USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=10 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+ 179:sc= 0.139 (180deg=0.0763) USER MOD Single : B 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 MET CE :methyl -135:sc= -0.18 (180deg=-0.866) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0386 USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 72:sc= 1.16 USER MOD Single : B 21 SER OG : rot 83:sc= 1.26 USER MOD Single : B 22 LYS NZ :NH3+ -167:sc= -0.0285 (180deg=-0.223) USER MOD Single : B 27 THR OG1 : rot 60:sc= 0.299 USER MOD Single : B 28 SER OG : rot -2:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU B 1 2.474 -19.454 0.602 1.00 1.42 N ATOM 2 CA GLU B 1 2.358 -18.496 -0.536 1.00 1.13 C ATOM 3 C GLU B 1 0.930 -17.993 -0.702 1.00 0.84 C ATOM 4 O GLU B 1 0.281 -17.661 0.288 1.00 0.82 O ATOM 5 CB GLU B 1 2.876 -19.158 -1.830 1.00 1.37 C ATOM 6 CG GLU B 1 3.210 -20.638 -1.692 1.00 1.72 C ATOM 7 CD GLU B 1 1.980 -21.501 -1.514 1.00 1.74 C ATOM 8 OE1 GLU B 1 1.367 -21.885 -2.529 1.00 1.85 O ATOM 9 OE2 GLU B 1 1.606 -21.748 -0.347 1.00 1.77 O ATOM 0 H1 GLU B 1 3.456 -19.789 0.675 1.00 1.42 H new ATOM 0 H2 GLU B 1 2.204 -18.977 1.486 1.00 1.42 H new ATOM 0 H3 GLU B 1 1.843 -20.265 0.439 1.00 1.42 H new ATOM 0 HA GLU B 1 2.975 -17.624 -0.318 1.00 1.13 H new ATOM 0 HB2 GLU B 1 2.124 -19.039 -2.610 1.00 1.37 H new ATOM 0 HB3 GLU B 1 3.768 -18.627 -2.163 1.00 1.37 H new ATOM 0 HG2 GLU B 1 3.755 -20.967 -2.577 1.00 1.72 H new ATOM 0 HG3 GLU B 1 3.874 -20.778 -0.839 1.00 1.72 H new ATOM 18 N LYS B 2 0.457 -17.965 -1.957 1.00 0.84 N ATOM 19 CA LYS B 2 -0.906 -17.516 -2.343 1.00 0.82 C ATOM 20 C LYS B 2 -1.171 -16.049 -1.992 1.00 0.66 C ATOM 21 O LYS B 2 -1.641 -15.274 -2.822 1.00 0.82 O ATOM 22 CB LYS B 2 -1.961 -18.399 -1.686 1.00 0.96 C ATOM 23 CG LYS B 2 -1.410 -19.756 -1.350 1.00 1.09 C ATOM 24 CD LYS B 2 -2.201 -20.883 -1.982 1.00 1.38 C ATOM 25 CE LYS B 2 -1.509 -22.212 -1.756 1.00 1.57 C ATOM 26 NZ LYS B 2 -2.252 -23.349 -2.364 1.00 1.88 N ATOM 0 H LYS B 2 1.018 -18.259 -2.757 1.00 0.84 H new ATOM 0 HA LYS B 2 -0.968 -17.606 -3.428 1.00 0.82 H new ATOM 0 HB2 LYS B 2 -2.326 -17.918 -0.778 1.00 0.96 H new ATOM 0 HB3 LYS B 2 -2.815 -18.507 -2.355 1.00 0.96 H new ATOM 0 HG2 LYS B 2 -0.373 -19.815 -1.682 1.00 1.09 H new ATOM 0 HG3 LYS B 2 -1.406 -19.884 -0.268 1.00 1.09 H new ATOM 0 HD2 LYS B 2 -3.205 -20.913 -1.558 1.00 1.38 H new ATOM 0 HD3 LYS B 2 -2.312 -20.702 -3.051 1.00 1.38 H new ATOM 0 HE2 LYS B 2 -0.504 -22.172 -2.177 1.00 1.57 H new ATOM 0 HE3 LYS B 2 -1.400 -22.384 -0.685 1.00 1.57 H new ATOM 0 HZ1 LYS B 2 -1.739 -24.235 -2.183 1.00 1.88 H new ATOM 0 HZ2 LYS B 2 -3.202 -23.407 -1.945 1.00 1.88 H new ATOM 0 HZ3 LYS B 2 -2.335 -23.201 -3.390 1.00 1.88 H new ATOM 40 N MET B 3 -0.859 -15.684 -0.761 1.00 0.53 N ATOM 41 CA MET B 3 -1.059 -14.312 -0.278 1.00 0.59 C ATOM 42 C MET B 3 0.020 -13.354 -0.800 1.00 0.45 C ATOM 43 O MET B 3 0.066 -12.188 -0.403 1.00 0.45 O ATOM 44 CB MET B 3 -1.080 -14.277 1.253 1.00 0.82 C ATOM 45 CG MET B 3 0.181 -14.833 1.894 1.00 0.86 C ATOM 46 SD MET B 3 0.265 -14.514 3.667 1.00 1.29 S ATOM 47 CE MET B 3 0.338 -12.723 3.693 1.00 1.41 C ATOM 0 H MET B 3 -0.463 -16.317 -0.067 1.00 0.53 H new ATOM 0 HA MET B 3 -2.022 -13.977 -0.663 1.00 0.59 H new ATOM 0 HB2 MET B 3 -1.221 -13.247 1.582 1.00 0.82 H new ATOM 0 HB3 MET B 3 -1.939 -14.846 1.609 1.00 0.82 H new ATOM 0 HG2 MET B 3 0.227 -15.908 1.721 1.00 0.86 H new ATOM 0 HG3 MET B 3 1.053 -14.394 1.409 1.00 0.86 H new ATOM 0 HE1 MET B 3 1.107 -12.400 4.395 1.00 1.41 H new ATOM 0 HE2 MET B 3 0.579 -12.354 2.696 1.00 1.41 H new ATOM 0 HE3 MET B 3 -0.628 -12.324 4.004 1.00 1.41 H new ATOM 57 N THR B 4 0.875 -13.849 -1.696 1.00 0.43 N ATOM 58 CA THR B 4 1.947 -13.038 -2.280 1.00 0.41 C ATOM 59 C THR B 4 1.386 -11.829 -3.033 1.00 0.39 C ATOM 60 O THR B 4 1.913 -10.723 -2.930 1.00 0.41 O ATOM 61 CB THR B 4 2.843 -13.871 -3.227 1.00 0.50 C ATOM 62 OG1 THR B 4 3.765 -13.019 -3.917 1.00 0.61 O ATOM 63 CG2 THR B 4 2.012 -14.653 -4.238 1.00 0.60 C ATOM 0 H THR B 4 0.846 -14.811 -2.035 1.00 0.43 H new ATOM 0 HA THR B 4 2.557 -12.683 -1.450 1.00 0.41 H new ATOM 0 HB THR B 4 3.395 -14.584 -2.615 1.00 0.50 H new ATOM 0 HG1 THR B 4 4.327 -13.559 -4.512 1.00 0.61 H new ATOM 0 HG21 THR B 4 2.674 -15.227 -4.887 1.00 0.60 H new ATOM 0 HG22 THR B 4 1.342 -15.332 -3.711 1.00 0.60 H new ATOM 0 HG23 THR B 4 1.425 -13.960 -4.840 1.00 0.60 H new ATOM 71 N LEU B 5 0.299 -12.038 -3.769 1.00 0.40 N ATOM 72 CA LEU B 5 -0.339 -10.957 -4.512 1.00 0.41 C ATOM 73 C LEU B 5 -0.977 -9.948 -3.552 1.00 0.37 C ATOM 74 O LEU B 5 -0.890 -8.736 -3.750 1.00 0.39 O ATOM 75 CB LEU B 5 -1.403 -11.518 -5.461 1.00 0.50 C ATOM 76 CG LEU B 5 -0.884 -12.507 -6.509 1.00 0.63 C ATOM 77 CD1 LEU B 5 -2.036 -13.059 -7.335 1.00 0.77 C ATOM 78 CD2 LEU B 5 0.145 -11.841 -7.410 1.00 0.80 C ATOM 0 H LEU B 5 -0.158 -12.945 -3.867 1.00 0.40 H new ATOM 0 HA LEU B 5 0.426 -10.448 -5.099 1.00 0.41 H new ATOM 0 HB2 LEU B 5 -2.172 -12.012 -4.868 1.00 0.50 H new ATOM 0 HB3 LEU B 5 -1.883 -10.686 -5.976 1.00 0.50 H new ATOM 0 HG LEU B 5 -0.401 -13.335 -5.991 1.00 0.63 H new ATOM 0 HD11 LEU B 5 -1.650 -13.760 -8.075 1.00 0.77 H new ATOM 0 HD12 LEU B 5 -2.740 -13.573 -6.680 1.00 0.77 H new ATOM 0 HD13 LEU B 5 -2.545 -12.240 -7.843 1.00 0.77 H new ATOM 0 HD21 LEU B 5 0.502 -12.560 -8.148 1.00 0.80 H new ATOM 0 HD22 LEU B 5 -0.313 -10.994 -7.920 1.00 0.80 H new ATOM 0 HD23 LEU B 5 0.984 -11.492 -6.808 1.00 0.80 H new ATOM 90 N CYS B 6 -1.615 -10.462 -2.506 1.00 0.36 N ATOM 91 CA CYS B 6 -2.268 -9.619 -1.513 1.00 0.37 C ATOM 92 C CYS B 6 -1.278 -8.758 -0.751 1.00 0.37 C ATOM 93 O CYS B 6 -1.456 -7.554 -0.676 1.00 0.40 O ATOM 94 CB CYS B 6 -2.999 -10.453 -0.503 1.00 0.41 C ATOM 95 SG CYS B 6 -4.086 -11.716 -1.205 1.00 0.54 S ATOM 0 H CYS B 6 -1.693 -11.463 -2.324 1.00 0.36 H new ATOM 0 HA CYS B 6 -2.957 -8.982 -2.068 1.00 0.37 H new ATOM 0 HB2 CYS B 6 -2.268 -10.941 0.142 1.00 0.41 H new ATOM 0 HB3 CYS B 6 -3.593 -9.794 0.130 1.00 0.41 H new ATOM 0 HG CYS B 6 -4.662 -12.375 -0.244 1.00 0.54 H new ATOM 101 N ILE B 7 -0.235 -9.372 -0.178 1.00 0.38 N ATOM 102 CA ILE B 7 0.766 -8.603 0.566 1.00 0.41 C ATOM 103 C ILE B 7 1.374 -7.568 -0.355 1.00 0.40 C ATOM 104 O ILE B 7 1.600 -6.431 0.049 1.00 0.42 O ATOM 105 CB ILE B 7 1.862 -9.495 1.206 1.00 0.45 C ATOM 106 CG1 ILE B 7 2.851 -8.649 2.011 1.00 0.50 C ATOM 107 CG2 ILE B 7 2.603 -10.308 0.155 1.00 0.48 C ATOM 108 CD1 ILE B 7 2.234 -7.965 3.214 1.00 0.54 C ATOM 0 H ILE B 7 -0.065 -10.377 -0.214 1.00 0.38 H new ATOM 0 HA ILE B 7 0.263 -8.111 1.399 1.00 0.41 H new ATOM 0 HB ILE B 7 1.363 -10.189 1.882 1.00 0.45 H new ATOM 0 HG12 ILE B 7 3.670 -9.286 2.347 1.00 0.50 H new ATOM 0 HG13 ILE B 7 3.284 -7.892 1.357 1.00 0.50 H new ATOM 0 HG21 ILE B 7 3.363 -10.921 0.639 1.00 0.48 H new ATOM 0 HG22 ILE B 7 1.898 -10.952 -0.371 1.00 0.48 H new ATOM 0 HG23 ILE B 7 3.079 -9.634 -0.557 1.00 0.48 H new ATOM 0 HD11 ILE B 7 2.997 -7.385 3.733 1.00 0.54 H new ATOM 0 HD12 ILE B 7 1.434 -7.301 2.885 1.00 0.54 H new ATOM 0 HD13 ILE B 7 1.826 -8.716 3.890 1.00 0.54 H new ATOM 120 N SER B 8 1.551 -7.941 -1.620 1.00 0.40 N ATOM 121 CA SER B 8 2.047 -7.011 -2.614 1.00 0.41 C ATOM 122 C SER B 8 1.059 -5.860 -2.762 1.00 0.38 C ATOM 123 O SER B 8 1.440 -4.748 -3.109 1.00 0.39 O ATOM 124 CB SER B 8 2.256 -7.688 -3.969 1.00 0.45 C ATOM 125 OG SER B 8 2.666 -6.744 -4.950 1.00 0.53 O ATOM 0 H SER B 8 1.357 -8.878 -1.974 1.00 0.40 H new ATOM 0 HA SER B 8 3.014 -6.638 -2.277 1.00 0.41 H new ATOM 0 HB2 SER B 8 3.008 -8.472 -3.876 1.00 0.45 H new ATOM 0 HB3 SER B 8 1.331 -8.169 -4.286 1.00 0.45 H new ATOM 0 HG SER B 8 2.795 -7.199 -5.808 1.00 0.53 H new ATOM 131 N VAL B 9 -0.218 -6.114 -2.476 1.00 0.38 N ATOM 132 CA VAL B 9 -1.207 -5.069 -2.570 1.00 0.39 C ATOM 133 C VAL B 9 -1.321 -4.295 -1.266 1.00 0.39 C ATOM 134 O VAL B 9 -1.546 -3.089 -1.277 1.00 0.40 O ATOM 135 CB VAL B 9 -2.561 -5.655 -3.012 1.00 0.41 C ATOM 136 CG1 VAL B 9 -3.725 -4.950 -2.350 1.00 0.48 C ATOM 137 CG2 VAL B 9 -2.694 -5.601 -4.526 1.00 0.48 C ATOM 0 H VAL B 9 -0.577 -7.023 -2.183 1.00 0.38 H new ATOM 0 HA VAL B 9 -0.886 -4.356 -3.330 1.00 0.39 H new ATOM 0 HB VAL B 9 -2.588 -6.697 -2.692 1.00 0.41 H new ATOM 0 HG11 VAL B 9 -4.660 -5.395 -2.690 1.00 0.48 H new ATOM 0 HG12 VAL B 9 -3.646 -5.054 -1.268 1.00 0.48 H new ATOM 0 HG13 VAL B 9 -3.708 -3.893 -2.615 1.00 0.48 H new ATOM 0 HG21 VAL B 9 -3.656 -6.019 -4.822 1.00 0.48 H new ATOM 0 HG22 VAL B 9 -2.630 -4.565 -4.860 1.00 0.48 H new ATOM 0 HG23 VAL B 9 -1.891 -6.180 -4.983 1.00 0.48 H new ATOM 147 N LEU B 10 -1.102 -4.971 -0.148 1.00 0.39 N ATOM 148 CA LEU B 10 -1.137 -4.305 1.147 1.00 0.41 C ATOM 149 C LEU B 10 0.003 -3.317 1.179 1.00 0.41 C ATOM 150 O LEU B 10 -0.096 -2.214 1.726 1.00 0.43 O ATOM 151 CB LEU B 10 -0.978 -5.307 2.291 1.00 0.44 C ATOM 152 CG LEU B 10 -1.763 -6.601 2.122 1.00 0.45 C ATOM 153 CD1 LEU B 10 -1.484 -7.551 3.276 1.00 0.52 C ATOM 154 CD2 LEU B 10 -3.255 -6.320 2.011 1.00 0.51 C ATOM 0 H LEU B 10 -0.900 -5.970 -0.110 1.00 0.39 H new ATOM 0 HA LEU B 10 -2.098 -3.807 1.277 1.00 0.41 H new ATOM 0 HB2 LEU B 10 0.079 -5.551 2.397 1.00 0.44 H new ATOM 0 HB3 LEU B 10 -1.289 -4.829 3.220 1.00 0.44 H new ATOM 0 HG LEU B 10 -1.437 -7.076 1.197 1.00 0.45 H new ATOM 0 HD11 LEU B 10 -2.054 -8.470 3.137 1.00 0.52 H new ATOM 0 HD12 LEU B 10 -0.420 -7.785 3.305 1.00 0.52 H new ATOM 0 HD13 LEU B 10 -1.778 -7.080 4.214 1.00 0.52 H new ATOM 0 HD21 LEU B 10 -3.794 -7.260 1.891 1.00 0.51 H new ATOM 0 HD22 LEU B 10 -3.599 -5.817 2.915 1.00 0.51 H new ATOM 0 HD23 LEU B 10 -3.442 -5.682 1.147 1.00 0.51 H new ATOM 166 N LEU B 11 1.082 -3.714 0.524 1.00 0.41 N ATOM 167 CA LEU B 11 2.237 -2.851 0.432 1.00 0.43 C ATOM 168 C LEU B 11 2.062 -1.860 -0.692 1.00 0.41 C ATOM 169 O LEU B 11 2.475 -0.724 -0.557 1.00 0.44 O ATOM 170 CB LEU B 11 3.550 -3.604 0.298 1.00 0.46 C ATOM 171 CG LEU B 11 3.668 -4.601 -0.857 1.00 0.48 C ATOM 172 CD1 LEU B 11 4.173 -3.913 -2.120 1.00 0.50 C ATOM 173 CD2 LEU B 11 4.600 -5.740 -0.473 1.00 0.54 C ATOM 0 H LEU B 11 1.178 -4.615 0.056 1.00 0.41 H new ATOM 0 HA LEU B 11 2.300 -2.315 1.379 1.00 0.43 H new ATOM 0 HB2 LEU B 11 4.351 -2.872 0.196 1.00 0.46 H new ATOM 0 HB3 LEU B 11 3.728 -4.142 1.229 1.00 0.46 H new ATOM 0 HG LEU B 11 2.677 -5.006 -1.061 1.00 0.48 H new ATOM 0 HD11 LEU B 11 4.248 -4.643 -2.926 1.00 0.50 H new ATOM 0 HD12 LEU B 11 3.478 -3.125 -2.408 1.00 0.50 H new ATOM 0 HD13 LEU B 11 5.155 -3.479 -1.930 1.00 0.50 H new ATOM 0 HD21 LEU B 11 4.676 -6.443 -1.302 1.00 0.54 H new ATOM 0 HD22 LEU B 11 5.588 -5.340 -0.244 1.00 0.54 H new ATOM 0 HD23 LEU B 11 4.205 -6.254 0.403 1.00 0.54 H new ATOM 185 N ALA B 12 1.417 -2.261 -1.791 1.00 0.40 N ATOM 186 CA ALA B 12 1.179 -1.315 -2.870 1.00 0.40 C ATOM 187 C ALA B 12 0.354 -0.176 -2.310 1.00 0.39 C ATOM 188 O ALA B 12 0.606 0.989 -2.606 1.00 0.41 O ATOM 189 CB ALA B 12 0.484 -1.970 -4.054 1.00 0.43 C ATOM 0 H ALA B 12 1.062 -3.204 -1.950 1.00 0.40 H new ATOM 0 HA ALA B 12 2.131 -0.942 -3.248 1.00 0.40 H new ATOM 0 HB1 ALA B 12 0.325 -1.229 -4.838 1.00 0.43 H new ATOM 0 HB2 ALA B 12 1.106 -2.778 -4.439 1.00 0.43 H new ATOM 0 HB3 ALA B 12 -0.477 -2.372 -3.735 1.00 0.43 H new ATOM 195 N LEU B 13 -0.588 -0.524 -1.433 1.00 0.40 N ATOM 196 CA LEU B 13 -1.395 0.480 -0.768 1.00 0.41 C ATOM 197 C LEU B 13 -0.510 1.300 0.170 1.00 0.41 C ATOM 198 O LEU B 13 -0.498 2.530 0.115 1.00 0.41 O ATOM 199 CB LEU B 13 -2.519 -0.187 0.013 1.00 0.45 C ATOM 200 CG LEU B 13 -3.534 -0.939 -0.843 1.00 0.49 C ATOM 201 CD1 LEU B 13 -4.288 -1.942 0.005 1.00 0.55 C ATOM 202 CD2 LEU B 13 -4.498 0.032 -1.510 1.00 0.57 C ATOM 0 H LEU B 13 -0.804 -1.486 -1.173 1.00 0.40 H new ATOM 0 HA LEU B 13 -1.838 1.142 -1.512 1.00 0.41 H new ATOM 0 HB2 LEU B 13 -2.082 -0.883 0.729 1.00 0.45 H new ATOM 0 HB3 LEU B 13 -3.044 0.575 0.589 1.00 0.45 H new ATOM 0 HG LEU B 13 -2.999 -1.476 -1.626 1.00 0.49 H new ATOM 0 HD11 LEU B 13 -5.010 -2.473 -0.615 1.00 0.55 H new ATOM 0 HD12 LEU B 13 -3.585 -2.655 0.436 1.00 0.55 H new ATOM 0 HD13 LEU B 13 -4.812 -1.420 0.806 1.00 0.55 H new ATOM 0 HD21 LEU B 13 -5.214 -0.524 -2.116 1.00 0.57 H new ATOM 0 HD22 LEU B 13 -5.031 0.598 -0.746 1.00 0.57 H new ATOM 0 HD23 LEU B 13 -3.940 0.719 -2.147 1.00 0.57 H new ATOM 214 N THR B 14 0.256 0.600 1.013 1.00 0.43 N ATOM 215 CA THR B 14 1.165 1.234 1.945 1.00 0.45 C ATOM 216 C THR B 14 2.162 2.154 1.232 1.00 0.44 C ATOM 217 O THR B 14 2.267 3.339 1.560 1.00 0.45 O ATOM 218 CB THR B 14 1.937 0.170 2.733 1.00 0.50 C ATOM 219 OG1 THR B 14 1.031 -0.677 3.454 1.00 0.52 O ATOM 220 CG2 THR B 14 2.882 0.828 3.694 1.00 0.58 C ATOM 0 H THR B 14 0.256 -0.419 1.061 1.00 0.43 H new ATOM 0 HA THR B 14 0.565 1.840 2.623 1.00 0.45 H new ATOM 0 HB THR B 14 2.503 -0.438 2.028 1.00 0.50 H new ATOM 0 HG1 THR B 14 0.555 -1.258 2.824 1.00 0.52 H new ATOM 0 HG21 THR B 14 3.426 0.064 4.250 1.00 0.58 H new ATOM 0 HG22 THR B 14 3.589 1.448 3.142 1.00 0.58 H new ATOM 0 HG23 THR B 14 2.319 1.450 4.389 1.00 0.58 H new ATOM 228 N VAL B 15 2.887 1.623 0.240 1.00 0.43 N ATOM 229 CA VAL B 15 3.825 2.420 -0.499 1.00 0.42 C ATOM 230 C VAL B 15 3.129 3.600 -1.163 1.00 0.39 C ATOM 231 O VAL B 15 3.615 4.727 -1.101 1.00 0.39 O ATOM 232 CB VAL B 15 4.527 1.600 -1.570 1.00 0.45 C ATOM 233 CG1 VAL B 15 5.377 2.528 -2.376 1.00 0.47 C ATOM 234 CG2 VAL B 15 5.357 0.490 -0.952 1.00 0.50 C ATOM 0 H VAL B 15 2.830 0.648 -0.055 1.00 0.43 H new ATOM 0 HA VAL B 15 4.565 2.784 0.214 1.00 0.42 H new ATOM 0 HB VAL B 15 3.791 1.118 -2.214 1.00 0.45 H new ATOM 0 HG11 VAL B 15 5.894 1.965 -3.154 1.00 0.47 H new ATOM 0 HG12 VAL B 15 4.748 3.290 -2.836 1.00 0.47 H new ATOM 0 HG13 VAL B 15 6.110 3.006 -1.727 1.00 0.47 H new ATOM 0 HG21 VAL B 15 5.848 -0.080 -1.741 1.00 0.50 H new ATOM 0 HG22 VAL B 15 6.111 0.923 -0.294 1.00 0.50 H new ATOM 0 HG23 VAL B 15 4.709 -0.171 -0.376 1.00 0.50 H new ATOM 244 N PHE B 16 1.980 3.337 -1.780 1.00 0.39 N ATOM 245 CA PHE B 16 1.210 4.404 -2.420 1.00 0.38 C ATOM 246 C PHE B 16 0.953 5.516 -1.405 1.00 0.38 C ATOM 247 O PHE B 16 1.059 6.696 -1.707 1.00 0.38 O ATOM 248 CB PHE B 16 -0.117 3.868 -2.969 1.00 0.40 C ATOM 249 CG PHE B 16 -0.912 4.877 -3.749 1.00 0.43 C ATOM 250 CD1 PHE B 16 -0.382 5.471 -4.884 1.00 0.52 C ATOM 251 CD2 PHE B 16 -2.190 5.231 -3.348 1.00 0.52 C ATOM 252 CE1 PHE B 16 -1.111 6.399 -5.602 1.00 0.63 C ATOM 253 CE2 PHE B 16 -2.924 6.157 -4.062 1.00 0.61 C ATOM 254 CZ PHE B 16 -2.384 6.743 -5.191 1.00 0.64 C ATOM 0 H PHE B 16 1.564 2.408 -1.851 1.00 0.39 H new ATOM 0 HA PHE B 16 1.783 4.800 -3.259 1.00 0.38 H new ATOM 0 HB2 PHE B 16 0.087 3.010 -3.609 1.00 0.40 H new ATOM 0 HB3 PHE B 16 -0.723 3.509 -2.137 1.00 0.40 H new ATOM 0 HD1 PHE B 16 0.612 5.205 -5.211 1.00 0.52 H new ATOM 0 HD2 PHE B 16 -2.617 4.777 -2.466 1.00 0.52 H new ATOM 0 HE1 PHE B 16 -0.686 6.855 -6.484 1.00 0.63 H new ATOM 0 HE2 PHE B 16 -3.919 6.423 -3.738 1.00 0.61 H new ATOM 0 HZ PHE B 16 -2.956 7.468 -5.751 1.00 0.64 H new ATOM 264 N LEU B 17 0.662 5.125 -0.180 1.00 0.40 N ATOM 265 CA LEU B 17 0.444 6.088 0.879 1.00 0.41 C ATOM 266 C LEU B 17 1.756 6.775 1.277 1.00 0.40 C ATOM 267 O LEU B 17 1.751 7.953 1.643 1.00 0.41 O ATOM 268 CB LEU B 17 -0.177 5.401 2.091 1.00 0.46 C ATOM 269 CG LEU B 17 -1.544 4.773 1.836 1.00 0.51 C ATOM 270 CD1 LEU B 17 -1.836 3.717 2.882 1.00 0.58 C ATOM 271 CD2 LEU B 17 -2.629 5.839 1.832 1.00 0.60 C ATOM 0 H LEU B 17 0.571 4.150 0.105 1.00 0.40 H new ATOM 0 HA LEU B 17 -0.241 6.851 0.510 1.00 0.41 H new ATOM 0 HB2 LEU B 17 0.504 4.626 2.441 1.00 0.46 H new ATOM 0 HB3 LEU B 17 -0.271 6.130 2.896 1.00 0.46 H new ATOM 0 HG LEU B 17 -1.532 4.297 0.856 1.00 0.51 H new ATOM 0 HD11 LEU B 17 -2.814 3.276 2.690 1.00 0.58 H new ATOM 0 HD12 LEU B 17 -1.072 2.940 2.838 1.00 0.58 H new ATOM 0 HD13 LEU B 17 -1.832 4.174 3.872 1.00 0.58 H new ATOM 0 HD21 LEU B 17 -3.597 5.372 1.649 1.00 0.60 H new ATOM 0 HD22 LEU B 17 -2.647 6.344 2.798 1.00 0.60 H new ATOM 0 HD23 LEU B 17 -2.422 6.566 1.047 1.00 0.60 H new ATOM 283 N LEU B 18 2.890 6.060 1.183 1.00 0.42 N ATOM 284 CA LEU B 18 4.156 6.617 1.524 1.00 0.43 C ATOM 285 C LEU B 18 4.503 7.722 0.549 1.00 0.40 C ATOM 286 O LEU B 18 4.881 8.828 0.936 1.00 0.41 O ATOM 287 CB LEU B 18 5.146 5.457 1.497 1.00 0.47 C ATOM 288 CG LEU B 18 6.192 5.434 0.392 1.00 0.49 C ATOM 289 CD1 LEU B 18 7.203 6.544 0.583 1.00 0.55 C ATOM 290 CD2 LEU B 18 6.893 4.086 0.353 1.00 0.55 C ATOM 0 H LEU B 18 2.927 5.090 0.869 1.00 0.42 H new ATOM 0 HA LEU B 18 4.167 7.079 2.511 1.00 0.43 H new ATOM 0 HB2 LEU B 18 5.670 5.443 2.453 1.00 0.47 H new ATOM 0 HB3 LEU B 18 4.574 4.531 1.434 1.00 0.47 H new ATOM 0 HG LEU B 18 5.684 5.593 -0.559 1.00 0.49 H new ATOM 0 HD11 LEU B 18 7.940 6.507 -0.219 1.00 0.55 H new ATOM 0 HD12 LEU B 18 6.694 7.507 0.563 1.00 0.55 H new ATOM 0 HD13 LEU B 18 7.704 6.418 1.543 1.00 0.55 H new ATOM 0 HD21 LEU B 18 7.638 4.086 -0.443 1.00 0.55 H new ATOM 0 HD22 LEU B 18 7.383 3.903 1.309 1.00 0.55 H new ATOM 0 HD23 LEU B 18 6.161 3.301 0.165 1.00 0.55 H new ATOM 302 N LEU B 19 4.364 7.410 -0.722 1.00 0.38 N ATOM 303 CA LEU B 19 4.657 8.384 -1.757 1.00 0.38 C ATOM 304 C LEU B 19 3.665 9.527 -1.701 1.00 0.36 C ATOM 305 O LEU B 19 4.074 10.675 -1.661 1.00 0.38 O ATOM 306 CB LEU B 19 4.733 7.732 -3.141 1.00 0.41 C ATOM 307 CG LEU B 19 3.635 6.721 -3.469 1.00 0.40 C ATOM 308 CD1 LEU B 19 2.452 7.394 -4.136 1.00 0.43 C ATOM 309 CD2 LEU B 19 4.177 5.618 -4.350 1.00 0.46 C ATOM 0 H LEU B 19 4.053 6.500 -1.063 1.00 0.38 H new ATOM 0 HA LEU B 19 5.646 8.803 -1.569 1.00 0.38 H new ATOM 0 HB2 LEU B 19 4.709 8.520 -3.893 1.00 0.41 H new ATOM 0 HB3 LEU B 19 5.698 7.233 -3.233 1.00 0.41 H new ATOM 0 HG LEU B 19 3.291 6.284 -2.531 1.00 0.40 H new ATOM 0 HD11 LEU B 19 1.687 6.650 -4.357 1.00 0.43 H new ATOM 0 HD12 LEU B 19 2.040 8.150 -3.468 1.00 0.43 H new ATOM 0 HD13 LEU B 19 2.777 7.867 -5.063 1.00 0.43 H new ATOM 0 HD21 LEU B 19 3.382 4.907 -4.574 1.00 0.46 H new ATOM 0 HD22 LEU B 19 4.553 6.046 -5.279 1.00 0.46 H new ATOM 0 HD23 LEU B 19 4.988 5.105 -3.833 1.00 0.46 H new ATOM 321 N ILE B 20 2.377 9.219 -1.624 1.00 0.36 N ATOM 322 CA ILE B 20 1.357 10.263 -1.495 1.00 0.38 C ATOM 323 C ILE B 20 1.705 11.173 -0.313 1.00 0.40 C ATOM 324 O ILE B 20 1.449 12.379 -0.335 1.00 0.45 O ATOM 325 CB ILE B 20 -0.062 9.665 -1.305 1.00 0.41 C ATOM 326 CG1 ILE B 20 -0.553 9.053 -2.616 1.00 0.43 C ATOM 327 CG2 ILE B 20 -1.051 10.716 -0.807 1.00 0.53 C ATOM 328 CD1 ILE B 20 -0.485 10.008 -3.786 1.00 0.52 C ATOM 0 H ILE B 20 2.012 8.267 -1.648 1.00 0.36 H new ATOM 0 HA ILE B 20 1.347 10.841 -2.419 1.00 0.38 H new ATOM 0 HB ILE B 20 0.001 8.885 -0.547 1.00 0.41 H new ATOM 0 HG12 ILE B 20 0.044 8.170 -2.842 1.00 0.43 H new ATOM 0 HG13 ILE B 20 -1.582 8.718 -2.489 1.00 0.43 H new ATOM 0 HG21 ILE B 20 -2.034 10.262 -0.685 1.00 0.53 H new ATOM 0 HG22 ILE B 20 -0.712 11.109 0.151 1.00 0.53 H new ATOM 0 HG23 ILE B 20 -1.114 11.528 -1.531 1.00 0.53 H new ATOM 0 HD11 ILE B 20 -0.848 9.509 -4.684 1.00 0.52 H new ATOM 0 HD12 ILE B 20 -1.105 10.881 -3.580 1.00 0.52 H new ATOM 0 HD13 ILE B 20 0.547 10.324 -3.938 1.00 0.52 H new ATOM 340 N SER B 21 2.350 10.581 0.693 1.00 0.39 N ATOM 341 CA SER B 21 2.795 11.325 1.874 1.00 0.43 C ATOM 342 C SER B 21 3.988 12.205 1.542 1.00 0.44 C ATOM 343 O SER B 21 4.009 13.394 1.847 1.00 0.47 O ATOM 344 CB SER B 21 3.230 10.374 2.966 1.00 0.49 C ATOM 345 OG SER B 21 2.139 9.650 3.508 1.00 0.52 O ATOM 0 H SER B 21 2.577 9.587 0.714 1.00 0.39 H new ATOM 0 HA SER B 21 1.954 11.935 2.205 1.00 0.43 H new ATOM 0 HB2 SER B 21 3.965 9.676 2.566 1.00 0.49 H new ATOM 0 HB3 SER B 21 3.722 10.935 3.760 1.00 0.49 H new ATOM 0 HG SER B 21 1.943 8.877 2.938 1.00 0.52 H new ATOM 351 N LYS B 22 4.989 11.594 0.919 1.00 0.45 N ATOM 352 CA LYS B 22 6.197 12.285 0.533 1.00 0.49 C ATOM 353 C LYS B 22 5.865 13.420 -0.429 1.00 0.47 C ATOM 354 O LYS B 22 6.441 14.505 -0.356 1.00 0.53 O ATOM 355 CB LYS B 22 7.145 11.286 -0.122 1.00 0.55 C ATOM 356 CG LYS B 22 8.534 11.266 0.487 1.00 0.66 C ATOM 357 CD LYS B 22 8.491 10.772 1.924 1.00 0.73 C ATOM 358 CE LYS B 22 9.879 10.713 2.541 1.00 0.90 C ATOM 359 NZ LYS B 22 10.755 9.736 1.836 1.00 0.99 N ATOM 0 H LYS B 22 4.979 10.605 0.671 1.00 0.45 H new ATOM 0 HA LYS B 22 6.676 12.716 1.412 1.00 0.49 H new ATOM 0 HB2 LYS B 22 6.713 10.288 -0.049 1.00 0.55 H new ATOM 0 HB3 LYS B 22 7.228 11.521 -1.183 1.00 0.55 H new ATOM 0 HG2 LYS B 22 9.185 10.621 -0.104 1.00 0.66 H new ATOM 0 HG3 LYS B 22 8.963 12.267 0.455 1.00 0.66 H new ATOM 0 HD2 LYS B 22 7.857 11.432 2.517 1.00 0.73 H new ATOM 0 HD3 LYS B 22 8.037 9.782 1.955 1.00 0.73 H new ATOM 0 HE2 LYS B 22 10.335 11.702 2.506 1.00 0.90 H new ATOM 0 HE3 LYS B 22 9.798 10.437 3.592 1.00 0.90 H new ATOM 0 HZ1 LYS B 22 11.607 9.559 2.406 1.00 0.99 H new ATOM 0 HZ2 LYS B 22 10.239 8.844 1.698 1.00 0.99 H new ATOM 0 HZ3 LYS B 22 11.032 10.122 0.911 1.00 0.99 H new ATOM 373 N ILE B 23 4.930 13.152 -1.335 1.00 0.42 N ATOM 374 CA ILE B 23 4.512 14.154 -2.319 1.00 0.46 C ATOM 375 C ILE B 23 3.664 15.272 -1.694 1.00 0.44 C ATOM 376 O ILE B 23 3.981 16.452 -1.841 1.00 0.55 O ATOM 377 CB ILE B 23 3.718 13.498 -3.456 1.00 0.50 C ATOM 378 CG1 ILE B 23 4.465 12.261 -3.936 1.00 0.54 C ATOM 379 CG2 ILE B 23 3.503 14.481 -4.600 1.00 0.62 C ATOM 380 CD1 ILE B 23 3.740 11.486 -5.004 1.00 0.64 C ATOM 0 H ILE B 23 4.448 12.256 -1.411 1.00 0.42 H new ATOM 0 HA ILE B 23 5.425 14.601 -2.712 1.00 0.46 H new ATOM 0 HB ILE B 23 2.735 13.203 -3.088 1.00 0.50 H new ATOM 0 HG12 ILE B 23 5.440 12.563 -4.319 1.00 0.54 H new ATOM 0 HG13 ILE B 23 4.646 11.605 -3.085 1.00 0.54 H new ATOM 0 HG21 ILE B 23 2.938 13.995 -5.396 1.00 0.62 H new ATOM 0 HG22 ILE B 23 2.948 15.346 -4.237 1.00 0.62 H new ATOM 0 HG23 ILE B 23 4.469 14.806 -4.987 1.00 0.62 H new ATOM 0 HD11 ILE B 23 4.336 10.620 -5.293 1.00 0.64 H new ATOM 0 HD12 ILE B 23 2.776 11.151 -4.620 1.00 0.64 H new ATOM 0 HD13 ILE B 23 3.582 12.124 -5.873 1.00 0.64 H new ATOM 392 N VAL B 24 2.584 14.903 -1.007 1.00 0.39 N ATOM 393 CA VAL B 24 1.706 15.893 -0.382 1.00 0.42 C ATOM 394 C VAL B 24 1.895 15.934 1.137 1.00 0.36 C ATOM 395 O VAL B 24 1.613 14.961 1.837 1.00 0.47 O ATOM 396 CB VAL B 24 0.221 15.605 -0.700 1.00 0.60 C ATOM 397 CG1 VAL B 24 -0.679 16.683 -0.111 1.00 0.68 C ATOM 398 CG2 VAL B 24 0.006 15.491 -2.203 1.00 0.81 C ATOM 0 H VAL B 24 2.297 13.934 -0.869 1.00 0.39 H new ATOM 0 HA VAL B 24 1.981 16.862 -0.798 1.00 0.42 H new ATOM 0 HB VAL B 24 -0.045 14.653 -0.241 1.00 0.60 H new ATOM 0 HG11 VAL B 24 -1.719 16.458 -0.348 1.00 0.68 H new ATOM 0 HG12 VAL B 24 -0.552 16.712 0.971 1.00 0.68 H new ATOM 0 HG13 VAL B 24 -0.412 17.651 -0.534 1.00 0.68 H new ATOM 0 HG21 VAL B 24 -1.046 15.288 -2.406 1.00 0.81 H new ATOM 0 HG22 VAL B 24 0.295 16.426 -2.684 1.00 0.81 H new ATOM 0 HG23 VAL B 24 0.615 14.677 -2.597 1.00 0.81 H new ATOM 408 N PRO B 25 2.369 17.074 1.669 1.00 0.41 N ATOM 409 CA PRO B 25 2.593 17.249 3.108 1.00 0.54 C ATOM 410 C PRO B 25 1.289 17.415 3.897 1.00 0.68 C ATOM 411 O PRO B 25 0.446 18.245 3.554 1.00 0.72 O ATOM 412 CB PRO B 25 3.433 18.537 3.196 1.00 0.71 C ATOM 413 CG PRO B 25 3.784 18.896 1.785 1.00 0.80 C ATOM 414 CD PRO B 25 2.723 18.283 0.921 1.00 0.57 C ATOM 0 HA PRO B 25 3.078 16.375 3.542 1.00 0.54 H new ATOM 0 HB2 PRO B 25 2.870 19.338 3.674 1.00 0.71 H new ATOM 0 HB3 PRO B 25 4.331 18.378 3.793 1.00 0.71 H new ATOM 0 HG2 PRO B 25 3.815 19.978 1.655 1.00 0.80 H new ATOM 0 HG3 PRO B 25 4.770 18.515 1.520 1.00 0.80 H new ATOM 0 HD2 PRO B 25 1.868 18.947 0.794 1.00 0.57 H new ATOM 0 HD3 PRO B 25 3.096 18.049 -0.076 1.00 0.57 H new ATOM 422 N PRO B 26 1.107 16.627 4.972 1.00 0.91 N ATOM 423 CA PRO B 26 -0.099 16.692 5.815 1.00 1.16 C ATOM 424 C PRO B 26 -0.270 18.057 6.493 1.00 1.28 C ATOM 425 O PRO B 26 -1.373 18.599 6.557 1.00 1.42 O ATOM 426 CB PRO B 26 0.132 15.597 6.866 1.00 1.47 C ATOM 427 CG PRO B 26 1.185 14.715 6.284 1.00 1.39 C ATOM 428 CD PRO B 26 2.055 15.611 5.453 1.00 1.06 C ATOM 0 HA PRO B 26 -1.007 16.552 5.228 1.00 1.16 H new ATOM 0 HB2 PRO B 26 0.456 16.024 7.815 1.00 1.47 H new ATOM 0 HB3 PRO B 26 -0.784 15.040 7.063 1.00 1.47 H new ATOM 0 HG2 PRO B 26 1.763 14.226 7.068 1.00 1.39 H new ATOM 0 HG3 PRO B 26 0.742 13.926 5.676 1.00 1.39 H new ATOM 0 HD2 PRO B 26 2.859 16.054 6.041 1.00 1.06 H new ATOM 0 HD3 PRO B 26 2.522 15.071 4.629 1.00 1.06 H new ATOM 436 N THR B 27 0.832 18.610 6.993 1.00 1.35 N ATOM 437 CA THR B 27 0.817 19.912 7.658 1.00 1.60 C ATOM 438 C THR B 27 0.841 21.062 6.642 1.00 1.57 C ATOM 439 O THR B 27 1.762 21.881 6.642 1.00 1.75 O ATOM 440 CB THR B 27 2.019 20.064 8.614 1.00 1.83 C ATOM 441 OG1 THR B 27 3.246 19.908 7.888 1.00 1.71 O ATOM 442 CG2 THR B 27 1.958 19.036 9.734 1.00 2.05 C ATOM 0 H THR B 27 1.753 18.174 6.950 1.00 1.35 H new ATOM 0 HA THR B 27 -0.109 19.961 8.231 1.00 1.60 H new ATOM 0 HB THR B 27 1.978 21.061 9.054 1.00 1.83 H new ATOM 0 HG1 THR B 27 3.303 20.595 7.191 1.00 1.71 H new ATOM 0 HG21 THR B 27 2.816 19.165 10.393 1.00 2.05 H new ATOM 0 HG22 THR B 27 1.039 19.173 10.304 1.00 2.05 H new ATOM 0 HG23 THR B 27 1.975 18.033 9.308 1.00 2.05 H new ATOM 450 N SER B 28 -0.172 21.117 5.779 1.00 1.48 N ATOM 451 CA SER B 28 -0.265 22.166 4.757 1.00 1.60 C ATOM 452 C SER B 28 -1.707 22.368 4.288 1.00 1.76 C ATOM 453 O SER B 28 -2.606 21.688 4.825 1.00 1.94 O ATOM 454 CB SER B 28 0.609 21.826 3.546 1.00 1.54 C ATOM 455 OG SER B 28 0.422 22.777 2.511 1.00 1.79 O ATOM 456 OXT SER B 28 -1.920 23.207 3.380 1.00 1.97 O ATOM 0 H SER B 28 -0.942 20.448 5.765 1.00 1.48 H new ATOM 0 HA SER B 28 0.089 23.089 5.217 1.00 1.60 H new ATOM 0 HB2 SER B 28 1.658 21.805 3.842 1.00 1.54 H new ATOM 0 HB3 SER B 28 0.361 20.830 3.180 1.00 1.54 H new ATOM 0 HG SER B 28 -0.259 23.427 2.783 1.00 1.79 H new TER 462 SER B 28