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+ -155:sc= -0.0883 (180deg=-0.593) USER MOD Single : B 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 MET CE :methyl -136:sc= -0.293 (180deg=-1.88) USER MOD Single : B 4 THR OG1 : rot 82:sc= 1.22 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.00717 USER MOD Single : B 8 SER OG : rot 101:sc= 1.27 USER MOD Single : B 14 THR OG1 : rot 58:sc= 1.25 USER MOD Single : B 21 SER OG : rot 180:sc= 0 USER MOD Single : B 22 LYS NZ :NH3+ -170:sc=-0.00536 (180deg=-0.123) USER MOD Single : B 27 THR OG1 : rot -15:sc= 0.865 USER MOD Single : B 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU B 1 4.150 -18.823 -2.448 1.00 0.80 N ATOM 2 CA GLU B 1 3.373 -17.841 -1.644 1.00 0.65 C ATOM 3 C GLU B 1 1.921 -17.772 -2.089 1.00 0.59 C ATOM 4 O GLU B 1 1.618 -17.357 -3.204 1.00 0.65 O ATOM 5 CB GLU B 1 4.036 -16.478 -1.794 1.00 0.63 C ATOM 6 CG GLU B 1 5.407 -16.408 -1.152 1.00 0.77 C ATOM 7 CD GLU B 1 6.196 -15.180 -1.573 1.00 0.85 C ATOM 8 OE1 GLU B 1 5.698 -14.412 -2.426 1.00 0.84 O ATOM 9 OE2 GLU B 1 7.316 -14.995 -1.058 1.00 1.03 O ATOM 0 H1 GLU B 1 4.963 -19.160 -1.893 1.00 0.80 H new ATOM 0 H2 GLU B 1 3.541 -19.629 -2.695 1.00 0.80 H new ATOM 0 H3 GLU B 1 4.490 -18.367 -3.319 1.00 0.80 H new ATOM 0 HA GLU B 1 3.370 -18.155 -0.600 1.00 0.65 H new ATOM 0 HB2 GLU B 1 4.125 -16.239 -2.854 1.00 0.63 H new ATOM 0 HB3 GLU B 1 3.394 -15.718 -1.349 1.00 0.63 H new ATOM 0 HG2 GLU B 1 5.295 -16.407 -0.068 1.00 0.77 H new ATOM 0 HG3 GLU B 1 5.971 -17.303 -1.414 1.00 0.77 H new ATOM 18 N LYS B 2 1.027 -18.181 -1.202 1.00 0.61 N ATOM 19 CA LYS B 2 -0.407 -18.168 -1.492 1.00 0.64 C ATOM 20 C LYS B 2 -0.988 -16.754 -1.390 1.00 0.53 C ATOM 21 O LYS B 2 -1.948 -16.415 -2.075 1.00 0.66 O ATOM 22 CB LYS B 2 -1.148 -19.111 -0.543 1.00 0.79 C ATOM 23 CG LYS B 2 -0.920 -18.799 0.925 1.00 0.84 C ATOM 24 CD LYS B 2 -1.756 -19.693 1.821 1.00 1.06 C ATOM 25 CE LYS B 2 -1.507 -19.383 3.286 1.00 1.21 C ATOM 26 NZ LYS B 2 -2.364 -20.200 4.181 1.00 1.45 N ATOM 0 H LYS B 2 1.265 -18.527 -0.273 1.00 0.61 H new ATOM 0 HA LYS B 2 -0.542 -18.512 -2.517 1.00 0.64 H new ATOM 0 HB2 LYS B 2 -2.216 -19.061 -0.755 1.00 0.79 H new ATOM 0 HB3 LYS B 2 -0.832 -20.135 -0.742 1.00 0.79 H new ATOM 0 HG2 LYS B 2 0.136 -18.927 1.165 1.00 0.84 H new ATOM 0 HG3 LYS B 2 -1.167 -17.755 1.119 1.00 0.84 H new ATOM 0 HD2 LYS B 2 -2.813 -19.557 1.592 1.00 1.06 H new ATOM 0 HD3 LYS B 2 -1.518 -20.738 1.621 1.00 1.06 H new ATOM 0 HE2 LYS B 2 -0.459 -19.566 3.522 1.00 1.21 H new ATOM 0 HE3 LYS B 2 -1.696 -18.325 3.470 1.00 1.21 H new ATOM 0 HZ1 LYS B 2 -2.162 -19.957 5.172 1.00 1.45 H new ATOM 0 HZ2 LYS B 2 -3.365 -20.007 3.974 1.00 1.45 H new ATOM 0 HZ3 LYS B 2 -2.166 -21.209 4.025 1.00 1.45 H new ATOM 40 N MET B 3 -0.405 -15.937 -0.519 1.00 0.44 N ATOM 41 CA MET B 3 -0.880 -14.564 -0.322 1.00 0.46 C ATOM 42 C MET B 3 0.100 -13.533 -0.890 1.00 0.36 C ATOM 43 O MET B 3 0.083 -12.365 -0.497 1.00 0.40 O ATOM 44 CB MET B 3 -1.084 -14.299 1.166 1.00 0.63 C ATOM 45 CG MET B 3 0.172 -14.537 1.985 1.00 0.70 C ATOM 46 SD MET B 3 0.053 -13.871 3.655 1.00 0.97 S ATOM 47 CE MET B 3 -0.145 -12.126 3.306 1.00 1.04 C ATOM 0 H MET B 3 0.393 -16.196 0.061 1.00 0.44 H new ATOM 0 HA MET B 3 -1.824 -14.462 -0.857 1.00 0.46 H new ATOM 0 HB2 MET B 3 -1.413 -13.269 1.305 1.00 0.63 H new ATOM 0 HB3 MET B 3 -1.882 -14.941 1.538 1.00 0.63 H new ATOM 0 HG2 MET B 3 0.368 -15.608 2.039 1.00 0.70 H new ATOM 0 HG3 MET B 3 1.023 -14.083 1.477 1.00 0.70 H new ATOM 0 HE1 MET B 3 0.489 -11.547 3.977 1.00 1.04 H new ATOM 0 HE2 MET B 3 0.141 -11.927 2.273 1.00 1.04 H new ATOM 0 HE3 MET B 3 -1.186 -11.841 3.455 1.00 1.04 H new ATOM 57 N THR B 4 0.952 -13.978 -1.806 1.00 0.32 N ATOM 58 CA THR B 4 1.961 -13.110 -2.432 1.00 0.32 C ATOM 59 C THR B 4 1.333 -11.894 -3.131 1.00 0.30 C ATOM 60 O THR B 4 1.901 -10.800 -3.126 1.00 0.33 O ATOM 61 CB THR B 4 2.833 -13.898 -3.439 1.00 0.41 C ATOM 62 OG1 THR B 4 3.996 -13.141 -3.787 1.00 0.55 O ATOM 63 CG2 THR B 4 2.062 -14.258 -4.702 1.00 0.47 C ATOM 0 H THR B 4 0.969 -14.942 -2.139 1.00 0.32 H new ATOM 0 HA THR B 4 2.593 -12.744 -1.623 1.00 0.32 H new ATOM 0 HB THR B 4 3.130 -14.826 -2.951 1.00 0.41 H new ATOM 0 HG1 THR B 4 4.677 -13.249 -3.090 1.00 0.55 H new ATOM 0 HG21 THR B 4 2.712 -14.810 -5.380 1.00 0.47 H new ATOM 0 HG22 THR B 4 1.203 -14.876 -4.440 1.00 0.47 H new ATOM 0 HG23 THR B 4 1.718 -13.346 -5.191 1.00 0.47 H new ATOM 71 N LEU B 5 0.159 -12.084 -3.722 1.00 0.31 N ATOM 72 CA LEU B 5 -0.533 -10.998 -4.408 1.00 0.36 C ATOM 73 C LEU B 5 -1.069 -9.967 -3.414 1.00 0.33 C ATOM 74 O LEU B 5 -0.941 -8.762 -3.622 1.00 0.36 O ATOM 75 CB LEU B 5 -1.680 -11.552 -5.254 1.00 0.46 C ATOM 76 CG LEU B 5 -1.264 -12.530 -6.355 1.00 0.57 C ATOM 77 CD1 LEU B 5 -2.487 -13.061 -7.086 1.00 0.71 C ATOM 78 CD2 LEU B 5 -0.307 -11.861 -7.331 1.00 0.70 C ATOM 0 H LEU B 5 -0.333 -12.977 -3.740 1.00 0.31 H new ATOM 0 HA LEU B 5 0.186 -10.501 -5.059 1.00 0.36 H new ATOM 0 HB2 LEU B 5 -2.388 -12.053 -4.594 1.00 0.46 H new ATOM 0 HB3 LEU B 5 -2.208 -10.716 -5.713 1.00 0.46 H new ATOM 0 HG LEU B 5 -0.748 -13.371 -5.891 1.00 0.57 H new ATOM 0 HD11 LEU B 5 -2.172 -13.755 -7.865 1.00 0.71 H new ATOM 0 HD12 LEU B 5 -3.137 -13.579 -6.380 1.00 0.71 H new ATOM 0 HD13 LEU B 5 -3.030 -12.231 -7.537 1.00 0.71 H new ATOM 0 HD21 LEU B 5 -0.022 -12.572 -8.107 1.00 0.70 H new ATOM 0 HD22 LEU B 5 -0.796 -11.001 -7.789 1.00 0.70 H new ATOM 0 HD23 LEU B 5 0.584 -11.530 -6.798 1.00 0.70 H new ATOM 90 N CYS B 6 -1.675 -10.451 -2.333 1.00 0.34 N ATOM 91 CA CYS B 6 -2.243 -9.580 -1.307 1.00 0.37 C ATOM 92 C CYS B 6 -1.187 -8.748 -0.603 1.00 0.33 C ATOM 93 O CYS B 6 -1.350 -7.546 -0.460 1.00 0.34 O ATOM 94 CB CYS B 6 -2.942 -10.389 -0.258 1.00 0.46 C ATOM 95 SG CYS B 6 -4.163 -11.561 -0.894 1.00 0.56 S ATOM 0 H CYS B 6 -1.786 -11.447 -2.144 1.00 0.34 H new ATOM 0 HA CYS B 6 -2.937 -8.919 -1.826 1.00 0.37 H new ATOM 0 HB2 CYS B 6 -2.195 -10.939 0.315 1.00 0.46 H new ATOM 0 HB3 CYS B 6 -3.438 -9.709 0.435 1.00 0.46 H new ATOM 0 HG CYS B 6 -4.702 -12.206 0.097 1.00 0.56 H new ATOM 101 N ILE B 7 -0.104 -9.387 -0.152 1.00 0.31 N ATOM 102 CA ILE B 7 0.969 -8.660 0.529 1.00 0.31 C ATOM 103 C ILE B 7 1.491 -7.589 -0.402 1.00 0.27 C ATOM 104 O ILE B 7 1.677 -6.446 0.005 1.00 0.27 O ATOM 105 CB ILE B 7 2.115 -9.597 1.009 1.00 0.37 C ATOM 106 CG1 ILE B 7 3.243 -8.803 1.674 1.00 0.46 C ATOM 107 CG2 ILE B 7 2.669 -10.430 -0.134 1.00 0.42 C ATOM 108 CD1 ILE B 7 2.899 -8.283 3.051 1.00 0.62 C ATOM 0 H ILE B 7 0.052 -10.391 -0.244 1.00 0.31 H new ATOM 0 HA ILE B 7 0.562 -8.204 1.431 1.00 0.31 H new ATOM 0 HB ILE B 7 1.684 -10.272 1.748 1.00 0.37 H new ATOM 0 HG12 ILE B 7 4.126 -9.437 1.747 1.00 0.46 H new ATOM 0 HG13 ILE B 7 3.507 -7.961 1.034 1.00 0.46 H new ATOM 0 HG21 ILE B 7 3.467 -11.072 0.238 1.00 0.42 H new ATOM 0 HG22 ILE B 7 1.874 -11.046 -0.554 1.00 0.42 H new ATOM 0 HG23 ILE B 7 3.064 -9.770 -0.907 1.00 0.42 H new ATOM 0 HD11 ILE B 7 3.748 -7.732 3.455 1.00 0.62 H new ATOM 0 HD12 ILE B 7 2.036 -7.621 2.985 1.00 0.62 H new ATOM 0 HD13 ILE B 7 2.665 -9.120 3.708 1.00 0.62 H new ATOM 120 N SER B 8 1.637 -7.947 -1.671 1.00 0.26 N ATOM 121 CA SER B 8 2.058 -6.997 -2.682 1.00 0.29 C ATOM 122 C SER B 8 1.032 -5.872 -2.795 1.00 0.29 C ATOM 123 O SER B 8 1.368 -4.753 -3.167 1.00 0.33 O ATOM 124 CB SER B 8 2.231 -7.681 -4.040 1.00 0.36 C ATOM 125 OG SER B 8 3.233 -8.683 -3.988 1.00 0.41 O ATOM 0 H SER B 8 1.469 -8.890 -2.021 1.00 0.26 H new ATOM 0 HA SER B 8 3.021 -6.583 -2.383 1.00 0.29 H new ATOM 0 HB2 SER B 8 1.285 -8.125 -4.349 1.00 0.36 H new ATOM 0 HB3 SER B 8 2.495 -6.938 -4.793 1.00 0.36 H new ATOM 0 HG SER B 8 2.811 -9.564 -3.909 1.00 0.41 H new ATOM 131 N VAL B 9 -0.228 -6.154 -2.462 1.00 0.30 N ATOM 132 CA VAL B 9 -1.248 -5.139 -2.538 1.00 0.36 C ATOM 133 C VAL B 9 -1.364 -4.338 -1.254 1.00 0.34 C ATOM 134 O VAL B 9 -1.592 -3.132 -1.298 1.00 0.38 O ATOM 135 CB VAL B 9 -2.592 -5.774 -2.931 1.00 0.44 C ATOM 136 CG1 VAL B 9 -3.763 -5.025 -2.339 1.00 0.55 C ATOM 137 CG2 VAL B 9 -2.717 -5.853 -4.445 1.00 0.56 C ATOM 0 H VAL B 9 -0.552 -7.067 -2.143 1.00 0.30 H new ATOM 0 HA VAL B 9 -0.956 -4.429 -3.312 1.00 0.36 H new ATOM 0 HB VAL B 9 -2.612 -6.784 -2.521 1.00 0.44 H new ATOM 0 HG11 VAL B 9 -4.693 -5.506 -2.641 1.00 0.55 H new ATOM 0 HG12 VAL B 9 -3.687 -5.032 -1.252 1.00 0.55 H new ATOM 0 HG13 VAL B 9 -3.755 -3.995 -2.697 1.00 0.55 H new ATOM 0 HG21 VAL B 9 -3.673 -6.305 -4.708 1.00 0.56 H new ATOM 0 HG22 VAL B 9 -2.661 -4.850 -4.868 1.00 0.56 H new ATOM 0 HG23 VAL B 9 -1.906 -6.461 -4.846 1.00 0.56 H new ATOM 147 N LEU B 10 -1.157 -4.976 -0.115 1.00 0.32 N ATOM 148 CA LEU B 10 -1.214 -4.247 1.136 1.00 0.34 C ATOM 149 C LEU B 10 -0.024 -3.312 1.178 1.00 0.29 C ATOM 150 O LEU B 10 -0.085 -2.212 1.733 1.00 0.31 O ATOM 151 CB LEU B 10 -1.283 -5.181 2.360 1.00 0.40 C ATOM 152 CG LEU B 10 -0.072 -6.080 2.627 1.00 0.42 C ATOM 153 CD1 LEU B 10 1.000 -5.336 3.413 1.00 0.49 C ATOM 154 CD2 LEU B 10 -0.511 -7.329 3.377 1.00 0.53 C ATOM 0 H LEU B 10 -0.953 -5.972 -0.031 1.00 0.32 H new ATOM 0 HA LEU B 10 -2.135 -3.667 1.185 1.00 0.34 H new ATOM 0 HB2 LEU B 10 -1.448 -4.566 3.245 1.00 0.40 H new ATOM 0 HB3 LEU B 10 -2.159 -5.820 2.248 1.00 0.40 H new ATOM 0 HG LEU B 10 0.359 -6.372 1.669 1.00 0.42 H new ATOM 0 HD11 LEU B 10 1.848 -5.998 3.588 1.00 0.49 H new ATOM 0 HD12 LEU B 10 1.330 -4.466 2.845 1.00 0.49 H new ATOM 0 HD13 LEU B 10 0.590 -5.010 4.369 1.00 0.49 H new ATOM 0 HD21 LEU B 10 0.355 -7.964 3.564 1.00 0.53 H new ATOM 0 HD22 LEU B 10 -0.963 -7.043 4.327 1.00 0.53 H new ATOM 0 HD23 LEU B 10 -1.240 -7.876 2.778 1.00 0.53 H new ATOM 166 N LEU B 11 1.051 -3.725 0.507 1.00 0.26 N ATOM 167 CA LEU B 11 2.214 -2.875 0.424 1.00 0.25 C ATOM 168 C LEU B 11 2.041 -1.880 -0.699 1.00 0.27 C ATOM 169 O LEU B 11 2.465 -0.749 -0.569 1.00 0.30 O ATOM 170 CB LEU B 11 3.524 -3.632 0.282 1.00 0.29 C ATOM 171 CG LEU B 11 3.642 -4.607 -0.891 1.00 0.30 C ATOM 172 CD1 LEU B 11 4.105 -3.889 -2.154 1.00 0.37 C ATOM 173 CD2 LEU B 11 4.612 -5.728 -0.543 1.00 0.37 C ATOM 0 H LEU B 11 1.131 -4.622 0.028 1.00 0.26 H new ATOM 0 HA LEU B 11 2.286 -2.351 1.377 1.00 0.25 H new ATOM 0 HB2 LEU B 11 4.329 -2.902 0.197 1.00 0.29 H new ATOM 0 HB3 LEU B 11 3.694 -4.189 1.203 1.00 0.29 H new ATOM 0 HG LEU B 11 2.656 -5.032 -1.082 1.00 0.30 H new ATOM 0 HD11 LEU B 11 4.181 -4.605 -2.972 1.00 0.37 H new ATOM 0 HD12 LEU B 11 3.386 -3.113 -2.416 1.00 0.37 H new ATOM 0 HD13 LEU B 11 5.080 -3.435 -1.978 1.00 0.37 H new ATOM 0 HD21 LEU B 11 4.689 -6.417 -1.384 1.00 0.37 H new ATOM 0 HD22 LEU B 11 5.594 -5.306 -0.328 1.00 0.37 H new ATOM 0 HD23 LEU B 11 4.248 -6.265 0.333 1.00 0.37 H new ATOM 185 N ALA B 12 1.385 -2.278 -1.797 1.00 0.30 N ATOM 186 CA ALA B 12 1.148 -1.331 -2.878 1.00 0.37 C ATOM 187 C ALA B 12 0.332 -0.188 -2.318 1.00 0.39 C ATOM 188 O ALA B 12 0.596 0.978 -2.604 1.00 0.44 O ATOM 189 CB ALA B 12 0.442 -1.983 -4.057 1.00 0.42 C ATOM 0 H ALA B 12 1.022 -3.218 -1.953 1.00 0.30 H new ATOM 0 HA ALA B 12 2.101 -0.965 -3.260 1.00 0.37 H new ATOM 0 HB1 ALA B 12 0.284 -1.243 -4.841 1.00 0.42 H new ATOM 0 HB2 ALA B 12 1.056 -2.796 -4.444 1.00 0.42 H new ATOM 0 HB3 ALA B 12 -0.521 -2.378 -3.732 1.00 0.42 H new ATOM 195 N LEU B 13 -0.617 -0.533 -1.451 1.00 0.37 N ATOM 196 CA LEU B 13 -1.419 0.476 -0.783 1.00 0.41 C ATOM 197 C LEU B 13 -0.527 1.294 0.152 1.00 0.36 C ATOM 198 O LEU B 13 -0.523 2.525 0.108 1.00 0.38 O ATOM 199 CB LEU B 13 -2.545 -0.189 -0.002 1.00 0.47 C ATOM 200 CG LEU B 13 -3.562 -0.936 -0.859 1.00 0.54 C ATOM 201 CD1 LEU B 13 -4.326 -1.935 -0.014 1.00 0.60 C ATOM 202 CD2 LEU B 13 -4.517 0.038 -1.532 1.00 0.66 C ATOM 0 H LEU B 13 -0.844 -1.495 -1.200 1.00 0.37 H new ATOM 0 HA LEU B 13 -1.861 1.142 -1.524 1.00 0.41 H new ATOM 0 HB2 LEU B 13 -2.110 -0.888 0.712 1.00 0.47 H new ATOM 0 HB3 LEU B 13 -3.068 0.573 0.576 1.00 0.47 H new ATOM 0 HG LEU B 13 -3.026 -1.478 -1.638 1.00 0.54 H new ATOM 0 HD11 LEU B 13 -5.049 -2.462 -0.637 1.00 0.60 H new ATOM 0 HD12 LEU B 13 -3.630 -2.653 0.419 1.00 0.60 H new ATOM 0 HD13 LEU B 13 -4.850 -1.410 0.785 1.00 0.60 H new ATOM 0 HD21 LEU B 13 -5.234 -0.516 -2.138 1.00 0.66 H new ATOM 0 HD22 LEU B 13 -5.050 0.609 -0.772 1.00 0.66 H new ATOM 0 HD23 LEU B 13 -3.953 0.719 -2.169 1.00 0.66 H new ATOM 214 N THR B 14 0.254 0.590 0.979 1.00 0.32 N ATOM 215 CA THR B 14 1.171 1.220 1.906 1.00 0.30 C ATOM 216 C THR B 14 2.166 2.138 1.188 1.00 0.28 C ATOM 217 O THR B 14 2.272 3.325 1.516 1.00 0.31 O ATOM 218 CB THR B 14 1.944 0.154 2.690 1.00 0.33 C ATOM 219 OG1 THR B 14 1.045 -0.663 3.451 1.00 0.37 O ATOM 220 CG2 THR B 14 2.932 0.809 3.611 1.00 0.40 C ATOM 0 H THR B 14 0.261 -0.429 1.017 1.00 0.32 H new ATOM 0 HA THR B 14 0.576 1.827 2.588 1.00 0.30 H new ATOM 0 HB THR B 14 2.476 -0.478 1.979 1.00 0.33 H new ATOM 0 HG1 THR B 14 0.392 -1.079 2.850 1.00 0.37 H new ATOM 0 HG21 THR B 14 3.477 0.044 4.164 1.00 0.40 H new ATOM 0 HG22 THR B 14 3.634 1.404 3.027 1.00 0.40 H new ATOM 0 HG23 THR B 14 2.403 1.456 4.311 1.00 0.40 H new ATOM 228 N VAL B 15 2.890 1.607 0.196 1.00 0.29 N ATOM 229 CA VAL B 15 3.827 2.406 -0.542 1.00 0.33 C ATOM 230 C VAL B 15 3.131 3.589 -1.198 1.00 0.35 C ATOM 231 O VAL B 15 3.619 4.715 -1.131 1.00 0.37 O ATOM 232 CB VAL B 15 4.530 1.595 -1.615 1.00 0.38 C ATOM 233 CG1 VAL B 15 5.384 2.527 -2.410 1.00 0.45 C ATOM 234 CG2 VAL B 15 5.356 0.479 -1.001 1.00 0.41 C ATOM 0 H VAL B 15 2.833 0.632 -0.100 1.00 0.29 H new ATOM 0 HA VAL B 15 4.568 2.765 0.173 1.00 0.33 H new ATOM 0 HB VAL B 15 3.796 1.119 -2.266 1.00 0.38 H new ATOM 0 HG11 VAL B 15 5.902 1.970 -3.190 1.00 0.45 H new ATOM 0 HG12 VAL B 15 4.758 3.294 -2.867 1.00 0.45 H new ATOM 0 HG13 VAL B 15 6.116 2.999 -1.754 1.00 0.45 H new ATOM 0 HG21 VAL B 15 5.849 -0.086 -1.792 1.00 0.41 H new ATOM 0 HG22 VAL B 15 6.108 0.906 -0.337 1.00 0.41 H new ATOM 0 HG23 VAL B 15 4.705 -0.185 -0.432 1.00 0.41 H new ATOM 244 N PHE B 16 1.976 3.335 -1.808 1.00 0.39 N ATOM 245 CA PHE B 16 1.205 4.408 -2.437 1.00 0.44 C ATOM 246 C PHE B 16 0.979 5.525 -1.418 1.00 0.40 C ATOM 247 O PHE B 16 1.116 6.705 -1.719 1.00 0.43 O ATOM 248 CB PHE B 16 -0.137 3.881 -2.959 1.00 0.50 C ATOM 249 CG PHE B 16 -0.952 4.903 -3.702 1.00 0.60 C ATOM 250 CD1 PHE B 16 -0.462 5.496 -4.855 1.00 0.70 C ATOM 251 CD2 PHE B 16 -2.208 5.269 -3.246 1.00 0.70 C ATOM 252 CE1 PHE B 16 -1.211 6.436 -5.538 1.00 0.82 C ATOM 253 CE2 PHE B 16 -2.960 6.207 -3.925 1.00 0.82 C ATOM 254 CZ PHE B 16 -2.461 6.791 -5.073 1.00 0.85 C ATOM 0 H PHE B 16 1.556 2.408 -1.881 1.00 0.39 H new ATOM 0 HA PHE B 16 1.764 4.798 -3.288 1.00 0.44 H new ATOM 0 HB2 PHE B 16 0.050 3.033 -3.617 1.00 0.50 H new ATOM 0 HB3 PHE B 16 -0.721 3.509 -2.117 1.00 0.50 H new ATOM 0 HD1 PHE B 16 0.515 5.221 -5.224 1.00 0.70 H new ATOM 0 HD2 PHE B 16 -2.603 4.815 -2.349 1.00 0.70 H new ATOM 0 HE1 PHE B 16 -0.818 6.892 -6.435 1.00 0.82 H new ATOM 0 HE2 PHE B 16 -3.938 6.484 -3.559 1.00 0.82 H new ATOM 0 HZ PHE B 16 -3.048 7.524 -5.606 1.00 0.85 H new ATOM 264 N LEU B 17 0.681 5.136 -0.194 1.00 0.36 N ATOM 265 CA LEU B 17 0.489 6.095 0.874 1.00 0.35 C ATOM 266 C LEU B 17 1.806 6.792 1.236 1.00 0.31 C ATOM 267 O LEU B 17 1.806 7.977 1.565 1.00 0.32 O ATOM 268 CB LEU B 17 -0.087 5.402 2.105 1.00 0.37 C ATOM 269 CG LEU B 17 -1.452 4.754 1.897 1.00 0.44 C ATOM 270 CD1 LEU B 17 -1.697 3.701 2.959 1.00 0.49 C ATOM 271 CD2 LEU B 17 -2.553 5.803 1.920 1.00 0.53 C ATOM 0 H LEU B 17 0.567 4.162 0.085 1.00 0.36 H new ATOM 0 HA LEU B 17 -0.213 6.852 0.525 1.00 0.35 H new ATOM 0 HB2 LEU B 17 0.616 4.637 2.435 1.00 0.37 H new ATOM 0 HB3 LEU B 17 -0.166 6.132 2.911 1.00 0.37 H new ATOM 0 HG LEU B 17 -1.463 4.272 0.919 1.00 0.44 H new ATOM 0 HD11 LEU B 17 -2.674 3.245 2.801 1.00 0.49 H new ATOM 0 HD12 LEU B 17 -0.925 2.934 2.896 1.00 0.49 H new ATOM 0 HD13 LEU B 17 -1.669 4.165 3.945 1.00 0.49 H new ATOM 0 HD21 LEU B 17 -3.519 5.320 1.770 1.00 0.53 H new ATOM 0 HD22 LEU B 17 -2.549 6.314 2.883 1.00 0.53 H new ATOM 0 HD23 LEU B 17 -2.382 6.528 1.124 1.00 0.53 H new ATOM 283 N LEU B 18 2.937 6.076 1.153 1.00 0.30 N ATOM 284 CA LEU B 18 4.203 6.646 1.467 1.00 0.30 C ATOM 285 C LEU B 18 4.544 7.735 0.470 1.00 0.33 C ATOM 286 O LEU B 18 4.959 8.842 0.835 1.00 0.35 O ATOM 287 CB LEU B 18 5.196 5.489 1.454 1.00 0.32 C ATOM 288 CG LEU B 18 6.213 5.426 0.321 1.00 0.39 C ATOM 289 CD1 LEU B 18 7.234 6.536 0.449 1.00 0.47 C ATOM 290 CD2 LEU B 18 6.907 4.074 0.309 1.00 0.43 C ATOM 0 H LEU B 18 2.973 5.098 0.867 1.00 0.30 H new ATOM 0 HA LEU B 18 4.217 7.131 2.443 1.00 0.30 H new ATOM 0 HB2 LEU B 18 5.746 5.512 2.395 1.00 0.32 H new ATOM 0 HB3 LEU B 18 4.625 4.560 1.441 1.00 0.32 H new ATOM 0 HG LEU B 18 5.680 5.558 -0.621 1.00 0.39 H new ATOM 0 HD11 LEU B 18 7.949 6.469 -0.371 1.00 0.47 H new ATOM 0 HD12 LEU B 18 6.729 7.501 0.413 1.00 0.47 H new ATOM 0 HD13 LEU B 18 7.761 6.438 1.398 1.00 0.47 H new ATOM 0 HD21 LEU B 18 7.631 4.044 -0.506 1.00 0.43 H new ATOM 0 HD22 LEU B 18 7.422 3.921 1.258 1.00 0.43 H new ATOM 0 HD23 LEU B 18 6.167 3.286 0.166 1.00 0.43 H new ATOM 302 N LEU B 19 4.379 7.402 -0.792 1.00 0.37 N ATOM 303 CA LEU B 19 4.681 8.342 -1.855 1.00 0.42 C ATOM 304 C LEU B 19 3.734 9.531 -1.838 1.00 0.43 C ATOM 305 O LEU B 19 4.188 10.661 -1.839 1.00 0.46 O ATOM 306 CB LEU B 19 4.733 7.649 -3.220 1.00 0.49 C ATOM 307 CG LEU B 19 3.613 6.657 -3.516 1.00 0.48 C ATOM 308 CD1 LEU B 19 2.449 7.334 -4.204 1.00 0.53 C ATOM 309 CD2 LEU B 19 4.130 5.517 -4.360 1.00 0.52 C ATOM 0 H LEU B 19 4.040 6.494 -1.108 1.00 0.37 H new ATOM 0 HA LEU B 19 5.679 8.740 -1.671 1.00 0.42 H new ATOM 0 HB2 LEU B 19 4.724 8.416 -3.994 1.00 0.49 H new ATOM 0 HB3 LEU B 19 5.685 7.125 -3.302 1.00 0.49 H new ATOM 0 HG LEU B 19 3.257 6.259 -2.566 1.00 0.48 H new ATOM 0 HD11 LEU B 19 1.667 6.601 -4.402 1.00 0.53 H new ATOM 0 HD12 LEU B 19 2.054 8.121 -3.562 1.00 0.53 H new ATOM 0 HD13 LEU B 19 2.785 7.768 -5.145 1.00 0.53 H new ATOM 0 HD21 LEU B 19 3.319 4.817 -4.563 1.00 0.52 H new ATOM 0 HD22 LEU B 19 4.516 5.907 -5.301 1.00 0.52 H new ATOM 0 HD23 LEU B 19 4.928 5.002 -3.826 1.00 0.52 H new ATOM 321 N ILE B 20 2.432 9.300 -1.772 1.00 0.42 N ATOM 322 CA ILE B 20 1.489 10.416 -1.702 1.00 0.44 C ATOM 323 C ILE B 20 1.738 11.231 -0.433 1.00 0.39 C ATOM 324 O ILE B 20 1.395 12.410 -0.356 1.00 0.42 O ATOM 325 CB ILE B 20 0.018 9.959 -1.727 1.00 0.48 C ATOM 326 CG1 ILE B 20 -0.348 9.188 -0.455 1.00 0.45 C ATOM 327 CG2 ILE B 20 -0.240 9.115 -2.954 1.00 0.55 C ATOM 328 CD1 ILE B 20 -1.811 8.808 -0.375 1.00 0.56 C ATOM 0 H ILE B 20 2.006 8.373 -1.765 1.00 0.42 H new ATOM 0 HA ILE B 20 1.660 11.026 -2.589 1.00 0.44 H new ATOM 0 HB ILE B 20 -0.614 10.846 -1.767 1.00 0.48 H new ATOM 0 HG12 ILE B 20 0.257 8.283 -0.402 1.00 0.45 H new ATOM 0 HG13 ILE B 20 -0.091 9.794 0.414 1.00 0.45 H new ATOM 0 HG21 ILE B 20 -1.282 8.796 -2.964 1.00 0.55 H new ATOM 0 HG22 ILE B 20 -0.031 9.701 -3.849 1.00 0.55 H new ATOM 0 HG23 ILE B 20 0.407 8.238 -2.935 1.00 0.55 H new ATOM 0 HD11 ILE B 20 -1.996 8.265 0.552 1.00 0.56 H new ATOM 0 HD12 ILE B 20 -2.423 9.710 -0.395 1.00 0.56 H new ATOM 0 HD13 ILE B 20 -2.069 8.175 -1.224 1.00 0.56 H new ATOM 340 N SER B 21 2.349 10.581 0.558 1.00 0.34 N ATOM 341 CA SER B 21 2.666 11.237 1.833 1.00 0.32 C ATOM 342 C SER B 21 3.793 12.242 1.665 1.00 0.32 C ATOM 343 O SER B 21 3.628 13.436 1.904 1.00 0.35 O ATOM 344 CB SER B 21 3.126 10.211 2.853 1.00 0.34 C ATOM 345 OG SER B 21 3.100 10.733 4.174 1.00 0.42 O ATOM 0 H SER B 21 2.635 9.603 0.506 1.00 0.34 H new ATOM 0 HA SER B 21 1.760 11.741 2.169 1.00 0.32 H new ATOM 0 HB2 SER B 21 2.486 9.331 2.797 1.00 0.34 H new ATOM 0 HB3 SER B 21 4.138 9.885 2.611 1.00 0.34 H new ATOM 0 HG SER B 21 3.401 10.045 4.804 1.00 0.42 H new ATOM 351 N LYS B 22 4.950 11.732 1.265 1.00 0.33 N ATOM 352 CA LYS B 22 6.123 12.551 1.070 1.00 0.37 C ATOM 353 C LYS B 22 5.989 13.424 -0.174 1.00 0.37 C ATOM 354 O LYS B 22 6.378 14.592 -0.177 1.00 0.43 O ATOM 355 CB LYS B 22 7.336 11.637 0.946 1.00 0.41 C ATOM 356 CG LYS B 22 8.422 11.911 1.971 1.00 0.49 C ATOM 357 CD LYS B 22 7.938 11.588 3.376 1.00 0.62 C ATOM 358 CE LYS B 22 9.017 11.848 4.416 1.00 0.83 C ATOM 359 NZ LYS B 22 10.183 10.938 4.249 1.00 0.91 N ATOM 0 H LYS B 22 5.095 10.741 1.069 1.00 0.33 H new ATOM 0 HA LYS B 22 6.240 13.218 1.924 1.00 0.37 H new ATOM 0 HB2 LYS B 22 7.010 10.602 1.045 1.00 0.41 H new ATOM 0 HB3 LYS B 22 7.758 11.744 -0.053 1.00 0.41 H new ATOM 0 HG2 LYS B 22 9.304 11.314 1.740 1.00 0.49 H new ATOM 0 HG3 LYS B 22 8.722 12.957 1.917 1.00 0.49 H new ATOM 0 HD2 LYS B 22 7.059 12.190 3.605 1.00 0.62 H new ATOM 0 HD3 LYS B 22 7.630 10.543 3.424 1.00 0.62 H new ATOM 0 HE2 LYS B 22 9.351 12.883 4.341 1.00 0.83 H new ATOM 0 HE3 LYS B 22 8.597 11.720 5.414 1.00 0.83 H new ATOM 0 HZ1 LYS B 22 10.815 11.029 5.070 1.00 0.91 H new ATOM 0 HZ2 LYS B 22 9.849 9.956 4.176 1.00 0.91 H new ATOM 0 HZ3 LYS B 22 10.701 11.192 3.384 1.00 0.91 H new ATOM 373 N ILE B 23 5.451 12.845 -1.239 1.00 0.36 N ATOM 374 CA ILE B 23 5.288 13.564 -2.500 1.00 0.40 C ATOM 375 C ILE B 23 3.902 14.204 -2.633 1.00 0.37 C ATOM 376 O ILE B 23 3.118 13.844 -3.513 1.00 0.50 O ATOM 377 CB ILE B 23 5.539 12.622 -3.686 1.00 0.48 C ATOM 378 CG1 ILE B 23 6.591 11.588 -3.286 1.00 0.49 C ATOM 379 CG2 ILE B 23 5.991 13.410 -4.909 1.00 0.63 C ATOM 380 CD1 ILE B 23 6.827 10.524 -4.323 1.00 0.58 C ATOM 0 H ILE B 23 5.120 11.880 -1.257 1.00 0.36 H new ATOM 0 HA ILE B 23 6.024 14.368 -2.505 1.00 0.40 H new ATOM 0 HB ILE B 23 4.613 12.110 -3.947 1.00 0.48 H new ATOM 0 HG12 ILE B 23 7.532 12.101 -3.085 1.00 0.49 H new ATOM 0 HG13 ILE B 23 6.283 11.112 -2.355 1.00 0.49 H new ATOM 0 HG21 ILE B 23 6.164 12.725 -5.739 1.00 0.63 H new ATOM 0 HG22 ILE B 23 5.219 14.128 -5.185 1.00 0.63 H new ATOM 0 HG23 ILE B 23 6.914 13.941 -4.679 1.00 0.63 H new ATOM 0 HD11 ILE B 23 7.586 9.829 -3.965 1.00 0.58 H new ATOM 0 HD12 ILE B 23 5.899 9.984 -4.508 1.00 0.58 H new ATOM 0 HD13 ILE B 23 7.167 10.988 -5.249 1.00 0.58 H new ATOM 392 N VAL B 24 3.608 15.163 -1.760 1.00 0.36 N ATOM 393 CA VAL B 24 2.323 15.862 -1.793 1.00 0.39 C ATOM 394 C VAL B 24 2.187 16.724 -3.054 1.00 0.44 C ATOM 395 O VAL B 24 3.131 17.403 -3.467 1.00 0.56 O ATOM 396 CB VAL B 24 2.114 16.752 -0.544 1.00 0.49 C ATOM 397 CG1 VAL B 24 1.904 15.893 0.691 1.00 0.63 C ATOM 398 CG2 VAL B 24 3.288 17.703 -0.340 1.00 0.66 C ATOM 0 H VAL B 24 4.239 15.475 -1.022 1.00 0.36 H new ATOM 0 HA VAL B 24 1.555 15.088 -1.801 1.00 0.39 H new ATOM 0 HB VAL B 24 1.220 17.354 -0.707 1.00 0.49 H new ATOM 0 HG11 VAL B 24 1.759 16.535 1.560 1.00 0.63 H new ATOM 0 HG12 VAL B 24 1.024 15.265 0.552 1.00 0.63 H new ATOM 0 HG13 VAL B 24 2.779 15.262 0.848 1.00 0.63 H new ATOM 0 HG21 VAL B 24 3.111 18.315 0.545 1.00 0.66 H new ATOM 0 HG22 VAL B 24 4.204 17.127 -0.206 1.00 0.66 H new ATOM 0 HG23 VAL B 24 3.389 18.348 -1.213 1.00 0.66 H new ATOM 408 N PRO B 25 1.007 16.703 -3.694 1.00 0.49 N ATOM 409 CA PRO B 25 0.770 17.481 -4.907 1.00 0.63 C ATOM 410 C PRO B 25 0.634 18.984 -4.629 1.00 0.62 C ATOM 411 O PRO B 25 -0.123 19.404 -3.749 1.00 0.62 O ATOM 412 CB PRO B 25 -0.535 16.904 -5.461 1.00 0.79 C ATOM 413 CG PRO B 25 -1.233 16.289 -4.291 1.00 0.87 C ATOM 414 CD PRO B 25 -0.173 15.919 -3.283 1.00 0.57 C ATOM 0 HA PRO B 25 1.605 17.406 -5.604 1.00 0.63 H new ATOM 0 HB2 PRO B 25 -1.146 17.684 -5.916 1.00 0.79 H new ATOM 0 HB3 PRO B 25 -0.338 16.161 -6.234 1.00 0.79 H new ATOM 0 HG2 PRO B 25 -1.948 16.989 -3.858 1.00 0.87 H new ATOM 0 HG3 PRO B 25 -1.796 15.408 -4.599 1.00 0.87 H new ATOM 0 HD2 PRO B 25 -0.484 16.169 -2.269 1.00 0.57 H new ATOM 0 HD3 PRO B 25 0.035 14.849 -3.298 1.00 0.57 H new ATOM 422 N PRO B 26 1.383 19.812 -5.384 1.00 0.85 N ATOM 423 CA PRO B 26 1.376 21.285 -5.240 1.00 1.04 C ATOM 424 C PRO B 26 0.065 21.941 -5.686 1.00 1.00 C ATOM 425 O PRO B 26 0.067 22.921 -6.432 1.00 1.22 O ATOM 426 CB PRO B 26 2.518 21.728 -6.156 1.00 1.35 C ATOM 427 CG PRO B 26 2.620 20.646 -7.174 1.00 1.45 C ATOM 428 CD PRO B 26 2.307 19.373 -6.443 1.00 1.10 C ATOM 0 HA PRO B 26 1.486 21.578 -4.196 1.00 1.04 H new ATOM 0 HB2 PRO B 26 2.304 22.691 -6.620 1.00 1.35 H new ATOM 0 HB3 PRO B 26 3.450 21.841 -5.602 1.00 1.35 H new ATOM 0 HG2 PRO B 26 1.919 20.811 -7.992 1.00 1.45 H new ATOM 0 HG3 PRO B 26 3.618 20.612 -7.611 1.00 1.45 H new ATOM 0 HD2 PRO B 26 1.846 18.635 -7.099 1.00 1.10 H new ATOM 0 HD3 PRO B 26 3.205 18.915 -6.029 1.00 1.10 H new ATOM 436 N THR B 27 -1.046 21.397 -5.223 1.00 0.85 N ATOM 437 CA THR B 27 -2.371 21.913 -5.558 1.00 0.98 C ATOM 438 C THR B 27 -3.402 21.371 -4.578 1.00 1.08 C ATOM 439 O THR B 27 -4.146 22.132 -3.963 1.00 1.32 O ATOM 440 CB THR B 27 -2.796 21.522 -6.997 1.00 1.09 C ATOM 441 OG1 THR B 27 -1.863 22.040 -7.955 1.00 1.24 O ATOM 442 CG2 THR B 27 -4.189 22.044 -7.320 1.00 1.33 C ATOM 0 H THR B 27 -1.061 20.586 -4.605 1.00 0.85 H new ATOM 0 HA THR B 27 -2.321 23.000 -5.496 1.00 0.98 H new ATOM 0 HB THR B 27 -2.807 20.433 -7.051 1.00 1.09 H new ATOM 0 HG1 THR B 27 -1.300 22.720 -7.529 1.00 1.24 H new ATOM 0 HG21 THR B 27 -4.460 21.754 -8.335 1.00 1.33 H new ATOM 0 HG22 THR B 27 -4.908 21.621 -6.618 1.00 1.33 H new ATOM 0 HG23 THR B 27 -4.198 23.131 -7.238 1.00 1.33 H new ATOM 450 N SER B 28 -3.418 20.042 -4.434 1.00 1.07 N ATOM 451 CA SER B 28 -4.342 19.352 -3.522 1.00 1.36 C ATOM 452 C SER B 28 -5.809 19.625 -3.868 1.00 1.69 C ATOM 453 O SER B 28 -6.169 19.508 -5.059 1.00 1.82 O ATOM 454 CB SER B 28 -4.063 19.752 -2.068 1.00 1.51 C ATOM 455 OG SER B 28 -2.746 19.385 -1.679 1.00 1.44 O ATOM 456 OXT SER B 28 -6.587 19.942 -2.940 1.00 2.02 O ATOM 0 H SER B 28 -2.795 19.415 -4.943 1.00 1.07 H new ATOM 0 HA SER B 28 -4.169 18.283 -3.642 1.00 1.36 H new ATOM 0 HB2 SER B 28 -4.193 20.828 -1.952 1.00 1.51 H new ATOM 0 HB3 SER B 28 -4.787 19.271 -1.410 1.00 1.51 H new ATOM 0 HG SER B 28 -2.593 19.653 -0.749 1.00 1.44 H new TER 462 SER B 28