USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 129 hydrogens (16 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 NoAdj-H: A 10 TYS HN2 : A 10 TYS N : A 9 ILE C :(H bumps) USER MOD NoAdj-H: A 14 TYS HN2 : A 14 TYS N : A 13 ASN C :(H bumps) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYS O3 : rot 180:sc= -0.0315 USER MOD Single : A 13 ASN : amide:sc= -0.242 K(o=-0.24,f=-2.6!) USER MOD Single : A 14 TYS O3 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -41:sc= 0.0289 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 7 -7.742 -7.237 4.640 1.00 0.00 N ATOM 2 CA SER A 7 -8.025 -5.872 5.049 1.00 0.00 C ATOM 3 C SER A 7 -8.381 -4.976 3.864 1.00 0.00 C ATOM 4 O SER A 7 -8.088 -5.299 2.713 1.00 0.00 O ATOM 5 CB SER A 7 -6.791 -5.334 5.760 1.00 0.00 C ATOM 6 OG SER A 7 -7.090 -4.955 7.092 1.00 0.00 O ATOM 0 HA SER A 7 -8.891 -5.872 5.711 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.010 -6.094 5.762 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.399 -4.476 5.214 1.00 0.00 H new ATOM 0 HG SER A 7 -6.279 -4.615 7.525 1.00 0.00 H new ATOM 12 N PRO A 8 -9.006 -3.824 4.145 1.00 0.00 N ATOM 13 CA PRO A 8 -9.398 -2.847 3.146 1.00 0.00 C ATOM 14 C PRO A 8 -8.269 -1.854 2.927 1.00 0.00 C ATOM 15 O PRO A 8 -7.131 -2.246 2.671 1.00 0.00 O ATOM 16 CB PRO A 8 -10.632 -2.180 3.794 1.00 0.00 C ATOM 17 CG PRO A 8 -10.703 -2.705 5.198 1.00 0.00 C ATOM 18 CD PRO A 8 -9.375 -3.342 5.472 1.00 0.00 C ATOM 0 HA PRO A 8 -9.617 -3.267 2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.535 -1.094 3.789 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.540 -2.422 3.242 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.902 -1.900 5.905 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.511 -3.429 5.303 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.651 -2.629 5.866 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.450 -4.153 6.197 1.00 0.00 H new ATOM 26 N ILE A 9 -8.574 -0.577 3.061 1.00 0.00 N ATOM 27 CA ILE A 9 -7.570 0.467 2.913 1.00 0.00 C ATOM 28 C ILE A 9 -6.368 0.225 3.822 1.00 0.00 C ATOM 29 O ILE A 9 -5.364 0.931 3.735 1.00 0.00 O ATOM 30 CB ILE A 9 -8.121 1.889 3.197 1.00 0.00 C ATOM 31 CG1 ILE A 9 -9.459 1.850 3.945 1.00 0.00 C ATOM 32 CG2 ILE A 9 -8.268 2.668 1.900 1.00 0.00 C ATOM 33 CD1 ILE A 9 -9.407 1.092 5.255 1.00 0.00 C ATOM 0 H ILE A 9 -9.511 -0.234 3.273 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.265 0.418 1.868 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.400 2.393 3.841 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.785 2.872 4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -10.211 1.393 3.302 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.656 3.664 2.116 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.296 2.754 1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.958 2.145 1.238 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.391 1.109 5.724 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.113 0.060 5.067 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.680 1.561 5.918 1.00 0.00 H new HETATM 45 N TYS A 10 -6.463 -0.776 4.686 1.00 0.00 N HETATM 46 CA TYS A 10 -5.368 -1.098 5.583 1.00 0.00 C HETATM 47 CB TYS A 10 -5.893 -1.696 6.889 1.00 0.00 C HETATM 48 CG TYS A 10 -6.533 -0.696 7.806 1.00 0.00 C HETATM 49 CD1 TYS A 10 -6.478 -0.886 9.170 1.00 0.00 C HETATM 50 CD2 TYS A 10 -7.183 0.429 7.321 1.00 0.00 C HETATM 51 CE1 TYS A 10 -7.048 0.009 10.034 1.00 0.00 C HETATM 52 CE2 TYS A 10 -7.760 1.336 8.180 1.00 0.00 C HETATM 53 CZ TYS A 10 -7.693 1.125 9.541 1.00 0.00 C HETATM 54 OH TYS A 10 -8.436 1.913 10.390 1.00 0.00 O HETATM 55 S TYS A 10 -9.896 1.534 10.644 1.00 0.00 S HETATM 56 O1 TYS A 10 -10.157 0.097 10.860 1.00 0.00 O HETATM 57 O2 TYS A 10 -10.423 2.413 11.725 1.00 0.00 O HETATM 58 O3 TYS A 10 -10.506 1.990 9.338 1.00 0.00 O HETATM 59 C TYS A 10 -4.414 -2.055 4.897 1.00 0.00 C HETATM 60 O TYS A 10 -3.198 -1.977 5.075 1.00 0.00 O HETATM 0 HO3 TYS A 10 -11.469 1.809 9.346 1.00 0.00 H new HETATM 0 HE2 TYS A 10 -8.267 2.217 7.787 1.00 0.00 H new HETATM 0 HE1 TYS A 10 -6.993 -0.159 11.110 1.00 0.00 H new HETATM 0 HD2 TYS A 10 -7.238 0.597 6.245 1.00 0.00 H new HETATM 0 HD1 TYS A 10 -5.971 -1.765 9.568 1.00 0.00 H new HETATM 0 HB3 TYS A 10 -6.619 -2.474 6.654 1.00 0.00 H new HETATM 0 HB2 TYS A 10 -5.068 -2.178 7.413 1.00 0.00 H new HETATM 0 HA TYS A 10 -4.832 -0.182 5.831 1.00 0.00 H new HETATM 0 H TYS A 10 -7.426 -0.958 4.970 1.00 0.00 H new ATOM 69 N ASP A 11 -4.974 -2.941 4.088 1.00 0.00 N ATOM 70 CA ASP A 11 -4.175 -3.892 3.345 1.00 0.00 C ATOM 71 C ASP A 11 -3.726 -3.281 2.023 1.00 0.00 C ATOM 72 O ASP A 11 -3.007 -3.917 1.254 1.00 0.00 O ATOM 73 CB ASP A 11 -4.959 -5.180 3.087 1.00 0.00 C ATOM 74 CG ASP A 11 -4.429 -6.348 3.895 1.00 0.00 C ATOM 75 OD1 ASP A 11 -3.916 -6.116 5.010 1.00 0.00 O ATOM 76 OD2 ASP A 11 -4.526 -7.496 3.412 1.00 0.00 O ATOM 0 H ASP A 11 -5.979 -3.018 3.932 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.297 -4.138 3.941 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.009 -5.019 3.331 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.913 -5.424 2.026 1.00 0.00 H new ATOM 81 N ILE A 12 -4.148 -2.039 1.755 1.00 0.00 N ATOM 82 CA ILE A 12 -3.759 -1.380 0.510 1.00 0.00 C ATOM 83 C ILE A 12 -2.300 -0.938 0.544 1.00 0.00 C ATOM 84 O ILE A 12 -1.780 -0.422 -0.441 1.00 0.00 O ATOM 85 CB ILE A 12 -4.648 -0.167 0.172 1.00 0.00 C ATOM 86 CG1 ILE A 12 -4.493 0.931 1.224 1.00 0.00 C ATOM 87 CG2 ILE A 12 -6.101 -0.596 0.043 1.00 0.00 C ATOM 88 CD1 ILE A 12 -3.747 2.148 0.722 1.00 0.00 C ATOM 0 H ILE A 12 -4.744 -1.484 2.369 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.895 -2.127 -0.272 1.00 0.00 H new ATOM 0 HB ILE A 12 -4.325 0.241 -0.786 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.482 1.237 1.567 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.968 0.524 2.088 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.717 0.271 -0.196 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.193 -1.336 -0.752 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.437 -1.031 0.984 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.675 2.886 1.521 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.746 1.856 0.406 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.283 2.580 -0.123 1.00 0.00 H new ATOM 100 N ASN A 13 -1.634 -1.164 1.673 1.00 0.00 N ATOM 101 CA ASN A 13 -0.229 -0.805 1.815 1.00 0.00 C ATOM 102 C ASN A 13 0.664 -1.801 1.101 1.00 0.00 C ATOM 103 O ASN A 13 1.849 -1.906 1.406 1.00 0.00 O ATOM 104 CB ASN A 13 0.150 -0.729 3.293 1.00 0.00 C ATOM 105 CG ASN A 13 1.036 0.460 3.604 1.00 0.00 C ATOM 106 OD1 ASN A 13 1.132 1.400 2.816 1.00 0.00 O ATOM 107 ND2 ASN A 13 1.691 0.424 4.759 1.00 0.00 N ATOM 0 H ASN A 13 -2.046 -1.594 2.501 1.00 0.00 H new ATOM 0 HA ASN A 13 -0.083 0.173 1.357 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.757 -0.670 3.895 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.664 -1.646 3.581 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.303 1.196 5.022 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.582 -0.376 5.383 1.00 0.00 H new HETATM 114 N TYS A 14 0.100 -2.524 0.141 1.00 0.00 N HETATM 115 CA TYS A 14 0.871 -3.494 -0.607 1.00 0.00 C HETATM 116 CB TYS A 14 -0.010 -4.275 -1.587 1.00 0.00 C HETATM 117 CG TYS A 14 -0.963 -3.424 -2.384 1.00 0.00 C HETATM 118 CD1 TYS A 14 -0.840 -2.045 -2.430 1.00 0.00 C HETATM 119 CD2 TYS A 14 -1.994 -4.015 -3.089 1.00 0.00 C HETATM 120 CE1 TYS A 14 -1.722 -1.277 -3.160 1.00 0.00 C HETATM 121 CE2 TYS A 14 -2.880 -3.261 -3.820 1.00 0.00 C HETATM 122 CZ TYS A 14 -2.744 -1.890 -3.854 1.00 0.00 C HETATM 123 OH TYS A 14 -3.591 -1.136 -4.633 1.00 0.00 O HETATM 124 S TYS A 14 -3.071 -0.603 -5.968 1.00 0.00 S HETATM 125 O1 TYS A 14 -2.845 -1.617 -7.018 1.00 0.00 O HETATM 126 O2 TYS A 14 -1.886 0.258 -5.695 1.00 0.00 O HETATM 127 O3 TYS A 14 -4.221 0.301 -6.346 1.00 0.00 O HETATM 128 C TYS A 14 2.041 -2.845 -1.333 1.00 0.00 C HETATM 129 O TYS A 14 2.931 -3.539 -1.823 1.00 0.00 O HETATM 0 HO3 TYS A 14 -4.031 0.730 -7.207 1.00 0.00 H new HETATM 0 HE2 TYS A 14 -3.687 -3.745 -4.370 1.00 0.00 H new HETATM 0 HE1 TYS A 14 -1.612 -0.193 -3.188 1.00 0.00 H new HETATM 0 HD2 TYS A 14 -2.106 -5.099 -3.065 1.00 0.00 H new HETATM 0 HD1 TYS A 14 -0.033 -1.560 -1.881 1.00 0.00 H new HETATM 0 HB3 TYS A 14 0.633 -4.822 -2.277 1.00 0.00 H new HETATM 0 HB2 TYS A 14 -0.583 -5.016 -1.030 1.00 0.00 H new HETATM 0 HA TYS A 14 1.280 -4.201 0.115 1.00 0.00 H new HETATM 0 H TYS A 14 -0.903 -2.433 -0.023 1.00 0.00 H new ATOM 138 N TYR A 15 2.075 -1.517 -1.353 1.00 0.00 N ATOM 139 CA TYR A 15 3.191 -0.812 -1.967 1.00 0.00 C ATOM 140 C TYR A 15 4.462 -1.341 -1.322 1.00 0.00 C ATOM 141 O TYR A 15 5.503 -1.488 -1.960 1.00 0.00 O ATOM 142 CB TYR A 15 3.083 0.698 -1.738 1.00 0.00 C ATOM 143 CG TYR A 15 1.763 1.306 -2.162 1.00 0.00 C ATOM 144 CD1 TYR A 15 0.592 1.055 -1.452 1.00 0.00 C ATOM 145 CD2 TYR A 15 1.692 2.146 -3.266 1.00 0.00 C ATOM 146 CE1 TYR A 15 -0.608 1.626 -1.836 1.00 0.00 C ATOM 147 CE2 TYR A 15 0.497 2.720 -3.652 1.00 0.00 C ATOM 148 CZ TYR A 15 -0.649 2.458 -2.934 1.00 0.00 C ATOM 149 OH TYR A 15 -1.842 3.029 -3.316 1.00 0.00 O ATOM 0 H TYR A 15 1.353 -0.915 -0.957 1.00 0.00 H new ATOM 0 HA TYR A 15 3.192 -0.979 -3.044 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.240 0.904 -0.679 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.888 1.193 -2.281 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.621 0.406 -0.590 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.588 2.354 -3.833 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.509 1.421 -1.278 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.461 3.371 -4.513 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.698 3.589 -4.107 1.00 0.00 H new ATOM 159 N THR A 16 4.320 -1.655 -0.037 1.00 0.00 N ATOM 160 CA THR A 16 5.385 -2.213 0.769 1.00 0.00 C ATOM 161 C THR A 16 5.380 -3.731 0.645 1.00 0.00 C ATOM 162 O THR A 16 6.427 -4.378 0.676 1.00 0.00 O ATOM 163 CB THR A 16 5.175 -1.802 2.227 1.00 0.00 C ATOM 164 OG1 THR A 16 6.385 -1.881 2.958 1.00 0.00 O ATOM 165 CG2 THR A 16 4.139 -2.641 2.950 1.00 0.00 C ATOM 0 H THR A 16 3.447 -1.524 0.474 1.00 0.00 H new ATOM 0 HA THR A 16 6.348 -1.837 0.423 1.00 0.00 H new ATOM 0 HB THR A 16 4.814 -0.775 2.181 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.224 -1.612 3.887 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.043 -2.293 3.979 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.178 -2.548 2.444 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.451 -3.685 2.948 1.00 0.00 H new ATOM 173 N SER A 17 4.177 -4.294 0.518 1.00 0.00 N ATOM 174 CA SER A 17 4.022 -5.741 0.402 1.00 0.00 C ATOM 175 C SER A 17 4.460 -6.251 -0.968 1.00 0.00 C ATOM 176 O SER A 17 4.542 -7.458 -1.189 1.00 0.00 O ATOM 177 CB SER A 17 2.573 -6.149 0.673 1.00 0.00 C ATOM 178 OG SER A 17 2.490 -7.508 1.064 1.00 0.00 O ATOM 0 H SER A 17 3.301 -3.771 0.493 1.00 0.00 H new ATOM 0 HA SER A 17 4.669 -6.197 1.151 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.154 -5.516 1.455 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.973 -5.988 -0.223 1.00 0.00 H new ATOM 0 HG SER A 17 3.099 -8.044 0.515 1.00 0.00 H new ATOM 184 N GLU A 18 4.751 -5.334 -1.882 1.00 0.00 N ATOM 185 CA GLU A 18 5.191 -5.712 -3.218 1.00 0.00 C ATOM 186 C GLU A 18 6.694 -5.982 -3.219 1.00 0.00 C ATOM 187 O GLU A 18 7.134 -7.071 -3.586 1.00 0.00 O ATOM 188 CB GLU A 18 4.839 -4.623 -4.236 1.00 0.00 C ATOM 189 CG GLU A 18 3.980 -5.119 -5.388 1.00 0.00 C ATOM 190 CD GLU A 18 2.496 -5.030 -5.089 1.00 0.00 C ATOM 191 OE1 GLU A 18 1.899 -3.969 -5.366 1.00 0.00 O ATOM 192 OE2 GLU A 18 1.932 -6.020 -4.579 1.00 0.00 O ATOM 0 H GLU A 18 4.691 -4.328 -1.724 1.00 0.00 H new ATOM 0 HA GLU A 18 4.671 -6.625 -3.508 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.315 -3.816 -3.725 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.761 -4.201 -4.637 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.203 -4.534 -6.281 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.240 -6.154 -5.611 1.00 0.00 H new ATOM 199 N PRO A 19 7.506 -4.991 -2.805 1.00 0.00 N ATOM 200 CA PRO A 19 8.966 -5.121 -2.755 1.00 0.00 C ATOM 201 C PRO A 19 9.448 -6.101 -1.682 1.00 0.00 C ATOM 202 O PRO A 19 10.427 -5.830 -0.986 1.00 0.00 O ATOM 203 CB PRO A 19 9.450 -3.704 -2.412 1.00 0.00 C ATOM 204 CG PRO A 19 8.281 -2.821 -2.670 1.00 0.00 C ATOM 205 CD PRO A 19 7.079 -3.660 -2.367 1.00 0.00 C ATOM 0 HA PRO A 19 9.352 -5.513 -3.696 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.772 -3.638 -1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.303 -3.419 -3.028 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.311 -1.934 -2.038 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.269 -2.476 -3.704 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.828 -3.642 -1.306 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.197 -3.317 -2.909 1.00 0.00 H new ATOM 213 N ALA A 20 8.768 -7.237 -1.549 1.00 0.00 N ATOM 214 CA ALA A 20 9.149 -8.239 -0.559 1.00 0.00 C ATOM 215 C ALA A 20 10.600 -8.661 -0.738 1.00 0.00 C ATOM 216 O ALA A 20 11.262 -9.084 0.211 1.00 0.00 O ATOM 217 CB ALA A 20 8.227 -9.445 -0.643 1.00 0.00 C ATOM 0 H ALA A 20 7.954 -7.485 -2.112 1.00 0.00 H new ATOM 0 HA ALA A 20 9.049 -7.793 0.430 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.525 -10.183 0.102 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.200 -9.132 -0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.294 -9.886 -1.638 1.00 0.00 H new ATOM 223 N GLN A 21 11.086 -8.530 -1.960 1.00 0.00 N ATOM 224 CA GLN A 21 12.463 -8.881 -2.285 1.00 0.00 C ATOM 225 C GLN A 21 13.390 -7.698 -2.031 1.00 0.00 C ATOM 226 O GLN A 21 14.558 -7.874 -1.683 1.00 0.00 O ATOM 227 CB GLN A 21 12.568 -9.327 -3.745 1.00 0.00 C ATOM 228 CG GLN A 21 11.708 -10.536 -4.076 1.00 0.00 C ATOM 229 CD GLN A 21 12.219 -11.302 -5.280 1.00 0.00 C ATOM 230 OE1 GLN A 21 12.765 -12.397 -5.148 1.00 0.00 O ATOM 231 NE2 GLN A 21 12.043 -10.728 -6.464 1.00 0.00 N ATOM 0 H GLN A 21 10.545 -8.181 -2.751 1.00 0.00 H new ATOM 0 HA GLN A 21 12.768 -9.707 -1.642 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.279 -8.498 -4.391 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.609 -9.559 -3.971 1.00 0.00 H new ATOM 0 HG2 GLN A 21 11.676 -11.202 -3.213 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.685 -10.209 -4.265 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.585 -9.819 -6.527 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.366 -11.196 -7.311 1.00 0.00 H new ATOM 238 N LYS A 22 12.859 -6.492 -2.210 1.00 0.00 N ATOM 239 CA LYS A 22 13.633 -5.274 -2.001 1.00 0.00 C ATOM 240 C LYS A 22 14.074 -5.153 -0.546 1.00 0.00 C ATOM 241 O LYS A 22 15.249 -4.919 -0.260 1.00 0.00 O ATOM 242 CB LYS A 22 12.809 -4.049 -2.400 1.00 0.00 C ATOM 243 CG LYS A 22 13.646 -2.797 -2.613 1.00 0.00 C ATOM 244 CD LYS A 22 13.951 -2.576 -4.085 1.00 0.00 C ATOM 245 CE LYS A 22 14.980 -1.473 -4.281 1.00 0.00 C ATOM 246 NZ LYS A 22 14.622 -0.573 -5.413 1.00 0.00 N ATOM 0 H LYS A 22 11.894 -6.333 -2.500 1.00 0.00 H new ATOM 0 HA LYS A 22 14.523 -5.325 -2.628 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.263 -4.271 -3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.067 -3.853 -1.626 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.116 -1.931 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.579 -2.882 -2.056 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.321 -3.502 -4.524 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.033 -2.317 -4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.064 -0.888 -3.365 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.958 -1.918 -4.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.348 0.165 -5.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.567 -1.126 -6.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.701 -0.128 -5.225 1.00 0.00 H new ATOM 260 N ILE A 23 13.124 -5.313 0.369 1.00 0.00 N ATOM 261 CA ILE A 23 13.412 -5.221 1.795 1.00 0.00 C ATOM 262 C ILE A 23 13.269 -6.581 2.473 1.00 0.00 C ATOM 263 O ILE A 23 12.456 -6.753 3.382 1.00 0.00 O ATOM 264 CB ILE A 23 12.482 -4.208 2.492 1.00 0.00 C ATOM 265 CG1 ILE A 23 12.424 -2.900 1.697 1.00 0.00 C ATOM 266 CG2 ILE A 23 12.953 -3.950 3.917 1.00 0.00 C ATOM 267 CD1 ILE A 23 11.021 -2.499 1.297 1.00 0.00 C ATOM 0 H ILE A 23 12.147 -5.507 0.148 1.00 0.00 H new ATOM 0 HA ILE A 23 14.443 -4.879 1.889 1.00 0.00 H new ATOM 0 HB ILE A 23 11.477 -4.629 2.533 1.00 0.00 H new ATOM 0 HG12 ILE A 23 12.866 -2.102 2.293 1.00 0.00 H new ATOM 0 HG13 ILE A 23 13.034 -3.002 0.800 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.287 -3.233 4.396 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.944 -4.885 4.478 1.00 0.00 H new ATOM 0 HG23 ILE A 23 13.966 -3.548 3.898 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.055 -1.564 0.737 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.583 -3.279 0.674 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.412 -2.364 2.191 1.00 0.00 H new TER 279 ILE A 23