USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 182 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 Single : B 3 MET CE :methyl -151:sc= -0.236 (180deg=-0.89) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0401 USER MOD Single : B 8 SER OG : rot 83:sc= 1.3 USER MOD Single : B 14 THR OG1 : rot 59:sc= 1.28 USER MOD Single : B 21 SER OG : rot 88:sc= 1.2 USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N MET B 3 -0.673 -15.817 -0.594 1.00 0.59 N ATOM 41 CA MET B 3 -0.987 -14.428 -0.244 1.00 0.63 C ATOM 42 C MET B 3 0.039 -13.439 -0.819 1.00 0.51 C ATOM 43 O MET B 3 0.054 -12.266 -0.442 1.00 0.51 O ATOM 44 CB MET B 3 -1.052 -14.271 1.275 1.00 0.84 C ATOM 45 CG MET B 3 0.220 -14.710 1.982 1.00 0.92 C ATOM 46 SD MET B 3 0.227 -14.288 3.734 1.00 1.22 S ATOM 47 CE MET B 3 0.186 -12.498 3.648 1.00 1.29 C ATOM 0 HA MET B 3 -1.957 -14.196 -0.684 1.00 0.63 H new ATOM 0 HB2 MET B 3 -1.251 -13.227 1.517 1.00 0.84 H new ATOM 0 HB3 MET B 3 -1.891 -14.853 1.657 1.00 0.84 H new ATOM 0 HG2 MET B 3 0.338 -15.788 1.872 1.00 0.92 H new ATOM 0 HG3 MET B 3 1.078 -14.245 1.498 1.00 0.92 H new ATOM 0 HE1 MET B 3 0.683 -12.080 4.523 1.00 1.29 H new ATOM 0 HE2 MET B 3 0.699 -12.165 2.746 1.00 1.29 H new ATOM 0 HE3 MET B 3 -0.849 -12.159 3.622 1.00 1.29 H new ATOM 57 N THR B 4 0.888 -13.918 -1.728 1.00 0.49 N ATOM 58 CA THR B 4 1.916 -13.078 -2.356 1.00 0.46 C ATOM 59 C THR B 4 1.303 -11.870 -3.074 1.00 0.37 C ATOM 60 O THR B 4 1.851 -10.769 -3.035 1.00 0.38 O ATOM 61 CB THR B 4 2.785 -13.881 -3.355 1.00 0.53 C ATOM 62 OG1 THR B 4 3.733 -13.016 -3.991 1.00 0.60 O ATOM 63 CG2 THR B 4 1.932 -14.567 -4.414 1.00 0.57 C ATOM 0 H THR B 4 0.886 -14.886 -2.049 1.00 0.49 H new ATOM 0 HA THR B 4 2.552 -12.721 -1.546 1.00 0.46 H new ATOM 0 HB THR B 4 3.311 -14.650 -2.789 1.00 0.53 H new ATOM 0 HG1 THR B 4 4.278 -13.534 -4.619 1.00 0.60 H new ATOM 0 HG21 THR B 4 2.576 -15.121 -5.097 1.00 0.57 H new ATOM 0 HG22 THR B 4 1.237 -15.255 -3.932 1.00 0.57 H new ATOM 0 HG23 THR B 4 1.371 -13.817 -4.972 1.00 0.57 H new ATOM 71 N LEU B 5 0.155 -12.076 -3.713 1.00 0.38 N ATOM 72 CA LEU B 5 -0.533 -10.996 -4.419 1.00 0.41 C ATOM 73 C LEU B 5 -1.098 -9.973 -3.431 1.00 0.36 C ATOM 74 O LEU B 5 -1.010 -8.764 -3.646 1.00 0.37 O ATOM 75 CB LEU B 5 -1.662 -11.562 -5.285 1.00 0.56 C ATOM 76 CG LEU B 5 -1.225 -12.558 -6.362 1.00 0.66 C ATOM 77 CD1 LEU B 5 -2.435 -13.107 -7.101 1.00 0.81 C ATOM 78 CD2 LEU B 5 -0.259 -11.901 -7.337 1.00 0.76 C ATOM 0 H LEU B 5 -0.319 -12.978 -3.757 1.00 0.38 H new ATOM 0 HA LEU B 5 0.192 -10.495 -5.061 1.00 0.41 H new ATOM 0 HB2 LEU B 5 -2.387 -12.051 -4.634 1.00 0.56 H new ATOM 0 HB3 LEU B 5 -2.177 -10.732 -5.769 1.00 0.56 H new ATOM 0 HG LEU B 5 -0.712 -13.387 -5.875 1.00 0.66 H new ATOM 0 HD11 LEU B 5 -2.106 -13.814 -7.863 1.00 0.81 H new ATOM 0 HD12 LEU B 5 -3.093 -13.614 -6.395 1.00 0.81 H new ATOM 0 HD13 LEU B 5 -2.975 -12.287 -7.575 1.00 0.81 H new ATOM 0 HD21 LEU B 5 0.041 -12.624 -8.095 1.00 0.76 H new ATOM 0 HD22 LEU B 5 -0.747 -11.053 -7.817 1.00 0.76 H new ATOM 0 HD23 LEU B 5 0.623 -11.554 -6.798 1.00 0.76 H new ATOM 90 N CYS B 6 -1.681 -10.472 -2.345 1.00 0.38 N ATOM 91 CA CYS B 6 -2.269 -9.616 -1.319 1.00 0.43 C ATOM 92 C CYS B 6 -1.231 -8.760 -0.615 1.00 0.37 C ATOM 93 O CYS B 6 -1.414 -7.560 -0.485 1.00 0.39 O ATOM 94 CB CYS B 6 -2.941 -10.445 -0.266 1.00 0.53 C ATOM 95 SG CYS B 6 -4.088 -11.694 -0.897 1.00 0.66 S ATOM 0 H CYS B 6 -1.759 -11.471 -2.152 1.00 0.38 H new ATOM 0 HA CYS B 6 -2.981 -8.973 -1.836 1.00 0.43 H new ATOM 0 HB2 CYS B 6 -2.175 -10.943 0.327 1.00 0.53 H new ATOM 0 HB3 CYS B 6 -3.484 -9.781 0.407 1.00 0.53 H new ATOM 0 HG CYS B 6 -4.606 -12.350 0.099 1.00 0.66 H new ATOM 101 N ILE B 7 -0.143 -9.377 -0.146 1.00 0.35 N ATOM 102 CA ILE B 7 0.904 -8.616 0.538 1.00 0.36 C ATOM 103 C ILE B 7 1.450 -7.575 -0.410 1.00 0.31 C ATOM 104 O ILE B 7 1.674 -6.433 -0.021 1.00 0.35 O ATOM 105 CB ILE B 7 2.036 -9.514 1.104 1.00 0.45 C ATOM 106 CG1 ILE B 7 3.067 -8.663 1.854 1.00 0.55 C ATOM 107 CG2 ILE B 7 2.709 -10.320 0.001 1.00 0.49 C ATOM 108 CD1 ILE B 7 4.158 -9.473 2.525 1.00 0.67 C ATOM 0 H ILE B 7 0.034 -10.378 -0.225 1.00 0.35 H new ATOM 0 HA ILE B 7 0.458 -8.130 1.405 1.00 0.36 H new ATOM 0 HB ILE B 7 1.587 -10.219 1.803 1.00 0.45 H new ATOM 0 HG12 ILE B 7 3.525 -7.964 1.154 1.00 0.55 H new ATOM 0 HG13 ILE B 7 2.553 -8.068 2.609 1.00 0.55 H new ATOM 0 HG21 ILE B 7 3.497 -10.938 0.431 1.00 0.49 H new ATOM 0 HG22 ILE B 7 1.971 -10.959 -0.485 1.00 0.49 H new ATOM 0 HG23 ILE B 7 3.141 -9.641 -0.734 1.00 0.49 H new ATOM 0 HD11 ILE B 7 4.849 -8.801 3.035 1.00 0.67 H new ATOM 0 HD12 ILE B 7 3.712 -10.154 3.250 1.00 0.67 H new ATOM 0 HD13 ILE B 7 4.699 -10.048 1.773 1.00 0.67 H new ATOM 120 N SER B 8 1.573 -7.949 -1.678 1.00 0.29 N ATOM 121 CA SER B 8 2.005 -7.017 -2.698 1.00 0.31 C ATOM 122 C SER B 8 0.992 -5.882 -2.799 1.00 0.32 C ATOM 123 O SER B 8 1.332 -4.763 -3.167 1.00 0.36 O ATOM 124 CB SER B 8 2.156 -7.708 -4.056 1.00 0.36 C ATOM 125 OG SER B 8 3.155 -8.714 -4.011 1.00 0.41 O ATOM 0 H SER B 8 1.379 -8.891 -2.018 1.00 0.29 H new ATOM 0 HA SER B 8 2.981 -6.621 -2.417 1.00 0.31 H new ATOM 0 HB2 SER B 8 1.204 -8.150 -4.350 1.00 0.36 H new ATOM 0 HB3 SER B 8 2.413 -6.970 -4.816 1.00 0.36 H new ATOM 0 HG SER B 8 2.770 -9.541 -3.653 1.00 0.41 H new ATOM 131 N VAL B 9 -0.265 -6.157 -2.447 1.00 0.33 N ATOM 132 CA VAL B 9 -1.279 -5.134 -2.497 1.00 0.40 C ATOM 133 C VAL B 9 -1.344 -4.332 -1.206 1.00 0.41 C ATOM 134 O VAL B 9 -1.568 -3.125 -1.242 1.00 0.46 O ATOM 135 CB VAL B 9 -2.640 -5.757 -2.849 1.00 0.49 C ATOM 136 CG1 VAL B 9 -3.787 -5.012 -2.203 1.00 0.61 C ATOM 137 CG2 VAL B 9 -2.820 -5.818 -4.358 1.00 0.66 C ATOM 0 H VAL B 9 -0.590 -7.070 -2.130 1.00 0.33 H new ATOM 0 HA VAL B 9 -1.010 -4.428 -3.283 1.00 0.40 H new ATOM 0 HB VAL B 9 -2.650 -6.772 -2.451 1.00 0.49 H new ATOM 0 HG11 VAL B 9 -4.729 -5.486 -2.478 1.00 0.61 H new ATOM 0 HG12 VAL B 9 -3.672 -5.036 -1.119 1.00 0.61 H new ATOM 0 HG13 VAL B 9 -3.788 -3.977 -2.545 1.00 0.61 H new ATOM 0 HG21 VAL B 9 -3.788 -6.261 -4.591 1.00 0.66 H new ATOM 0 HG22 VAL B 9 -2.773 -4.810 -4.771 1.00 0.66 H new ATOM 0 HG23 VAL B 9 -2.028 -6.426 -4.795 1.00 0.66 H new ATOM 147 N LEU B 10 -1.097 -4.972 -0.073 1.00 0.40 N ATOM 148 CA LEU B 10 -1.103 -4.243 1.183 1.00 0.44 C ATOM 149 C LEU B 10 0.090 -3.308 1.185 1.00 0.40 C ATOM 150 O LEU B 10 0.051 -2.212 1.751 1.00 0.43 O ATOM 151 CB LEU B 10 -1.128 -5.174 2.414 1.00 0.50 C ATOM 152 CG LEU B 10 0.067 -6.117 2.612 1.00 0.49 C ATOM 153 CD1 LEU B 10 1.225 -5.407 3.303 1.00 0.57 C ATOM 154 CD2 LEU B 10 -0.360 -7.334 3.419 1.00 0.58 C ATOM 0 H LEU B 10 -0.895 -5.969 0.002 1.00 0.40 H new ATOM 0 HA LEU B 10 -2.023 -3.663 1.261 1.00 0.44 H new ATOM 0 HB2 LEU B 10 -1.217 -4.552 3.305 1.00 0.50 H new ATOM 0 HB3 LEU B 10 -2.031 -5.782 2.358 1.00 0.50 H new ATOM 0 HG LEU B 10 0.411 -6.439 1.629 1.00 0.49 H new ATOM 0 HD11 LEU B 10 2.055 -6.102 3.428 1.00 0.57 H new ATOM 0 HD12 LEU B 10 1.548 -4.562 2.695 1.00 0.57 H new ATOM 0 HD13 LEU B 10 0.901 -5.049 4.280 1.00 0.57 H new ATOM 0 HD21 LEU B 10 0.494 -7.998 3.555 1.00 0.58 H new ATOM 0 HD22 LEU B 10 -0.729 -7.013 4.393 1.00 0.58 H new ATOM 0 HD23 LEU B 10 -1.151 -7.864 2.888 1.00 0.58 H new ATOM 166 N LEU B 11 1.138 -3.718 0.475 1.00 0.36 N ATOM 167 CA LEU B 11 2.301 -2.875 0.355 1.00 0.37 C ATOM 168 C LEU B 11 2.100 -1.884 -0.765 1.00 0.39 C ATOM 169 O LEU B 11 2.543 -0.757 -0.657 1.00 0.43 O ATOM 170 CB LEU B 11 3.601 -3.643 0.179 1.00 0.41 C ATOM 171 CG LEU B 11 3.673 -4.635 -0.981 1.00 0.39 C ATOM 172 CD1 LEU B 11 4.113 -3.944 -2.266 1.00 0.45 C ATOM 173 CD2 LEU B 11 4.634 -5.767 -0.642 1.00 0.47 C ATOM 0 H LEU B 11 1.197 -4.612 -0.013 1.00 0.36 H new ATOM 0 HA LEU B 11 2.405 -2.345 1.302 1.00 0.37 H new ATOM 0 HB2 LEU B 11 4.407 -2.920 0.056 1.00 0.41 H new ATOM 0 HB3 LEU B 11 3.800 -4.187 1.102 1.00 0.41 H new ATOM 0 HG LEU B 11 2.676 -5.046 -1.139 1.00 0.39 H new ATOM 0 HD11 LEU B 11 4.156 -4.673 -3.075 1.00 0.45 H new ATOM 0 HD12 LEU B 11 3.399 -3.161 -2.521 1.00 0.45 H new ATOM 0 HD13 LEU B 11 5.099 -3.503 -2.123 1.00 0.45 H new ATOM 0 HD21 LEU B 11 4.678 -6.469 -1.475 1.00 0.47 H new ATOM 0 HD22 LEU B 11 5.628 -5.358 -0.459 1.00 0.47 H new ATOM 0 HD23 LEU B 11 4.285 -6.286 0.251 1.00 0.47 H new ATOM 185 N ALA B 12 1.395 -2.278 -1.831 1.00 0.39 N ATOM 186 CA ALA B 12 1.127 -1.332 -2.903 1.00 0.45 C ATOM 187 C ALA B 12 0.335 -0.185 -2.309 1.00 0.46 C ATOM 188 O ALA B 12 0.607 0.979 -2.583 1.00 0.51 O ATOM 189 CB ALA B 12 0.373 -1.981 -4.055 1.00 0.50 C ATOM 0 H ALA B 12 1.014 -3.214 -1.968 1.00 0.39 H new ATOM 0 HA ALA B 12 2.066 -0.972 -3.322 1.00 0.45 H new ATOM 0 HB1 ALA B 12 0.193 -1.241 -4.835 1.00 0.50 H new ATOM 0 HB2 ALA B 12 0.966 -2.800 -4.462 1.00 0.50 H new ATOM 0 HB3 ALA B 12 -0.580 -2.367 -3.694 1.00 0.50 H new ATOM 195 N LEU B 13 -0.600 -0.530 -1.427 1.00 0.45 N ATOM 196 CA LEU B 13 -1.378 0.480 -0.729 1.00 0.50 C ATOM 197 C LEU B 13 -0.459 1.293 0.185 1.00 0.47 C ATOM 198 O LEU B 13 -0.474 2.526 0.167 1.00 0.51 O ATOM 199 CB LEU B 13 -2.480 -0.185 0.085 1.00 0.54 C ATOM 200 CG LEU B 13 -3.524 -0.931 -0.741 1.00 0.61 C ATOM 201 CD1 LEU B 13 -4.266 -1.922 0.132 1.00 0.67 C ATOM 202 CD2 LEU B 13 -4.494 0.047 -1.388 1.00 0.74 C ATOM 0 H LEU B 13 -0.833 -1.493 -1.183 1.00 0.45 H new ATOM 0 HA LEU B 13 -1.838 1.149 -1.456 1.00 0.50 H new ATOM 0 HB2 LEU B 13 -2.023 -0.885 0.785 1.00 0.54 H new ATOM 0 HB3 LEU B 13 -2.984 0.577 0.679 1.00 0.54 H new ATOM 0 HG LEU B 13 -3.016 -1.478 -1.535 1.00 0.61 H new ATOM 0 HD11 LEU B 13 -5.009 -2.449 -0.467 1.00 0.67 H new ATOM 0 HD12 LEU B 13 -3.560 -2.640 0.549 1.00 0.67 H new ATOM 0 HD13 LEU B 13 -4.764 -1.391 0.943 1.00 0.67 H new ATOM 0 HD21 LEU B 13 -5.231 -0.504 -1.973 1.00 0.74 H new ATOM 0 HD22 LEU B 13 -5.002 0.622 -0.614 1.00 0.74 H new ATOM 0 HD23 LEU B 13 -3.945 0.725 -2.042 1.00 0.74 H new ATOM 214 N THR B 14 0.362 0.584 0.966 1.00 0.43 N ATOM 215 CA THR B 14 1.302 1.209 1.868 1.00 0.43 C ATOM 216 C THR B 14 2.289 2.115 1.125 1.00 0.42 C ATOM 217 O THR B 14 2.417 3.296 1.447 1.00 0.44 O ATOM 218 CB THR B 14 2.082 0.145 2.646 1.00 0.45 C ATOM 219 OG1 THR B 14 1.191 -0.651 3.441 1.00 0.50 O ATOM 220 CG2 THR B 14 3.097 0.804 3.531 1.00 0.53 C ATOM 0 H THR B 14 0.385 -0.436 0.982 1.00 0.43 H new ATOM 0 HA THR B 14 0.725 1.824 2.558 1.00 0.43 H new ATOM 0 HB THR B 14 2.590 -0.504 1.933 1.00 0.45 H new ATOM 0 HG1 THR B 14 0.527 -1.077 2.860 1.00 0.50 H new ATOM 0 HG21 THR B 14 3.649 0.042 4.082 1.00 0.53 H new ATOM 0 HG22 THR B 14 3.790 1.384 2.921 1.00 0.53 H new ATOM 0 HG23 THR B 14 2.592 1.466 4.234 1.00 0.53 H new ATOM 228 N VAL B 15 2.986 1.590 0.122 1.00 0.44 N ATOM 229 CA VAL B 15 3.908 2.402 -0.616 1.00 0.48 C ATOM 230 C VAL B 15 3.197 3.589 -1.254 1.00 0.50 C ATOM 231 O VAL B 15 3.669 4.721 -1.165 1.00 0.52 O ATOM 232 CB VAL B 15 4.606 1.612 -1.706 1.00 0.53 C ATOM 233 CG1 VAL B 15 5.452 2.569 -2.481 1.00 0.62 C ATOM 234 CG2 VAL B 15 5.440 0.486 -1.118 1.00 0.55 C ATOM 0 H VAL B 15 2.922 0.619 -0.184 1.00 0.44 H new ATOM 0 HA VAL B 15 4.652 2.755 0.097 1.00 0.48 H new ATOM 0 HB VAL B 15 3.874 1.142 -2.362 1.00 0.53 H new ATOM 0 HG11 VAL B 15 5.971 2.034 -3.276 1.00 0.62 H new ATOM 0 HG12 VAL B 15 4.820 3.343 -2.917 1.00 0.62 H new ATOM 0 HG13 VAL B 15 6.183 3.029 -1.816 1.00 0.62 H new ATOM 0 HG21 VAL B 15 5.929 -0.063 -1.923 1.00 0.55 H new ATOM 0 HG22 VAL B 15 6.196 0.902 -0.452 1.00 0.55 H new ATOM 0 HG23 VAL B 15 4.795 -0.190 -0.557 1.00 0.55 H new ATOM 244 N PHE B 16 2.056 3.331 -1.882 1.00 0.52 N ATOM 245 CA PHE B 16 1.288 4.407 -2.508 1.00 0.58 C ATOM 246 C PHE B 16 0.971 5.507 -1.499 1.00 0.54 C ATOM 247 O PHE B 16 1.051 6.690 -1.812 1.00 0.57 O ATOM 248 CB PHE B 16 0.000 3.883 -3.147 1.00 0.65 C ATOM 249 CG PHE B 16 0.173 3.424 -4.570 1.00 0.74 C ATOM 250 CD1 PHE B 16 1.342 2.803 -4.983 1.00 0.77 C ATOM 251 CD2 PHE B 16 -0.839 3.620 -5.497 1.00 0.92 C ATOM 252 CE1 PHE B 16 1.499 2.387 -6.291 1.00 0.90 C ATOM 253 CE2 PHE B 16 -0.687 3.206 -6.807 1.00 1.05 C ATOM 254 CZ PHE B 16 0.482 2.589 -7.204 1.00 1.00 C ATOM 0 H PHE B 16 1.645 2.402 -1.972 1.00 0.52 H new ATOM 0 HA PHE B 16 1.907 4.828 -3.300 1.00 0.58 H new ATOM 0 HB2 PHE B 16 -0.379 3.053 -2.551 1.00 0.65 H new ATOM 0 HB3 PHE B 16 -0.755 4.668 -3.117 1.00 0.65 H new ATOM 0 HD1 PHE B 16 2.140 2.642 -4.273 1.00 0.77 H new ATOM 0 HD2 PHE B 16 -1.756 4.102 -5.192 1.00 0.92 H new ATOM 0 HE1 PHE B 16 2.415 1.905 -6.599 1.00 0.90 H new ATOM 0 HE2 PHE B 16 -1.483 3.365 -7.520 1.00 1.05 H new ATOM 0 HZ PHE B 16 0.602 2.264 -8.227 1.00 1.00 H new ATOM 264 N LEU B 17 0.656 5.136 -0.270 1.00 0.51 N ATOM 265 CA LEU B 17 0.387 6.149 0.724 1.00 0.50 C ATOM 266 C LEU B 17 1.693 6.790 1.204 1.00 0.45 C ATOM 267 O LEU B 17 1.694 7.954 1.602 1.00 0.46 O ATOM 268 CB LEU B 17 -0.479 5.620 1.887 1.00 0.53 C ATOM 269 CG LEU B 17 0.048 4.411 2.662 1.00 0.51 C ATOM 270 CD1 LEU B 17 1.107 4.829 3.667 1.00 0.51 C ATOM 271 CD2 LEU B 17 -1.095 3.692 3.362 1.00 0.61 C ATOM 0 H LEU B 17 0.583 4.171 0.053 1.00 0.51 H new ATOM 0 HA LEU B 17 -0.209 6.930 0.251 1.00 0.50 H new ATOM 0 HB2 LEU B 17 -0.627 6.436 2.595 1.00 0.53 H new ATOM 0 HB3 LEU B 17 -1.460 5.363 1.487 1.00 0.53 H new ATOM 0 HG LEU B 17 0.509 3.726 1.951 1.00 0.51 H new ATOM 0 HD11 LEU B 17 1.465 3.951 4.205 1.00 0.51 H new ATOM 0 HD12 LEU B 17 1.940 5.299 3.144 1.00 0.51 H new ATOM 0 HD13 LEU B 17 0.677 5.538 4.375 1.00 0.51 H new ATOM 0 HD21 LEU B 17 -0.704 2.834 3.909 1.00 0.61 H new ATOM 0 HD22 LEU B 17 -1.583 4.375 4.058 1.00 0.61 H new ATOM 0 HD23 LEU B 17 -1.818 3.351 2.621 1.00 0.61 H new ATOM 283 N LEU B 18 2.825 6.066 1.118 1.00 0.43 N ATOM 284 CA LEU B 18 4.078 6.610 1.514 1.00 0.43 C ATOM 285 C LEU B 18 4.458 7.720 0.554 1.00 0.45 C ATOM 286 O LEU B 18 4.837 8.824 0.956 1.00 0.45 O ATOM 287 CB LEU B 18 5.065 5.448 1.511 1.00 0.47 C ATOM 288 CG LEU B 18 6.153 5.437 0.445 1.00 0.52 C ATOM 289 CD1 LEU B 18 7.157 6.543 0.688 1.00 0.56 C ATOM 290 CD2 LEU B 18 6.851 4.087 0.413 1.00 0.58 C ATOM 0 H LEU B 18 2.867 5.107 0.774 1.00 0.43 H new ATOM 0 HA LEU B 18 4.059 7.058 2.507 1.00 0.43 H new ATOM 0 HB2 LEU B 18 5.552 5.421 2.486 1.00 0.47 H new ATOM 0 HB3 LEU B 18 4.494 4.525 1.415 1.00 0.47 H new ATOM 0 HG LEU B 18 5.682 5.610 -0.523 1.00 0.52 H new ATOM 0 HD11 LEU B 18 7.924 6.515 -0.086 1.00 0.56 H new ATOM 0 HD12 LEU B 18 6.650 7.507 0.661 1.00 0.56 H new ATOM 0 HD13 LEU B 18 7.622 6.405 1.664 1.00 0.56 H new ATOM 0 HD21 LEU B 18 7.625 4.096 -0.354 1.00 0.58 H new ATOM 0 HD22 LEU B 18 7.304 3.889 1.384 1.00 0.58 H new ATOM 0 HD23 LEU B 18 6.124 3.307 0.186 1.00 0.58 H new ATOM 302 N LEU B 19 4.352 7.406 -0.722 1.00 0.51 N ATOM 303 CA LEU B 19 4.682 8.363 -1.759 1.00 0.56 C ATOM 304 C LEU B 19 3.721 9.541 -1.757 1.00 0.57 C ATOM 305 O LEU B 19 4.165 10.675 -1.730 1.00 0.61 O ATOM 306 CB LEU B 19 4.783 7.695 -3.134 1.00 0.62 C ATOM 307 CG LEU B 19 3.679 6.697 -3.481 1.00 0.64 C ATOM 308 CD1 LEU B 19 2.524 7.374 -4.187 1.00 0.71 C ATOM 309 CD2 LEU B 19 4.230 5.580 -4.336 1.00 0.71 C ATOM 0 H LEU B 19 4.041 6.497 -1.065 1.00 0.51 H new ATOM 0 HA LEU B 19 5.671 8.763 -1.534 1.00 0.56 H new ATOM 0 HB2 LEU B 19 4.791 8.476 -3.895 1.00 0.62 H new ATOM 0 HB3 LEU B 19 5.742 7.180 -3.196 1.00 0.62 H new ATOM 0 HG LEU B 19 3.303 6.278 -2.547 1.00 0.64 H new ATOM 0 HD11 LEU B 19 1.757 6.636 -4.419 1.00 0.71 H new ATOM 0 HD12 LEU B 19 2.103 8.144 -3.540 1.00 0.71 H new ATOM 0 HD13 LEU B 19 2.880 7.831 -5.111 1.00 0.71 H new ATOM 0 HD21 LEU B 19 3.432 4.877 -4.575 1.00 0.71 H new ATOM 0 HD22 LEU B 19 4.637 5.995 -5.258 1.00 0.71 H new ATOM 0 HD23 LEU B 19 5.020 5.061 -3.792 1.00 0.71 H new ATOM 321 N ILE B 20 2.415 9.298 -1.737 1.00 0.59 N ATOM 322 CA ILE B 20 1.467 10.413 -1.685 1.00 0.64 C ATOM 323 C ILE B 20 1.709 11.246 -0.426 1.00 0.60 C ATOM 324 O ILE B 20 1.400 12.436 -0.384 1.00 0.66 O ATOM 325 CB ILE B 20 -0.005 9.959 -1.718 1.00 0.69 C ATOM 326 CG1 ILE B 20 -0.387 9.197 -0.448 1.00 0.64 C ATOM 327 CG2 ILE B 20 -0.255 9.113 -2.947 1.00 0.75 C ATOM 328 CD1 ILE B 20 -1.849 8.812 -0.386 1.00 0.74 C ATOM 0 H ILE B 20 1.994 8.369 -1.755 1.00 0.59 H new ATOM 0 HA ILE B 20 1.642 11.010 -2.580 1.00 0.64 H new ATOM 0 HB ILE B 20 -0.635 10.848 -1.764 1.00 0.69 H new ATOM 0 HG12 ILE B 20 0.220 8.294 -0.380 1.00 0.64 H new ATOM 0 HG13 ILE B 20 -0.145 9.810 0.420 1.00 0.64 H new ATOM 0 HG21 ILE B 20 -1.298 8.795 -2.964 1.00 0.75 H new ATOM 0 HG22 ILE B 20 -0.039 9.698 -3.841 1.00 0.75 H new ATOM 0 HG23 ILE B 20 0.391 8.236 -2.922 1.00 0.75 H new ATOM 0 HD11 ILE B 20 -2.045 8.275 0.542 1.00 0.74 H new ATOM 0 HD12 ILE B 20 -2.464 9.711 -0.422 1.00 0.74 H new ATOM 0 HD13 ILE B 20 -2.093 8.172 -1.234 1.00 0.74 H new ATOM 340 N SER B 21 2.291 10.605 0.590 1.00 0.53 N ATOM 341 CA SER B 21 2.610 11.294 1.847 1.00 0.51 C ATOM 342 C SER B 21 3.782 12.247 1.680 1.00 0.51 C ATOM 343 O SER B 21 3.669 13.444 1.924 1.00 0.55 O ATOM 344 CB SER B 21 2.990 10.300 2.929 1.00 0.50 C ATOM 345 OG SER B 21 1.854 9.651 3.473 1.00 0.55 O ATOM 0 H SER B 21 2.550 9.619 0.570 1.00 0.53 H new ATOM 0 HA SER B 21 1.714 11.848 2.129 1.00 0.51 H new ATOM 0 HB2 SER B 21 3.670 9.555 2.515 1.00 0.50 H new ATOM 0 HB3 SER B 21 3.528 10.817 3.724 1.00 0.50 H new ATOM 0 HG SER B 21 1.645 8.856 2.940 1.00 0.55 H new ATOM 351 N LYS B 22 4.920 11.694 1.285 1.00 0.51 N ATOM 352 CA LYS B 22 6.125 12.469 1.101 1.00 0.54 C ATOM 353 C LYS B 22 6.012 13.385 -0.114 1.00 0.50 C ATOM 354 O LYS B 22 6.439 14.539 -0.085 1.00 0.56 O ATOM 355 CB LYS B 22 7.299 11.512 0.935 1.00 0.60 C ATOM 356 CG LYS B 22 8.417 11.743 1.934 1.00 0.74 C ATOM 357 CD LYS B 22 7.934 11.489 3.352 1.00 0.85 C ATOM 358 CE LYS B 22 9.029 11.747 4.374 1.00 1.08 C ATOM 359 NZ LYS B 22 8.561 11.498 5.765 1.00 1.32 N ATOM 0 H LYS B 22 5.027 10.699 1.085 1.00 0.51 H new ATOM 0 HA LYS B 22 6.280 13.103 1.974 1.00 0.54 H new ATOM 0 HB2 LYS B 22 6.939 10.488 1.035 1.00 0.60 H new ATOM 0 HB3 LYS B 22 7.698 11.612 -0.074 1.00 0.60 H new ATOM 0 HG2 LYS B 22 9.255 11.084 1.707 1.00 0.74 H new ATOM 0 HG3 LYS B 22 8.783 12.766 1.847 1.00 0.74 H new ATOM 0 HD2 LYS B 22 7.079 12.130 3.565 1.00 0.85 H new ATOM 0 HD3 LYS B 22 7.590 10.459 3.440 1.00 0.85 H new ATOM 0 HE2 LYS B 22 9.884 11.107 4.159 1.00 1.08 H new ATOM 0 HE3 LYS B 22 9.372 12.778 4.286 1.00 1.08 H new ATOM 0 HZ1 LYS B 22 9.337 11.685 6.431 1.00 1.32 H new ATOM 0 HZ2 LYS B 22 7.761 12.127 5.980 1.00 1.32 H new ATOM 0 HZ3 LYS B 22 8.257 10.508 5.857 1.00 1.32 H new