USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 249 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 MET CE :methyl 166:sc= -0.0548 (180deg=-0.381) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0317 USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 98:sc= 1.23 USER MOD Single : B 21 SER OG : rot 54:sc= 1.25 USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 SER OG : rot -2:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU B 1 3.740 -19.121 -1.926 1.00 1.87 N ATOM 2 CA GLU B 1 2.852 -18.251 -1.105 1.00 1.53 C ATOM 3 C GLU B 1 1.546 -17.957 -1.827 1.00 1.26 C ATOM 4 O GLU B 1 1.538 -17.599 -3.000 1.00 1.33 O ATOM 5 CB GLU B 1 3.590 -16.954 -0.807 1.00 1.56 C ATOM 6 CG GLU B 1 2.883 -16.059 0.195 1.00 1.39 C ATOM 7 CD GLU B 1 3.575 -14.722 0.368 1.00 1.53 C ATOM 8 OE1 GLU B 1 4.541 -14.454 -0.375 1.00 1.78 O ATOM 9 OE2 GLU B 1 3.138 -13.940 1.233 1.00 1.56 O ATOM 0 H1 GLU B 1 4.623 -19.304 -1.407 1.00 1.87 H new ATOM 0 H2 GLU B 1 3.259 -20.023 -2.120 1.00 1.87 H new ATOM 0 H3 GLU B 1 3.959 -18.645 -2.824 1.00 1.87 H new ATOM 0 HA GLU B 1 2.604 -18.767 -0.178 1.00 1.53 H new ATOM 0 HB2 GLU B 1 4.584 -17.192 -0.428 1.00 1.56 H new ATOM 0 HB3 GLU B 1 3.727 -16.403 -1.738 1.00 1.56 H new ATOM 0 HG2 GLU B 1 1.856 -15.894 -0.132 1.00 1.39 H new ATOM 0 HG3 GLU B 1 2.833 -16.566 1.159 1.00 1.39 H new ATOM 18 N LYS B 2 0.448 -18.120 -1.111 1.00 1.13 N ATOM 19 CA LYS B 2 -0.880 -17.879 -1.671 1.00 1.03 C ATOM 20 C LYS B 2 -1.296 -16.416 -1.510 1.00 0.78 C ATOM 21 O LYS B 2 -2.130 -15.911 -2.259 1.00 0.92 O ATOM 22 CB LYS B 2 -1.913 -18.793 -1.007 1.00 1.25 C ATOM 23 CG LYS B 2 -2.007 -18.624 0.503 1.00 1.36 C ATOM 24 CD LYS B 2 -3.138 -19.456 1.094 1.00 1.70 C ATOM 25 CE LYS B 2 -2.890 -20.948 0.934 1.00 2.04 C ATOM 26 NZ LYS B 2 -3.985 -21.760 1.536 1.00 2.40 N ATOM 0 H LYS B 2 0.445 -18.419 -0.136 1.00 1.13 H new ATOM 0 HA LYS B 2 -0.836 -18.104 -2.737 1.00 1.03 H new ATOM 0 HB2 LYS B 2 -2.891 -18.598 -1.446 1.00 1.25 H new ATOM 0 HB3 LYS B 2 -1.664 -19.830 -1.232 1.00 1.25 H new ATOM 0 HG2 LYS B 2 -1.062 -18.916 0.961 1.00 1.36 H new ATOM 0 HG3 LYS B 2 -2.165 -17.572 0.742 1.00 1.36 H new ATOM 0 HD2 LYS B 2 -3.249 -19.218 2.152 1.00 1.70 H new ATOM 0 HD3 LYS B 2 -4.076 -19.190 0.608 1.00 1.70 H new ATOM 0 HE2 LYS B 2 -2.799 -21.190 -0.125 1.00 2.04 H new ATOM 0 HE3 LYS B 2 -1.942 -21.211 1.404 1.00 2.04 H new ATOM 0 HZ1 LYS B 2 -3.779 -22.771 1.406 1.00 2.40 H new ATOM 0 HZ2 LYS B 2 -4.056 -21.549 2.552 1.00 2.40 H new ATOM 0 HZ3 LYS B 2 -4.886 -21.528 1.071 1.00 2.40 H new ATOM 40 N MET B 3 -0.721 -15.746 -0.519 1.00 0.69 N ATOM 41 CA MET B 3 -1.052 -14.340 -0.256 1.00 0.65 C ATOM 42 C MET B 3 0.004 -13.377 -0.807 1.00 0.56 C ATOM 43 O MET B 3 0.014 -12.195 -0.459 1.00 0.57 O ATOM 44 CB MET B 3 -1.222 -14.104 1.244 1.00 1.00 C ATOM 45 CG MET B 3 -0.019 -14.531 2.064 1.00 1.23 C ATOM 46 SD MET B 3 -0.117 -13.989 3.782 1.00 1.73 S ATOM 47 CE MET B 3 -1.631 -14.786 4.305 1.00 2.03 C ATOM 0 H MET B 3 -0.028 -16.144 0.115 1.00 0.69 H new ATOM 0 HA MET B 3 -1.990 -14.136 -0.773 1.00 0.65 H new ATOM 0 HB2 MET B 3 -1.413 -13.045 1.418 1.00 1.00 H new ATOM 0 HB3 MET B 3 -2.100 -14.647 1.592 1.00 1.00 H new ATOM 0 HG2 MET B 3 0.068 -15.617 2.035 1.00 1.23 H new ATOM 0 HG3 MET B 3 0.886 -14.126 1.611 1.00 1.23 H new ATOM 0 HE1 MET B 3 -1.701 -14.757 5.392 1.00 2.03 H new ATOM 0 HE2 MET B 3 -2.485 -14.265 3.873 1.00 2.03 H new ATOM 0 HE3 MET B 3 -1.631 -15.823 3.969 1.00 2.03 H new ATOM 57 N THR B 4 0.885 -13.886 -1.663 1.00 0.62 N ATOM 58 CA THR B 4 1.950 -13.069 -2.260 1.00 0.72 C ATOM 59 C THR B 4 1.389 -11.862 -3.023 1.00 0.61 C ATOM 60 O THR B 4 1.930 -10.761 -2.945 1.00 0.66 O ATOM 61 CB THR B 4 2.853 -13.903 -3.198 1.00 0.96 C ATOM 62 OG1 THR B 4 3.852 -13.067 -3.792 1.00 1.17 O ATOM 63 CG2 THR B 4 2.042 -14.592 -4.288 1.00 0.98 C ATOM 0 H THR B 4 0.887 -14.861 -1.963 1.00 0.62 H new ATOM 0 HA THR B 4 2.553 -12.701 -1.430 1.00 0.72 H new ATOM 0 HB THR B 4 3.334 -14.674 -2.596 1.00 0.96 H new ATOM 0 HG1 THR B 4 4.419 -13.605 -4.383 1.00 1.17 H new ATOM 0 HG21 THR B 4 2.709 -15.169 -4.928 1.00 0.98 H new ATOM 0 HG22 THR B 4 1.311 -15.259 -3.831 1.00 0.98 H new ATOM 0 HG23 THR B 4 1.525 -13.842 -4.886 1.00 0.98 H new ATOM 71 N LEU B 5 0.289 -12.068 -3.741 1.00 0.57 N ATOM 72 CA LEU B 5 -0.348 -10.988 -4.492 1.00 0.66 C ATOM 73 C LEU B 5 -0.977 -9.967 -3.540 1.00 0.55 C ATOM 74 O LEU B 5 -0.890 -8.758 -3.754 1.00 0.64 O ATOM 75 CB LEU B 5 -1.423 -11.551 -5.424 1.00 0.81 C ATOM 76 CG LEU B 5 -0.925 -12.552 -6.470 1.00 1.00 C ATOM 77 CD1 LEU B 5 -2.093 -13.100 -7.274 1.00 1.16 C ATOM 78 CD2 LEU B 5 0.095 -11.901 -7.393 1.00 1.26 C ATOM 0 H LEU B 5 -0.180 -12.970 -3.819 1.00 0.57 H new ATOM 0 HA LEU B 5 0.418 -10.491 -5.087 1.00 0.66 H new ATOM 0 HB2 LEU B 5 -2.188 -12.035 -4.818 1.00 0.81 H new ATOM 0 HB3 LEU B 5 -1.904 -10.720 -5.940 1.00 0.81 H new ATOM 0 HG LEU B 5 -0.440 -13.379 -5.952 1.00 1.00 H new ATOM 0 HD11 LEU B 5 -1.724 -13.810 -8.014 1.00 1.16 H new ATOM 0 HD12 LEU B 5 -2.791 -13.603 -6.605 1.00 1.16 H new ATOM 0 HD13 LEU B 5 -2.602 -12.280 -7.781 1.00 1.16 H new ATOM 0 HD21 LEU B 5 0.436 -12.629 -8.129 1.00 1.26 H new ATOM 0 HD22 LEU B 5 -0.365 -11.056 -7.905 1.00 1.26 H new ATOM 0 HD23 LEU B 5 0.945 -11.551 -6.807 1.00 1.26 H new ATOM 90 N CYS B 6 -1.612 -10.469 -2.486 1.00 0.45 N ATOM 91 CA CYS B 6 -2.264 -9.617 -1.499 1.00 0.51 C ATOM 92 C CYS B 6 -1.273 -8.755 -0.740 1.00 0.42 C ATOM 93 O CYS B 6 -1.451 -7.551 -0.669 1.00 0.50 O ATOM 94 CB CYS B 6 -3.003 -10.445 -0.490 1.00 0.62 C ATOM 95 SG CYS B 6 -4.122 -11.677 -1.196 1.00 0.76 S ATOM 0 H CYS B 6 -1.689 -11.468 -2.293 1.00 0.45 H new ATOM 0 HA CYS B 6 -2.948 -8.978 -2.057 1.00 0.51 H new ATOM 0 HB2 CYS B 6 -2.277 -10.955 0.143 1.00 0.62 H new ATOM 0 HB3 CYS B 6 -3.577 -9.780 0.155 1.00 0.62 H new ATOM 0 HG CYS B 6 -4.704 -12.334 -0.237 1.00 0.76 H new ATOM 101 N ILE B 7 -0.227 -9.364 -0.168 1.00 0.37 N ATOM 102 CA ILE B 7 0.776 -8.591 0.570 1.00 0.41 C ATOM 103 C ILE B 7 1.377 -7.562 -0.362 1.00 0.33 C ATOM 104 O ILE B 7 1.616 -6.426 0.035 1.00 0.34 O ATOM 105 CB ILE B 7 1.880 -9.483 1.202 1.00 0.59 C ATOM 106 CG1 ILE B 7 2.881 -8.634 1.989 1.00 0.74 C ATOM 107 CG2 ILE B 7 2.602 -10.306 0.148 1.00 0.65 C ATOM 108 CD1 ILE B 7 2.280 -7.940 3.193 1.00 0.88 C ATOM 0 H ILE B 7 -0.056 -10.369 -0.201 1.00 0.37 H new ATOM 0 HA ILE B 7 0.280 -8.097 1.405 1.00 0.41 H new ATOM 0 HB ILE B 7 1.389 -10.172 1.889 1.00 0.59 H new ATOM 0 HG12 ILE B 7 3.702 -9.270 2.320 1.00 0.74 H new ATOM 0 HG13 ILE B 7 3.308 -7.883 1.324 1.00 0.74 H new ATOM 0 HG21 ILE B 7 3.367 -10.918 0.625 1.00 0.65 H new ATOM 0 HG22 ILE B 7 1.887 -10.952 -0.362 1.00 0.65 H new ATOM 0 HG23 ILE B 7 3.070 -9.639 -0.576 1.00 0.65 H new ATOM 0 HD11 ILE B 7 3.050 -7.358 3.699 1.00 0.88 H new ATOM 0 HD12 ILE B 7 1.479 -7.277 2.868 1.00 0.88 H new ATOM 0 HD13 ILE B 7 1.878 -8.685 3.880 1.00 0.88 H new ATOM 120 N SER B 8 1.529 -7.947 -1.625 1.00 0.37 N ATOM 121 CA SER B 8 2.016 -7.038 -2.645 1.00 0.49 C ATOM 122 C SER B 8 1.043 -5.867 -2.774 1.00 0.51 C ATOM 123 O SER B 8 1.433 -4.749 -3.091 1.00 0.60 O ATOM 124 CB SER B 8 2.158 -7.755 -3.990 1.00 0.68 C ATOM 125 OG SER B 8 2.751 -6.914 -4.965 1.00 0.93 O ATOM 0 H SER B 8 1.320 -8.886 -1.963 1.00 0.37 H new ATOM 0 HA SER B 8 3.000 -6.670 -2.354 1.00 0.49 H new ATOM 0 HB2 SER B 8 2.765 -8.652 -3.864 1.00 0.68 H new ATOM 0 HB3 SER B 8 1.177 -8.080 -4.336 1.00 0.68 H new ATOM 0 HG SER B 8 2.830 -7.400 -5.812 1.00 0.93 H new ATOM 131 N VAL B 9 -0.237 -6.116 -2.494 1.00 0.51 N ATOM 132 CA VAL B 9 -1.221 -5.063 -2.568 1.00 0.67 C ATOM 133 C VAL B 9 -1.317 -4.291 -1.260 1.00 0.64 C ATOM 134 O VAL B 9 -1.540 -3.085 -1.266 1.00 0.74 O ATOM 135 CB VAL B 9 -2.583 -5.642 -2.992 1.00 0.83 C ATOM 136 CG1 VAL B 9 -3.735 -4.897 -2.354 1.00 1.02 C ATOM 137 CG2 VAL B 9 -2.713 -5.637 -4.507 1.00 1.05 C ATOM 0 H VAL B 9 -0.602 -7.028 -2.219 1.00 0.51 H new ATOM 0 HA VAL B 9 -0.903 -4.348 -3.327 1.00 0.67 H new ATOM 0 HB VAL B 9 -2.628 -6.672 -2.638 1.00 0.83 H new ATOM 0 HG11 VAL B 9 -4.678 -5.337 -2.679 1.00 1.02 H new ATOM 0 HG12 VAL B 9 -3.657 -4.967 -1.269 1.00 1.02 H new ATOM 0 HG13 VAL B 9 -3.701 -3.849 -2.653 1.00 1.02 H new ATOM 0 HG21 VAL B 9 -3.681 -6.049 -4.790 1.00 1.05 H new ATOM 0 HG22 VAL B 9 -2.632 -4.614 -4.876 1.00 1.05 H new ATOM 0 HG23 VAL B 9 -1.919 -6.244 -4.942 1.00 1.05 H new ATOM 147 N LEU B 10 -1.093 -4.968 -0.146 1.00 0.56 N ATOM 148 CA LEU B 10 -1.116 -4.303 1.150 1.00 0.63 C ATOM 149 C LEU B 10 0.022 -3.315 1.172 1.00 0.52 C ATOM 150 O LEU B 10 -0.074 -2.212 1.718 1.00 0.59 O ATOM 151 CB LEU B 10 -0.945 -5.304 2.290 1.00 0.70 C ATOM 152 CG LEU B 10 -1.739 -6.593 2.133 1.00 0.77 C ATOM 153 CD1 LEU B 10 -1.454 -7.543 3.285 1.00 0.90 C ATOM 154 CD2 LEU B 10 -3.229 -6.300 2.037 1.00 0.96 C ATOM 0 H LEU B 10 -0.895 -5.968 -0.110 1.00 0.56 H new ATOM 0 HA LEU B 10 -2.076 -3.806 1.290 1.00 0.63 H new ATOM 0 HB2 LEU B 10 0.112 -5.554 2.380 1.00 0.70 H new ATOM 0 HB3 LEU B 10 -1.239 -4.824 3.223 1.00 0.70 H new ATOM 0 HG LEU B 10 -1.425 -7.074 1.207 1.00 0.77 H new ATOM 0 HD11 LEU B 10 -2.032 -8.458 3.153 1.00 0.90 H new ATOM 0 HD12 LEU B 10 -0.391 -7.784 3.303 1.00 0.90 H new ATOM 0 HD13 LEU B 10 -1.735 -7.069 4.226 1.00 0.90 H new ATOM 0 HD21 LEU B 10 -3.777 -7.235 1.925 1.00 0.96 H new ATOM 0 HD22 LEU B 10 -3.559 -5.792 2.943 1.00 0.96 H new ATOM 0 HD23 LEU B 10 -3.420 -5.662 1.174 1.00 0.96 H new ATOM 166 N LEU B 11 1.096 -3.710 0.510 1.00 0.38 N ATOM 167 CA LEU B 11 2.248 -2.846 0.409 1.00 0.32 C ATOM 168 C LEU B 11 2.057 -1.854 -0.712 1.00 0.37 C ATOM 169 O LEU B 11 2.471 -0.718 -0.585 1.00 0.39 O ATOM 170 CB LEU B 11 3.563 -3.594 0.256 1.00 0.38 C ATOM 171 CG LEU B 11 3.664 -4.596 -0.895 1.00 0.44 C ATOM 172 CD1 LEU B 11 4.154 -3.912 -2.168 1.00 0.59 C ATOM 173 CD2 LEU B 11 4.602 -5.736 -0.521 1.00 0.59 C ATOM 0 H LEU B 11 1.190 -4.611 0.042 1.00 0.38 H new ATOM 0 HA LEU B 11 2.321 -2.315 1.358 1.00 0.32 H new ATOM 0 HB2 LEU B 11 4.359 -2.859 0.135 1.00 0.38 H new ATOM 0 HB3 LEU B 11 3.760 -4.127 1.187 1.00 0.38 H new ATOM 0 HG LEU B 11 2.670 -5.001 -1.082 1.00 0.44 H new ATOM 0 HD11 LEU B 11 4.218 -4.644 -2.973 1.00 0.59 H new ATOM 0 HD12 LEU B 11 3.456 -3.124 -2.449 1.00 0.59 H new ATOM 0 HD13 LEU B 11 5.139 -3.479 -1.992 1.00 0.59 H new ATOM 0 HD21 LEU B 11 4.665 -6.442 -1.349 1.00 0.59 H new ATOM 0 HD22 LEU B 11 5.594 -5.336 -0.309 1.00 0.59 H new ATOM 0 HD23 LEU B 11 4.220 -6.247 0.363 1.00 0.59 H new ATOM 185 N ALA B 12 1.396 -2.256 -1.800 1.00 0.49 N ATOM 186 CA ALA B 12 1.140 -1.314 -2.877 1.00 0.66 C ATOM 187 C ALA B 12 0.323 -0.173 -2.308 1.00 0.72 C ATOM 188 O ALA B 12 0.572 0.991 -2.608 1.00 0.78 O ATOM 189 CB ALA B 12 0.424 -1.973 -4.047 1.00 0.83 C ATOM 0 H ALA B 12 1.040 -3.200 -1.952 1.00 0.49 H new ATOM 0 HA ALA B 12 2.086 -0.942 -3.272 1.00 0.66 H new ATOM 0 HB1 ALA B 12 0.252 -1.235 -4.830 1.00 0.83 H new ATOM 0 HB2 ALA B 12 1.039 -2.783 -4.440 1.00 0.83 H new ATOM 0 HB3 ALA B 12 -0.532 -2.374 -3.710 1.00 0.83 H new ATOM 195 N LEU B 13 -0.608 -0.520 -1.421 1.00 0.73 N ATOM 196 CA LEU B 13 -1.406 0.485 -0.746 1.00 0.84 C ATOM 197 C LEU B 13 -0.509 1.307 0.179 1.00 0.73 C ATOM 198 O LEU B 13 -0.493 2.537 0.119 1.00 0.79 O ATOM 199 CB LEU B 13 -2.517 -0.184 0.052 1.00 0.95 C ATOM 200 CG LEU B 13 -3.537 -0.942 -0.789 1.00 1.09 C ATOM 201 CD1 LEU B 13 -4.292 -1.931 0.075 1.00 1.18 C ATOM 202 CD2 LEU B 13 -4.497 0.024 -1.466 1.00 1.31 C ATOM 0 H LEU B 13 -0.822 -1.482 -1.159 1.00 0.73 H new ATOM 0 HA LEU B 13 -1.859 1.146 -1.484 1.00 0.84 H new ATOM 0 HB2 LEU B 13 -2.068 -0.876 0.765 1.00 0.95 H new ATOM 0 HB3 LEU B 13 -3.038 0.577 0.632 1.00 0.95 H new ATOM 0 HG LEU B 13 -3.008 -1.493 -1.567 1.00 1.09 H new ATOM 0 HD11 LEU B 13 -5.018 -2.467 -0.536 1.00 1.18 H new ATOM 0 HD12 LEU B 13 -3.591 -2.641 0.513 1.00 1.18 H new ATOM 0 HD13 LEU B 13 -4.811 -1.397 0.871 1.00 1.18 H new ATOM 0 HD21 LEU B 13 -5.217 -0.537 -2.062 1.00 1.31 H new ATOM 0 HD22 LEU B 13 -5.025 0.603 -0.708 1.00 1.31 H new ATOM 0 HD23 LEU B 13 -3.938 0.699 -2.114 1.00 1.31 H new ATOM 214 N THR B 14 0.264 0.606 1.013 1.00 0.62 N ATOM 215 CA THR B 14 1.187 1.235 1.935 1.00 0.56 C ATOM 216 C THR B 14 2.173 2.157 1.211 1.00 0.46 C ATOM 217 O THR B 14 2.280 3.340 1.540 1.00 0.49 O ATOM 218 CB THR B 14 1.969 0.165 2.703 1.00 0.53 C ATOM 219 OG1 THR B 14 1.074 -0.682 3.438 1.00 0.66 O ATOM 220 CG2 THR B 14 2.937 0.816 3.646 1.00 0.62 C ATOM 0 H THR B 14 0.261 -0.413 1.061 1.00 0.62 H new ATOM 0 HA THR B 14 0.599 1.839 2.626 1.00 0.56 H new ATOM 0 HB THR B 14 2.518 -0.444 1.985 1.00 0.53 H new ATOM 0 HG1 THR B 14 0.907 -1.502 2.928 1.00 0.66 H new ATOM 0 HG21 THR B 14 3.489 0.048 4.188 1.00 0.62 H new ATOM 0 HG22 THR B 14 3.635 1.434 3.081 1.00 0.62 H new ATOM 0 HG23 THR B 14 2.391 1.439 4.355 1.00 0.62 H new ATOM 228 N VAL B 15 2.884 1.630 0.209 1.00 0.39 N ATOM 229 CA VAL B 15 3.812 2.427 -0.541 1.00 0.42 C ATOM 230 C VAL B 15 3.106 3.602 -1.199 1.00 0.53 C ATOM 231 O VAL B 15 3.591 4.731 -1.143 1.00 0.54 O ATOM 232 CB VAL B 15 4.504 1.607 -1.617 1.00 0.51 C ATOM 233 CG1 VAL B 15 5.348 2.532 -2.433 1.00 0.64 C ATOM 234 CG2 VAL B 15 5.339 0.498 -1.003 1.00 0.52 C ATOM 0 H VAL B 15 2.823 0.656 -0.088 1.00 0.39 H new ATOM 0 HA VAL B 15 4.559 2.794 0.163 1.00 0.42 H new ATOM 0 HB VAL B 15 3.762 1.126 -2.254 1.00 0.51 H new ATOM 0 HG11 VAL B 15 5.857 1.967 -3.214 1.00 0.64 H new ATOM 0 HG12 VAL B 15 4.716 3.294 -2.889 1.00 0.64 H new ATOM 0 HG13 VAL B 15 6.088 3.011 -1.791 1.00 0.64 H new ATOM 0 HG21 VAL B 15 5.823 -0.074 -1.795 1.00 0.52 H new ATOM 0 HG22 VAL B 15 6.098 0.932 -0.352 1.00 0.52 H new ATOM 0 HG23 VAL B 15 4.696 -0.162 -0.421 1.00 0.52 H new ATOM 244 N PHE B 16 1.949 3.339 -1.800 1.00 0.66 N ATOM 245 CA PHE B 16 1.170 4.405 -2.431 1.00 0.82 C ATOM 246 C PHE B 16 0.934 5.520 -1.414 1.00 0.78 C ATOM 247 O PHE B 16 1.031 6.699 -1.722 1.00 0.84 O ATOM 248 CB PHE B 16 -0.166 3.869 -2.957 1.00 0.98 C ATOM 249 CG PHE B 16 -0.969 4.878 -3.728 1.00 1.17 C ATOM 250 CD1 PHE B 16 -0.452 5.465 -4.872 1.00 1.31 C ATOM 251 CD2 PHE B 16 -2.240 5.239 -3.308 1.00 1.32 C ATOM 252 CE1 PHE B 16 -1.188 6.394 -5.582 1.00 1.51 C ATOM 253 CE2 PHE B 16 -2.979 6.167 -4.015 1.00 1.53 C ATOM 254 CZ PHE B 16 -2.453 6.745 -5.154 1.00 1.59 C ATOM 0 H PHE B 16 1.532 2.410 -1.864 1.00 0.66 H new ATOM 0 HA PHE B 16 1.727 4.798 -3.281 1.00 0.82 H new ATOM 0 HB2 PHE B 16 0.027 3.008 -3.597 1.00 0.98 H new ATOM 0 HB3 PHE B 16 -0.760 3.514 -2.115 1.00 0.98 H new ATOM 0 HD1 PHE B 16 0.536 5.193 -5.212 1.00 1.31 H new ATOM 0 HD2 PHE B 16 -2.657 4.790 -2.419 1.00 1.32 H new ATOM 0 HE1 PHE B 16 -0.774 6.846 -6.471 1.00 1.51 H new ATOM 0 HE2 PHE B 16 -3.968 6.441 -3.678 1.00 1.53 H new ATOM 0 HZ PHE B 16 -3.030 7.470 -5.709 1.00 1.59 H new ATOM 264 N LEU B 17 0.670 5.133 -0.182 1.00 0.73 N ATOM 265 CA LEU B 17 0.475 6.095 0.881 1.00 0.75 C ATOM 266 C LEU B 17 1.795 6.775 1.255 1.00 0.60 C ATOM 267 O LEU B 17 1.803 7.953 1.614 1.00 0.61 O ATOM 268 CB LEU B 17 -0.125 5.409 2.102 1.00 0.82 C ATOM 269 CG LEU B 17 -1.493 4.777 1.868 1.00 0.99 C ATOM 270 CD1 LEU B 17 -1.766 3.718 2.918 1.00 1.06 C ATOM 271 CD2 LEU B 17 -2.582 5.839 1.883 1.00 1.20 C ATOM 0 H LEU B 17 0.586 4.158 0.107 1.00 0.73 H new ATOM 0 HA LEU B 17 -0.214 6.861 0.526 1.00 0.75 H new ATOM 0 HB2 LEU B 17 0.564 4.636 2.443 1.00 0.82 H new ATOM 0 HB3 LEU B 17 -0.210 6.139 2.907 1.00 0.82 H new ATOM 0 HG LEU B 17 -1.494 4.302 0.887 1.00 0.99 H new ATOM 0 HD11 LEU B 17 -2.745 3.274 2.741 1.00 1.06 H new ATOM 0 HD12 LEU B 17 -1.001 2.944 2.861 1.00 1.06 H new ATOM 0 HD13 LEU B 17 -1.748 4.174 3.908 1.00 1.06 H new ATOM 0 HD21 LEU B 17 -3.551 5.369 1.714 1.00 1.20 H new ATOM 0 HD22 LEU B 17 -2.586 6.342 2.850 1.00 1.20 H new ATOM 0 HD23 LEU B 17 -2.390 6.568 1.095 1.00 1.20 H new ATOM 283 N LEU B 18 2.924 6.053 1.151 1.00 0.47 N ATOM 284 CA LEU B 18 4.198 6.607 1.470 1.00 0.38 C ATOM 285 C LEU B 18 4.538 7.707 0.485 1.00 0.40 C ATOM 286 O LEU B 18 4.937 8.813 0.862 1.00 0.38 O ATOM 287 CB LEU B 18 5.181 5.442 1.435 1.00 0.38 C ATOM 288 CG LEU B 18 6.208 5.404 0.313 1.00 0.45 C ATOM 289 CD1 LEU B 18 7.232 6.508 0.479 1.00 0.50 C ATOM 290 CD2 LEU B 18 6.899 4.052 0.270 1.00 0.55 C ATOM 0 H LEU B 18 2.952 5.081 0.844 1.00 0.47 H new ATOM 0 HA LEU B 18 4.225 7.075 2.454 1.00 0.38 H new ATOM 0 HB2 LEU B 18 5.721 5.433 2.382 1.00 0.38 H new ATOM 0 HB3 LEU B 18 4.603 4.519 1.389 1.00 0.38 H new ATOM 0 HG LEU B 18 5.683 5.561 -0.629 1.00 0.45 H new ATOM 0 HD11 LEU B 18 7.955 6.459 -0.335 1.00 0.50 H new ATOM 0 HD12 LEU B 18 6.730 7.475 0.461 1.00 0.50 H new ATOM 0 HD13 LEU B 18 7.749 6.385 1.431 1.00 0.50 H new ATOM 0 HD21 LEU B 18 7.630 4.043 -0.538 1.00 0.55 H new ATOM 0 HD22 LEU B 18 7.404 3.871 1.219 1.00 0.55 H new ATOM 0 HD23 LEU B 18 6.159 3.270 0.099 1.00 0.55 H new ATOM 302 N LEU B 19 4.372 7.388 -0.782 1.00 0.49 N ATOM 303 CA LEU B 19 4.655 8.348 -1.833 1.00 0.60 C ATOM 304 C LEU B 19 3.667 9.502 -1.785 1.00 0.65 C ATOM 305 O LEU B 19 4.069 10.651 -1.806 1.00 0.67 O ATOM 306 CB LEU B 19 4.707 7.674 -3.208 1.00 0.75 C ATOM 307 CG LEU B 19 3.584 6.683 -3.513 1.00 0.82 C ATOM 308 CD1 LEU B 19 2.408 7.374 -4.169 1.00 0.97 C ATOM 309 CD2 LEU B 19 4.091 5.562 -4.391 1.00 0.92 C ATOM 0 H LEU B 19 4.045 6.479 -1.109 1.00 0.49 H new ATOM 0 HA LEU B 19 5.647 8.766 -1.660 1.00 0.60 H new ATOM 0 HB2 LEU B 19 4.696 8.451 -3.972 1.00 0.75 H new ATOM 0 HB3 LEU B 19 5.660 7.152 -3.299 1.00 0.75 H new ATOM 0 HG LEU B 19 3.244 6.261 -2.567 1.00 0.82 H new ATOM 0 HD11 LEU B 19 1.625 6.644 -4.374 1.00 0.97 H new ATOM 0 HD12 LEU B 19 2.020 8.144 -3.502 1.00 0.97 H new ATOM 0 HD13 LEU B 19 2.731 7.832 -5.104 1.00 0.97 H new ATOM 0 HD21 LEU B 19 3.278 4.866 -4.598 1.00 0.92 H new ATOM 0 HD22 LEU B 19 4.463 5.974 -5.329 1.00 0.92 H new ATOM 0 HD23 LEU B 19 4.898 5.036 -3.880 1.00 0.92 H new ATOM 321 N ILE B 20 2.387 9.198 -1.652 1.00 0.72 N ATOM 322 CA ILE B 20 1.367 10.244 -1.529 1.00 0.81 C ATOM 323 C ILE B 20 1.684 11.135 -0.322 1.00 0.74 C ATOM 324 O ILE B 20 1.353 12.321 -0.292 1.00 0.81 O ATOM 325 CB ILE B 20 -0.056 9.641 -1.390 1.00 0.93 C ATOM 326 CG1 ILE B 20 -0.508 9.059 -2.729 1.00 1.06 C ATOM 327 CG2 ILE B 20 -1.062 10.675 -0.895 1.00 1.08 C ATOM 328 CD1 ILE B 20 -0.399 10.043 -3.874 1.00 1.22 C ATOM 0 H ILE B 20 2.024 8.245 -1.626 1.00 0.72 H new ATOM 0 HA ILE B 20 1.384 10.842 -2.440 1.00 0.81 H new ATOM 0 HB ILE B 20 -0.012 8.845 -0.646 1.00 0.93 H new ATOM 0 HG12 ILE B 20 0.093 8.179 -2.957 1.00 1.06 H new ATOM 0 HG13 ILE B 20 -1.542 8.725 -2.642 1.00 1.06 H new ATOM 0 HG21 ILE B 20 -2.046 10.214 -0.811 1.00 1.08 H new ATOM 0 HG22 ILE B 20 -0.751 11.047 0.081 1.00 1.08 H new ATOM 0 HG23 ILE B 20 -1.109 11.504 -1.601 1.00 1.08 H new ATOM 0 HD11 ILE B 20 -0.735 9.568 -4.796 1.00 1.22 H new ATOM 0 HD12 ILE B 20 -1.022 10.913 -3.666 1.00 1.22 H new ATOM 0 HD13 ILE B 20 0.639 10.358 -3.986 1.00 1.22 H new ATOM 340 N SER B 21 2.367 10.547 0.660 1.00 0.62 N ATOM 341 CA SER B 21 2.768 11.277 1.865 1.00 0.59 C ATOM 342 C SER B 21 3.902 12.249 1.586 1.00 0.55 C ATOM 343 O SER B 21 3.779 13.450 1.809 1.00 0.58 O ATOM 344 CB SER B 21 3.256 10.316 2.932 1.00 0.57 C ATOM 345 OG SER B 21 2.188 9.604 3.531 1.00 0.68 O ATOM 0 H SER B 21 2.654 9.568 0.646 1.00 0.62 H new ATOM 0 HA SER B 21 1.887 11.823 2.201 1.00 0.59 H new ATOM 0 HB2 SER B 21 3.960 9.611 2.490 1.00 0.57 H new ATOM 0 HB3 SER B 21 3.798 10.870 3.699 1.00 0.57 H new ATOM 0 HG SER B 21 1.653 9.169 2.834 1.00 0.68 H new ATOM 351 N LYS B 22 5.018 11.706 1.118 1.00 0.53 N ATOM 352 CA LYS B 22 6.192 12.498 0.824 1.00 0.55 C ATOM 353 C LYS B 22 5.945 13.424 -0.363 1.00 0.54 C ATOM 354 O LYS B 22 6.346 14.588 -0.357 1.00 0.58 O ATOM 355 CB LYS B 22 7.355 11.556 0.535 1.00 0.64 C ATOM 356 CG LYS B 22 8.557 11.766 1.439 1.00 0.80 C ATOM 357 CD LYS B 22 8.225 11.413 2.882 1.00 0.93 C ATOM 358 CE LYS B 22 9.429 11.585 3.794 1.00 1.21 C ATOM 359 NZ LYS B 22 9.109 11.233 5.206 1.00 1.47 N ATOM 0 H LYS B 22 5.129 10.709 0.934 1.00 0.53 H new ATOM 0 HA LYS B 22 6.429 13.126 1.683 1.00 0.55 H new ATOM 0 HB2 LYS B 22 7.010 10.527 0.638 1.00 0.64 H new ATOM 0 HB3 LYS B 22 7.666 11.686 -0.502 1.00 0.64 H new ATOM 0 HG2 LYS B 22 9.388 11.152 1.093 1.00 0.80 H new ATOM 0 HG3 LYS B 22 8.883 12.805 1.381 1.00 0.80 H new ATOM 0 HD2 LYS B 22 7.409 12.045 3.233 1.00 0.93 H new ATOM 0 HD3 LYS B 22 7.874 10.382 2.933 1.00 0.93 H new ATOM 0 HE2 LYS B 22 10.246 10.957 3.439 1.00 1.21 H new ATOM 0 HE3 LYS B 22 9.776 12.617 3.747 1.00 1.21 H new ATOM 0 HZ1 LYS B 22 9.955 11.363 5.797 1.00 1.47 H new ATOM 0 HZ2 LYS B 22 8.346 11.849 5.553 1.00 1.47 H new ATOM 0 HZ3 LYS B 22 8.802 10.241 5.255 1.00 1.47 H new ATOM 373 N ILE B 23 5.286 12.893 -1.380 1.00 0.54 N ATOM 374 CA ILE B 23 4.986 13.661 -2.585 1.00 0.57 C ATOM 375 C ILE B 23 3.616 14.341 -2.501 1.00 0.53 C ATOM 376 O ILE B 23 2.683 13.975 -3.218 1.00 0.62 O ATOM 377 CB ILE B 23 5.033 12.753 -3.822 1.00 0.68 C ATOM 378 CG1 ILE B 23 6.120 11.698 -3.621 1.00 0.77 C ATOM 379 CG2 ILE B 23 5.295 13.574 -5.079 1.00 0.83 C ATOM 380 CD1 ILE B 23 6.192 10.681 -4.727 1.00 0.89 C ATOM 0 H ILE B 23 4.946 11.931 -1.398 1.00 0.54 H new ATOM 0 HA ILE B 23 5.746 14.438 -2.671 1.00 0.57 H new ATOM 0 HB ILE B 23 4.071 12.257 -3.949 1.00 0.68 H new ATOM 0 HG12 ILE B 23 7.085 12.197 -3.535 1.00 0.77 H new ATOM 0 HG13 ILE B 23 5.943 11.182 -2.677 1.00 0.77 H new ATOM 0 HG21 ILE B 23 5.325 12.913 -5.945 1.00 0.83 H new ATOM 0 HG22 ILE B 23 4.498 14.306 -5.208 1.00 0.83 H new ATOM 0 HG23 ILE B 23 6.250 14.091 -4.984 1.00 0.83 H new ATOM 0 HD11 ILE B 23 6.987 9.966 -4.513 1.00 0.89 H new ATOM 0 HD12 ILE B 23 5.240 10.154 -4.800 1.00 0.89 H new ATOM 0 HD13 ILE B 23 6.401 11.184 -5.671 1.00 0.89 H new ATOM 392 N VAL B 24 3.504 15.331 -1.619 1.00 0.51 N ATOM 393 CA VAL B 24 2.252 16.069 -1.439 1.00 0.56 C ATOM 394 C VAL B 24 1.855 16.811 -2.722 1.00 0.59 C ATOM 395 O VAL B 24 2.626 17.617 -3.246 1.00 0.61 O ATOM 396 CB VAL B 24 2.371 17.094 -0.287 1.00 0.63 C ATOM 397 CG1 VAL B 24 1.046 17.807 -0.052 1.00 0.76 C ATOM 398 CG2 VAL B 24 2.848 16.419 0.989 1.00 0.72 C ATOM 0 H VAL B 24 4.265 15.643 -1.016 1.00 0.51 H new ATOM 0 HA VAL B 24 1.484 15.336 -1.194 1.00 0.56 H new ATOM 0 HB VAL B 24 3.111 17.840 -0.578 1.00 0.63 H new ATOM 0 HG11 VAL B 24 1.157 18.522 0.763 1.00 0.76 H new ATOM 0 HG12 VAL B 24 0.750 18.334 -0.959 1.00 0.76 H new ATOM 0 HG13 VAL B 24 0.281 17.076 0.209 1.00 0.76 H new ATOM 0 HG21 VAL B 24 2.924 17.159 1.786 1.00 0.72 H new ATOM 0 HG22 VAL B 24 2.137 15.646 1.279 1.00 0.72 H new ATOM 0 HG23 VAL B 24 3.825 15.968 0.818 1.00 0.72 H new ATOM 408 N PRO B 25 0.643 16.550 -3.246 1.00 0.66 N ATOM 409 CA PRO B 25 0.155 17.201 -4.468 1.00 0.75 C ATOM 410 C PRO B 25 -0.067 18.706 -4.284 1.00 0.73 C ATOM 411 O PRO B 25 -0.679 19.145 -3.309 1.00 0.82 O ATOM 412 CB PRO B 25 -1.170 16.482 -4.748 1.00 0.88 C ATOM 413 CG PRO B 25 -1.608 15.969 -3.419 1.00 0.94 C ATOM 414 CD PRO B 25 -0.344 15.605 -2.692 1.00 0.73 C ATOM 0 HA PRO B 25 0.873 17.127 -5.285 1.00 0.75 H new ATOM 0 HB2 PRO B 25 -1.908 17.162 -5.173 1.00 0.88 H new ATOM 0 HB3 PRO B 25 -1.037 15.669 -5.462 1.00 0.88 H new ATOM 0 HG2 PRO B 25 -2.171 16.726 -2.872 1.00 0.94 H new ATOM 0 HG3 PRO B 25 -2.261 15.103 -3.528 1.00 0.94 H new ATOM 0 HD2 PRO B 25 -0.452 15.720 -1.613 1.00 0.73 H new ATOM 0 HD3 PRO B 25 -0.058 14.569 -2.875 1.00 0.73 H new ATOM 422 N PRO B 26 0.433 19.521 -5.229 1.00 0.80 N ATOM 423 CA PRO B 26 0.286 20.977 -5.164 1.00 0.91 C ATOM 424 C PRO B 26 -1.163 21.433 -5.360 1.00 1.10 C ATOM 425 O PRO B 26 -1.881 20.911 -6.210 1.00 1.24 O ATOM 426 CB PRO B 26 1.162 21.509 -6.306 1.00 1.12 C ATOM 427 CG PRO B 26 1.849 20.328 -6.920 1.00 1.24 C ATOM 428 CD PRO B 26 1.169 19.082 -6.421 1.00 0.97 C ATOM 0 HA PRO B 26 0.580 21.351 -4.183 1.00 0.91 H new ATOM 0 HB2 PRO B 26 0.555 22.030 -7.047 1.00 1.12 H new ATOM 0 HB3 PRO B 26 1.891 22.227 -5.930 1.00 1.12 H new ATOM 0 HG2 PRO B 26 1.798 20.380 -8.008 1.00 1.24 H new ATOM 0 HG3 PRO B 26 2.905 20.319 -6.651 1.00 1.24 H new ATOM 0 HD2 PRO B 26 0.497 18.668 -7.173 1.00 0.97 H new ATOM 0 HD3 PRO B 26 1.893 18.305 -6.177 1.00 0.97 H new ATOM 436 N THR B 27 -1.587 22.419 -4.573 1.00 1.28 N ATOM 437 CA THR B 27 -2.948 22.953 -4.665 1.00 1.62 C ATOM 438 C THR B 27 -3.057 24.010 -5.768 1.00 1.80 C ATOM 439 O THR B 27 -3.774 25.004 -5.618 1.00 2.19 O ATOM 440 CB THR B 27 -3.391 23.578 -3.326 1.00 1.89 C ATOM 441 OG1 THR B 27 -2.505 24.646 -2.964 1.00 1.90 O ATOM 442 CG2 THR B 27 -3.403 22.530 -2.220 1.00 1.97 C ATOM 0 H THR B 27 -1.008 22.867 -3.862 1.00 1.28 H new ATOM 0 HA THR B 27 -3.602 22.115 -4.906 1.00 1.62 H new ATOM 0 HB THR B 27 -4.401 23.970 -3.450 1.00 1.89 H new ATOM 0 HG1 THR B 27 -2.795 25.038 -2.114 1.00 1.90 H new ATOM 0 HG21 THR B 27 -3.718 22.992 -1.284 1.00 1.97 H new ATOM 0 HG22 THR B 27 -4.097 21.732 -2.483 1.00 1.97 H new ATOM 0 HG23 THR B 27 -2.402 22.115 -2.101 1.00 1.97 H new ATOM 450 N SER B 28 -2.342 23.780 -6.872 1.00 1.95 N ATOM 451 CA SER B 28 -2.328 24.690 -8.022 1.00 2.27 C ATOM 452 C SER B 28 -1.357 24.196 -9.097 1.00 2.84 C ATOM 453 O SER B 28 -0.768 23.109 -8.905 1.00 3.12 O ATOM 454 CB SER B 28 -1.930 26.107 -7.597 1.00 2.59 C ATOM 455 OG SER B 28 -1.763 26.941 -8.729 1.00 2.97 O ATOM 456 OXT SER B 28 -1.180 24.912 -10.112 1.00 3.22 O ATOM 0 H SER B 28 -1.754 22.955 -6.995 1.00 1.95 H new ATOM 0 HA SER B 28 -3.338 24.711 -8.432 1.00 2.27 H new ATOM 0 HB2 SER B 28 -2.695 26.524 -6.942 1.00 2.59 H new ATOM 0 HB3 SER B 28 -1.003 26.073 -7.024 1.00 2.59 H new ATOM 0 HG SER B 28 -1.906 26.417 -9.545 1.00 2.97 H new TER 462 SER B 28