.014 5.500 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.874 -1.250 2.985 1.00 0.00 C ATOM 0 H VAL A 8 -6.855 -3.864 3.169 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.633 -1.530 4.165 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.379 -2.785 4.416 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.241 -0.737 5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.107 -1.551 6.444 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.585 -0.114 5.533 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.904 -0.921 2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.208 -0.389 2.925 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.615 -1.964 2.203 1.00 0.00 H new ATOM 140 N SER A 9 -6.028 -3.900 6.390 1.00 0.00 N ATOM 141 CA SER A 9 -5.630 -4.265 7.743 1.00 0.00 C ATOM 142 C SER A 9 -4.109 -4.130 7.910 1.00 0.00 C ATOM 143 O SER A 9 -3.644 -3.508 8.863 1.00 0.00 O ATOM 144 CB SER A 9 -6.127 -5.675 8.081 1.00 0.00 C ATOM 145 OG SER A 9 -5.907 -5.949 9.449 1.00 0.00 O ATOM 0 H SER A 9 -6.417 -4.666 5.839 1.00 0.00 H new ATOM 0 HA SER A 9 -6.094 -3.578 8.451 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.189 -5.760 7.851 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.607 -6.410 7.466 1.00 0.00 H new ATOM 0 HG SER A 9 -6.228 -6.851 9.658 1.00 0.00 H new ATOM 151 N VAL A 10 -3.339 -4.696 6.973 1.00 0.00 N ATOM 152 CA VAL A 10 -1.878 -4.718 7.006 1.00 0.00 C ATOM 153 C VAL A 10 -1.276 -3.350 6.642 1.00 0.00 C ATOM 154 O VAL A 10 -0.220 -2.982 7.152 1.00 0.00 O ATOM 155 CB VAL A 10 -1.382 -5.837 6.070 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.148 -5.857 5.945 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.828 -7.212 6.587 1.00 0.00 C ATOM 0 H VAL A 10 -3.727 -5.162 6.153 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.542 -4.927 8.022 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.817 -5.630 5.092 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.448 -6.663 5.275 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.493 -4.904 5.543 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.591 -6.018 6.928 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.468 -7.989 5.912 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.417 -7.377 7.583 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.916 -7.248 6.633 1.00 0.00 H new ATOM 167 N PHE A 11 -1.933 -2.605 5.747 1.00 0.00 N ATOM 168 CA PHE A 11 -1.494 -1.328 5.210 1.00 0.00 C ATOM 169 C PHE A 11 -1.829 -0.232 6.213 1.00 0.00 C ATOM 170 O PHE A 11 -1.078 0.732 6.346 1.00 0.00 O ATOM 171 CB PHE A 11 -2.145 -1.101 3.829 1.00 0.00 C ATOM 172 CG PHE A 11 -1.433 -1.810 2.679 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.183 -3.198 2.736 1.00 0.00 C ATOM 174 CD2 PHE A 11 -1.009 -1.087 1.546 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.558 -3.856 1.668 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.371 -1.747 0.480 1.00 0.00 C ATOM 177 CZ PHE A 11 -0.179 -3.139 0.526 1.00 0.00 C ATOM 0 H PHE A 11 -2.831 -2.898 5.362 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.415 -1.314 5.057 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.180 -1.442 3.867 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.169 -0.031 3.622 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.476 -3.759 3.611 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.175 -0.021 1.496 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.368 -4.918 1.726 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.028 -1.183 -0.375 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.259 -3.654 -0.316 1.00 0.00 H new ATOM 187 N GLY A 12 -2.956 -0.390 6.915 1.00 0.00 N ATOM 188 CA GLY A 12 -3.397 0.530 7.944 1.00 0.00 C ATOM 189 C GLY A 12 -4.095 1.730 7.316 1.00 0.00 C ATOM 190 O GLY A 12 -4.243 2.752 7.983 1.00 0.00 O ATOM 0 H GLY A 12 -3.591 -1.176 6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.077 0.022 8.628 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.543 0.864 8.533 1.00 0.00 H new ATOM 194 N ILE A 13 -4.493 1.630 6.038 1.00 0.00 N ATOM 195 CA ILE A 13 -5.080 2.738 5.305 1.00 0.00 C ATOM 196 C ILE A 13 -6.005 2.131 4.272 1.00 0.00 C ATOM 197 O ILE A 13 -5.698 1.065 3.747 1.00 0.00 O ATOM 198 CB ILE A 13 -4.022 3.628 4.622 1.00 0.00 C ATOM 199 CG1 ILE A 13 -3.060 2.860 3.696 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.237 4.448 5.655 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.253 3.803 2.802 1.00 0.00 C ATOM 0 H ILE A 13 -4.412 0.772 5.492 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.613 3.391 5.996 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.584 4.305 3.979 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.379 2.259 4.298 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.629 2.169 3.074 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.498 5.066 5.144 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.924 5.087 6.210 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.731 3.774 6.346 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.588 3.220 2.165 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.933 4.385 2.180 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.663 4.477 3.423 1.00 0.00 H new ATOM 213 N THR A 14 -7.125 2.801 3.991 1.00 0.00 N ATOM 214 CA THR A 14 -8.120 2.303 3.058 1.00 0.00 C ATOM 215 C THR A 14 -7.620 2.239 1.628 1.00 0.00 C ATOM 216 O THR A 14 -6.675 2.917 1.239 1.00 0.00 O ATOM 217 CB THR A 14 -9.464 3.063 3.185 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.954 3.517 1.946 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.407 4.335 4.036 1.00 0.00 C ATOM 0 H THR A 14 -7.361 3.702 4.407 1.00 0.00 H new ATOM 0 HA THR A 14 -8.313 1.269 3.344 1.00 0.00 H new ATOM 0 HB THR A 14 -10.099 2.308 3.648 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.803 3.987 2.082 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.394 4.797 4.066 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.094 4.081 5.049 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.693 5.033 3.599 1.00 0.00 H new ATOM 227 N ARG A 15 -8.311 1.390 0.868 1.00 0.00 N ATOM 228 CA ARG A 15 -8.209 1.249 -0.564 1.00 0.00 C ATOM 229 C ARG A 15 -8.412 2.605 -1.241 1.00 0.00 C ATOM 230 O ARG A 15 -7.720 2.936 -2.203 1.00 0.00 O ATOM 231 CB ARG A 15 -9.302 0.258 -0.985 1.00 0.00 C ATOM 232 CG ARG A 15 -8.822 -0.583 -2.148 1.00 0.00 C ATOM 233 CD ARG A 15 -9.980 -1.405 -2.716 1.00 0.00 C ATOM 234 NE ARG A 15 -9.495 -2.212 -3.837 1.00 0.00 N ATOM 235 CZ ARG A 15 -10.190 -2.591 -4.921 1.00 0.00 C ATOM 236 NH1 ARG A 15 -11.492 -2.302 -5.051 1.00 0.00 N ATOM 237 NH2 ARG A 15 -9.560 -3.274 -5.886 1.00 0.00 N ATOM 0 H ARG A 15 -8.995 0.749 1.270 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.225 0.885 -0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.564 -0.385 -0.145 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.206 0.799 -1.266 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.407 0.060 -2.924 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.021 -1.246 -1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.398 -2.050 -1.943 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.781 -0.745 -3.048 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.524 -2.520 -3.789 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.975 -1.784 -4.317 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.000 -2.600 -5.884 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.569 -3.497 -5.789 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.071 -3.571 -6.717 1.00 0.00 H new ATOM 251 N GLY A 16 -9.359 3.384 -0.708 1.00 0.00 N ATOM 252 CA GLY A 16 -9.662 4.728 -1.169 1.00 0.00 C ATOM 253 C GLY A 16 -8.474 5.662 -0.954 1.00 0.00 C ATOM 254 O GLY A 16 -8.012 6.296 -1.902 1.00 0.00 O ATOM 0 H GLY A 16 -9.944 3.084 0.072 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.922 4.703 -2.227 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.532 5.112 -0.636 1.00 0.00 H new ATOM 258 N GLN A 17 -7.973 5.749 0.287 1.00 0.00 N ATOM 259 CA GLN A 17 -6.864 6.639 0.611 1.00 0.00 C ATOM 260 C GLN A 17 -5.587 6.209 -0.115 1.00 0.00 C ATOM 261 O GLN A 17 -4.818 7.055 -0.563 1.00 0.00 O ATOM 262 CB GLN A 17 -6.665 6.708 2.129 1.00 0.00 C ATOM 263 CG GLN A 17 -5.687 7.829 2.502 1.00 0.00 C ATOM 264 CD GLN A 17 -5.637 8.014 4.013 1.00 0.00 C ATOM 265 OE1 GLN A 17 -6.160 8.989 4.544 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.019 7.062 4.709 1.00 0.00 N ATOM 0 H GLN A 17 -8.323 5.210 1.079 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.106 7.643 0.262 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.624 6.879 2.618 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.287 5.753 2.494 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.692 7.591 2.126 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.994 8.760 2.026 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.598 6.269 4.226 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.967 7.126 5.726 1.00 0.00 H new ATOM 275 N PHE A 18 -5.373 4.897 -0.260 1.00 0.00 N ATOM 276 CA PHE A 18 -4.266 4.338 -1.012 1.00 0.00 C ATOM 277 C PHE A 18 -4.334 4.804 -2.467 1.00 0.00 C ATOM 278 O PHE A 18 -3.338 5.284 -3.000 1.00 0.00 O ATOM 279 CB PHE A 18 -4.305 2.811 -0.906 1.00 0.00 C ATOM 280 CG PHE A 18 -3.245 2.108 -1.727 1.00 0.00 C ATOM 281 CD1 PHE A 18 -1.986 1.831 -1.165 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.518 1.733 -3.057 1.00 0.00 C ATOM 283 CE1 PHE A 18 -1.013 1.159 -1.922 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.533 1.083 -3.821 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.286 0.784 -3.248 1.00 0.00 C ATOM 0 H PHE A 18 -5.980 4.189 0.153 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.320 4.687 -0.599 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.187 2.527 0.140 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.287 2.460 -1.223 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.768 2.135 -0.152 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.484 1.945 -3.490 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.053 0.930 -1.484 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.735 0.814 -4.847 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.536 0.265 -3.827 1.00 0.00 H new ATOM 295 N ALA A 19 -5.506 4.688 -3.103 1.00 0.00 N ATOM 296 CA ALA A 19 -5.690 5.131 -4.478 1.00 0.00 C ATOM 297 C ALA A 19 -5.538 6.652 -4.624 1.00 0.00 C ATOM 298 O ALA A 19 -5.262 7.126 -5.726 1.00 0.00 O ATOM 299 CB ALA A 19 -7.065 4.677 -4.974 1.00 0.00 C ATOM 0 H ALA A 19 -6.342 4.287 -2.678 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.908 4.678 -5.088 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.208 5.006 -6.003 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.127 3.590 -4.929 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.841 5.111 -4.343 1.00 0.00 H new ATOM 305 N ALA A 20 -5.662 7.411 -3.524 1.00 0.00 N ATOM 306 CA ALA A 20 -5.442 8.851 -3.503 1.00 0.00 C ATOM 307 C ALA A 20 -3.958 9.186 -3.323 1.00 0.00 C ATOM 308 O ALA A 20 -3.487 10.173 -3.884 1.00 0.00 O ATOM 309 CB ALA A 20 -6.292 9.493 -2.402 1.00 0.00 C ATOM 0 H ALA A 20 -5.922 7.028 -2.615 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.750 9.261 -4.465 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.122 10.570 -2.392 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.346 9.294 -2.593 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.013 9.073 -1.436 1.00 0.00 H new ATOM 315 N LEU A 21 -3.222 8.377 -2.545 1.00 0.00 N ATOM 316 CA LEU A 21 -1.796 8.570 -2.301 1.00 0.00 C ATOM 317 C LEU A 21 -1.017 8.513 -3.624 1.00 0.00 C ATOM 318 O LEU A 21 -1.469 7.851 -4.556 1.00 0.00 O ATOM 319 CB LEU A 21 -1.278 7.483 -1.339 1.00 0.00 C ATOM 320 CG LEU A 21 -1.535 7.800 0.141 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.195 6.579 1.001 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.684 8.982 0.624 1.00 0.00 C ATOM 0 H LEU A 21 -3.610 7.564 -2.066 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.646 9.550 -1.848 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.753 6.534 -1.587 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.207 7.353 -1.494 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.589 8.061 0.239 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.379 6.810 2.050 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.818 5.737 0.700 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.145 6.320 0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.894 9.176 1.676 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.373 8.743 0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.925 9.868 0.037 1.00 0.00 H new ATOM 334 N PRO A 22 0.149 9.181 -3.726 1.00 0.00 N ATOM 335 CA PRO A 22 0.987 9.148 -4.918 1.00 0.00 C ATOM 336 C PRO A 22 1.296 7.723 -5.377 1.00 0.00 C ATOM 337 O PRO A 22 1.499 6.840 -4.547 1.00 0.00 O ATOM 338 CB PRO A 22 2.284 9.857 -4.532 1.00 0.00 C ATOM 339 CG PRO A 22 1.858 10.817 -3.430 1.00 0.00 C ATOM 340 CD PRO A 22 0.744 10.048 -2.717 1.00 0.00 C ATOM 0 HA PRO A 22 0.473 9.629 -5.750 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.036 9.151 -4.179 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.718 10.388 -5.380 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.683 11.050 -2.756 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.500 11.763 -3.835 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.142 9.465 -1.886 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.002 10.730 -2.302 1.00 0.00 H new ATOM 348 N GLY A 23 1.374 7.519 -6.697 1.00 0.00 N ATOM 349 CA GLY A 23 1.702 6.236 -7.305 1.00 0.00 C ATOM 350 C GLY A 23 3.002 5.643 -6.756 1.00 0.00 C ATOM 351 O GLY A 23 3.125 4.424 -6.651 1.00 0.00 O ATOM 0 H GLY A 23 1.207 8.258 -7.380 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.885 5.536 -7.131 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.791 6.361 -8.384 1.00 0.00 H new ATOM 355 N TRP A 24 3.965 6.495 -6.381 1.00 0.00 N ATOM 356 CA TRP A 24 5.188 6.031 -5.754 1.00 0.00 C ATOM 357 C TRP A 24 4.905 5.478 -4.365 1.00 0.00 C ATOM 358 O TRP A 24 5.365 4.389 -4.049 1.00 0.00 O ATOM 359 CB TRP A 24 6.266 7.127 -5.742 1.00 0.00 C ATOM 360 CG TRP A 24 6.197 8.101 -4.606 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.669 9.345 -4.633 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.649 7.891 -3.237 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.708 9.895 -3.367 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.291 9.029 -2.462 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.238 6.802 -2.555 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.517 9.092 -1.080 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.546 6.891 -1.186 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.183 8.030 -0.446 1.00 0.00 C ATOM 0 H TRP A 24 3.912 7.506 -6.505 1.00 0.00 H new ATOM 0 HA TRP A 24 5.589 5.212 -6.351 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.244 6.647 -5.724 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.201 7.684 -6.677 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.276 9.835 -5.512 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.352 10.821 -3.130 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.454 5.890 -3.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.183 9.946 -0.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.065 6.079 -0.699 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.416 8.088 0.607 1.00 0.00 H new ATOM 379 N LYS A 25 4.195 6.222 -3.513 1.00 0.00 N ATOM 380 CA LYS A 25 3.933 5.770 -2.159 1.00 0.00 C ATOM 381 C LYS A 25 3.115 4.469 -2.247 1.00 0.00 C ATOM 382 O LYS A 25 3.285 3.573 -1.425 1.00 0.00 O ATOM 383 CB LYS A 25 3.276 6.895 -1.345 1.00 0.00 C ATOM 384 CG LYS A 25 2.521 6.424 -0.100 1.00 0.00 C ATOM 385 CD LYS A 25 3.448 5.783 0.948 1.00 0.00 C ATOM 386 CE LYS A 25 4.329 6.814 1.664 1.00 0.00 C ATOM 387 NZ LYS A 25 5.339 6.170 2.524 1.00 0.00 N ATOM 0 H LYS A 25 3.797 7.133 -3.742 1.00 0.00 H new ATOM 0 HA LYS A 25 4.849 5.536 -1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.047 7.603 -1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.584 7.436 -1.990 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.003 7.272 0.349 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.758 5.703 -0.394 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.845 5.251 1.684 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.083 5.043 0.462 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.828 7.441 0.925 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.702 7.470 2.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.788 6.887 3.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.880 5.452 3.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.062 5.716 1.930 1.00 0.00 H new ATOM 401 N GLN A 26 2.256 4.348 -3.273 1.00 0.00 N ATOM 402 CA GLN A 26 1.474 3.142 -3.512 1.00 0.00 C ATOM 403 C GLN A 26 2.392 1.947 -3.762 1.00 0.00 C ATOM 404 O GLN A 26 2.308 0.940 -3.059 1.00 0.00 O ATOM 405 CB GLN A 26 0.525 3.309 -4.707 1.00 0.00 C ATOM 406 CG GLN A 26 -0.675 4.204 -4.401 1.00 0.00 C ATOM 407 CD GLN A 26 -1.646 4.263 -5.581 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.791 3.297 -6.327 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.316 5.399 -5.756 1.00 0.00 N ATOM 0 H GLN A 26 2.090 5.088 -3.955 1.00 0.00 H new ATOM 0 HA GLN A 26 0.877 2.965 -2.618 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.079 3.729 -5.547 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.168 2.328 -5.019 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.195 3.829 -3.519 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.329 5.210 -4.163 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.170 6.181 -5.117 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.975 5.488 -6.529 1.00 0.00 H new ATOM 418 N LEU A 27 3.257 2.054 -4.778 1.00 0.00 N ATOM 419 CA LEU A 27 4.148 0.968 -5.166 1.00 0.00 C ATOM 420 C LEU A 27 5.127 0.643 -4.037 1.00 0.00 C ATOM 421 O LEU A 27 5.393 -0.526 -3.771 1.00 0.00 O ATOM 422 CB LEU A 27 4.795 1.305 -6.523 1.00 0.00 C ATOM 423 CG LEU A 27 6.126 2.073 -6.517 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.355 1.177 -6.295 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.301 2.777 -7.868 1.00 0.00 C ATOM 0 H LEU A 27 3.354 2.894 -5.348 1.00 0.00 H new ATOM 0 HA LEU A 27 3.595 0.041 -5.319 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.952 0.369 -7.060 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.076 1.887 -7.100 1.00 0.00 H new ATOM 0 HG LEU A 27 6.073 2.774 -5.684 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.257 1.788 -6.303 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.268 0.672 -5.333 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.413 0.435 -7.091 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.243 3.325 -7.873 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.308 2.035 -8.667 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.476 3.472 -8.026 1.00 0.00 H new ATOM 437 N GLN A 28 5.609 1.680 -3.345 1.00 0.00 N ATOM 438 CA GLN A 28 6.482 1.584 -2.186 1.00 0.00 C ATOM 439 C GLN A 28 5.831 0.701 -1.123 1.00 0.00 C ATOM 440 O GLN A 28 6.463 -0.244 -0.666 1.00 0.00 O ATOM 441 CB GLN A 28 6.811 2.994 -1.665 1.00 0.00 C ATOM 442 CG GLN A 28 7.818 3.015 -0.501 1.00 0.00 C ATOM 443 CD GLN A 28 7.227 3.604 0.782 1.00 0.00 C ATOM 444 OE1 GLN A 28 7.754 4.552 1.358 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.112 3.040 1.237 1.00 0.00 N ATOM 0 H GLN A 28 5.389 2.645 -3.592 1.00 0.00 H new ATOM 0 HA GLN A 28 7.426 1.114 -2.462 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.209 3.589 -2.487 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.888 3.475 -1.341 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.161 1.999 -0.305 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.693 3.596 -0.793 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.697 2.254 0.737 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.671 3.394 2.086 1.00 0.00 H new ATOM 454 N MET A 29 4.578 0.983 -0.736 1.00 0.00 N ATOM 455 CA MET A 29 3.862 0.200 0.265 1.00 0.00 C ATOM 456 C MET A 29 3.746 -1.265 -0.160 1.00 0.00 C ATOM 457 O MET A 29 4.066 -2.154 0.628 1.00 0.00 O ATOM 458 CB MET A 29 2.481 0.815 0.512 1.00 0.00 C ATOM 459 CG MET A 29 2.587 2.146 1.262 1.00 0.00 C ATOM 460 SD MET A 29 2.770 2.012 3.061 1.00 0.00 S ATOM 461 CE MET A 29 1.026 1.956 3.547 1.00 0.00 C ATOM 0 H MET A 29 4.038 1.762 -1.112 1.00 0.00 H new ATOM 0 HA MET A 29 4.427 0.222 1.197 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.975 0.972 -0.441 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.869 0.120 1.087 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.439 2.699 0.867 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.696 2.737 1.047 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.953 1.873 4.631 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.527 2.868 3.218 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.547 1.093 3.084 1.00 0.00 H new ATOM 471 N LYS A 30 3.310 -1.518 -1.400 1.00 0.00 N ATOM 472 CA LYS A 30 3.158 -2.874 -1.918 1.00 0.00 C ATOM 473 C LYS A 30 4.479 -3.647 -1.848 1.00 0.00 C ATOM 474 O LYS A 30 4.499 -4.779 -1.368 1.00 0.00 O ATOM 475 CB LYS A 30 2.595 -2.846 -3.346 1.00 0.00 C ATOM 476 CG LYS A 30 1.136 -2.370 -3.348 1.00 0.00 C ATOM 477 CD LYS A 30 0.480 -2.462 -4.733 1.00 0.00 C ATOM 478 CE LYS A 30 1.133 -1.525 -5.757 1.00 0.00 C ATOM 479 NZ LYS A 30 0.380 -1.499 -7.024 1.00 0.00 N ATOM 0 H LYS A 30 3.055 -0.789 -2.066 1.00 0.00 H new ATOM 0 HA LYS A 30 2.443 -3.402 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.199 -2.184 -3.967 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.658 -3.841 -3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.563 -2.968 -2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.095 -1.338 -3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.543 -3.489 -5.093 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.579 -2.219 -4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.189 -0.517 -5.345 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.156 -1.849 -5.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.849 -0.856 -7.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.348 -2.457 -7.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.589 -1.166 -6.845 1.00 0.00 H new ATOM 493 N LYS A 31 5.582 -3.035 -2.296 1.00 0.00 N ATOM 494 CA LYS A 31 6.907 -3.633 -2.211 1.00 0.00 C ATOM 495 C LYS A 31 7.331 -3.872 -0.757 1.00 0.00 C ATOM 496 O LYS A 31 7.883 -4.924 -0.447 1.00 0.00 O ATOM 497 CB LYS A 31 7.950 -2.739 -2.886 1.00 0.00 C ATOM 498 CG LYS A 31 7.893 -2.686 -4.418 1.00 0.00 C ATOM 499 CD LYS A 31 9.310 -2.526 -4.993 1.00 0.00 C ATOM 500 CE LYS A 31 10.043 -1.279 -4.472 1.00 0.00 C ATOM 501 NZ LYS A 31 11.492 -1.357 -4.732 1.00 0.00 N ATOM 0 H LYS A 31 5.574 -2.111 -2.727 1.00 0.00 H new ATOM 0 HA LYS A 31 6.852 -4.593 -2.725 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.835 -1.725 -2.502 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.941 -3.082 -2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.436 -3.597 -4.805 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.266 -1.854 -4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.896 -3.412 -4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.249 -2.475 -6.080 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.634 -0.389 -4.950 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.869 -1.174 -3.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.929 -0.433 -4.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.918 -2.076 -4.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.653 -1.618 -5.726 1.00 0.00 H new ATOM 515 N GLU A 32 7.109 -2.884 0.119 1.00 0.00 N ATOM 516 CA GLU A 32 7.576 -2.878 1.501 1.00 0.00 C ATOM 517 C GLU A 32 7.006 -4.054 2.292 1.00 0.00 C ATOM 518 O GLU A 32 7.744 -4.689 3.042 1.00 0.00 O ATOM 519 CB GLU A 32 7.196 -1.546 2.172 1.00 0.00 C ATOM 520 CG GLU A 32 8.191 -0.419 1.871 1.00 0.00 C ATOM 521 CD GLU A 32 9.417 -0.470 2.778 1.00 0.00 C ATOM 522 OE1 GLU A 32 9.468 0.267 3.759 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.396 -1.347 2.421 1.00 0.00 O ATOM 0 H GLU A 32 6.584 -2.045 -0.127 1.00 0.00 H new ATOM 0 HA GLU A 32 8.661 -2.984 1.494 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.203 -1.246 1.836 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.137 -1.693 3.250 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.509 -0.486 0.831 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.693 0.543 1.991 1.00 0.00 H new ATOM 531 N LYS A 33 5.710 -4.356 2.118 1.00 0.00 N ATOM 532 CA LYS A 33 5.089 -5.527 2.731 1.00 0.00 C ATOM 533 C LYS A 33 5.815 -6.814 2.319 1.00 0.00 C ATOM 534 O LYS A 33 5.878 -7.758 3.103 1.00 0.00 O ATOM 535 CB LYS A 33 3.589 -5.595 2.394 1.00 0.00 C ATOM 536 CG LYS A 33 2.725 -4.832 3.407 1.00 0.00 C ATOM 537 CD LYS A 33 2.854 -3.312 3.271 1.00 0.00 C ATOM 538 CE LYS A 33 2.103 -2.606 4.398 1.00 0.00 C ATOM 539 NZ LYS A 33 2.168 -1.143 4.245 1.00 0.00 N ATOM 0 H LYS A 33 5.072 -3.796 1.552 1.00 0.00 H new ATOM 0 HA LYS A 33 5.180 -5.430 3.813 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.424 -5.184 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.273 -6.638 2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.681 -5.117 3.275 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.011 -5.127 4.417 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.906 -3.027 3.294 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.458 -2.993 2.307 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.062 -2.928 4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.530 -2.893 5.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.664 -0.689 5.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.162 -0.838 4.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.724 -0.868 3.346 1.00 0.00 H new ATOM 553 N GLY A 34 6.388 -6.834 1.110 1.00 0.00 N ATOM 554 CA GLY A 34 7.289 -7.874 0.654 1.00 0.00 C ATOM 555 C GLY A 34 8.649 -7.703 1.331 1.00 0.00 C ATOM 556 O GLY A 34 8.886 -8.266 2.398 1.00 0.00 O ATOM 0 H GLY A 34 6.228 -6.107 0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.876 -8.856 0.887 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.401 -7.824 -0.429 1.00 0.00 H new ATOM 560 N LEU A 35 9.551 -6.958 0.681 1.00 0.00 N ATOM 561 CA LEU A 35 10.932 -6.760 1.112 1.00 0.00 C ATOM 562 C LEU A 35 11.579 -5.601 0.335 1.00 0.00 C ATOM 563 O LEU A 35 12.767 -5.650 0.021 1.00 0.00 O ATOM 564 CB LEU A 35 11.734 -8.064 0.942 1.00 0.00 C ATOM 565 CG LEU A 35 11.793 -8.562 -0.517 1.00 0.00 C ATOM 566 CD1 LEU A 35 13.185 -9.129 -0.817 1.00 0.00 C ATOM 567 CD2 LEU A 35 10.748 -9.650 -0.796 1.00 0.00 C ATOM 0 H LEU A 35 9.330 -6.464 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 35 10.937 -6.495 2.169 1.00 0.00 H new ATOM 0 HB2 LEU A 35 12.749 -7.907 1.306 1.00 0.00 H new ATOM 0 HB3 LEU A 35 11.288 -8.840 1.565 1.00 0.00 H new ATOM 0 HG LEU A 35 11.580 -7.707 -1.159 1.00 0.00 H new ATOM 0 HD11 LEU A 35 13.221 -9.479 -1.849 1.00 0.00 H new ATOM 0 HD12 LEU A 35 13.934 -8.351 -0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 35 13.392 -9.961 -0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.826 -9.971 -1.835 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.925 -10.501 -0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.750 -9.252 -0.613 1.00 0.00 H new ATOM 579 N PHE A 36 10.784 -4.571 0.017 1.00 0.00 N ATOM 580 CA PHE A 36 11.121 -3.483 -0.887 1.00 0.00 C ATOM 581 C PHE A 36 11.412 -4.037 -2.292 1.00 0.00 C ATOM 582 O PHE A 36 12.242 -3.434 -3.008 1.00 0.00 O ATOM 583 CB PHE A 36 12.260 -2.630 -0.313 1.00 0.00 C ATOM 584 CG PHE A 36 12.439 -1.287 -1.003 1.00 0.00 C ATOM 585 CD1 PHE A 36 11.421 -0.317 -0.928 1.00 0.00 C ATOM 586 CD2 PHE A 36 13.610 -1.011 -1.735 1.00 0.00 C ATOM 587 CE1 PHE A 36 11.554 0.903 -1.612 1.00 0.00 C ATOM 588 CE2 PHE A 36 13.746 0.213 -2.414 1.00 0.00 C ATOM 589 CZ PHE A 36 12.715 1.168 -2.357 1.00 0.00 C ATOM 590 OXT PHE A 36 10.766 -5.046 -2.650 1.00 0.00 O ATOM 0 H PHE A 36 9.846 -4.477 0.406 1.00 0.00 H new ATOM 0 HA PHE A 36 10.269 -2.810 -0.987 1.00 0.00 H new ATOM 0 HB2 PHE A 36 12.073 -2.459 0.747 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.192 -3.191 -0.386 1.00 0.00 H new ATOM 0 HD1 PHE A 36 10.535 -0.512 -0.342 1.00 0.00 H new ATOM 0 HD2 PHE A 36 14.405 -1.741 -1.775 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.763 1.637 -1.565 1.00 0.00 H new ATOM 0 HE2 PHE A 36 14.643 0.420 -2.980 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.816 2.104 -2.886 1.00 0.00 H new TER 600 PHE A 36