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+ 139:sc= 0.0211 (180deg=0) USER MOD Single : B 2 LYS NZ :NH3+ -116:sc= 0.999 (180deg=-2.79!) USER MOD Single : B 3 MET CE :methyl -129:sc= -0.544 (180deg=-1.98) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 62:sc= 0.057 USER MOD Single : B 8 SER OG : rot 61:sc= 1.26 USER MOD Single : B 14 THR OG1 : rot 59:sc= 1.21 USER MOD Single : B 21 SER OG : rot 83:sc= 1.25 USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 THR OG1 : rot -13:sc= 0.929 USER MOD Single : B 28 SER OG : rot -3:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU B 1 3.579 -18.594 -0.365 1.00 1.24 N ATOM 2 CA GLU B 1 2.134 -18.559 -0.014 1.00 1.08 C ATOM 3 C GLU B 1 1.327 -17.764 -1.032 1.00 0.75 C ATOM 4 O GLU B 1 1.817 -16.806 -1.628 1.00 0.61 O ATOM 5 CB GLU B 1 1.972 -17.984 1.397 1.00 1.17 C ATOM 6 CG GLU B 1 0.521 -17.850 1.854 1.00 1.11 C ATOM 7 CD GLU B 1 -0.252 -19.160 1.843 1.00 1.36 C ATOM 8 OE1 GLU B 1 -0.259 -19.851 0.796 1.00 1.35 O ATOM 9 OE2 GLU B 1 -0.900 -19.483 2.859 1.00 1.65 O ATOM 0 H1 GLU B 1 4.149 -18.475 0.497 1.00 1.24 H new ATOM 0 H2 GLU B 1 3.807 -19.507 -0.807 1.00 1.24 H new ATOM 0 H3 GLU B 1 3.793 -17.824 -1.031 1.00 1.24 H new ATOM 0 HA GLU B 1 1.743 -19.576 -0.033 1.00 1.08 H new ATOM 0 HB2 GLU B 1 2.506 -18.622 2.101 1.00 1.17 H new ATOM 0 HB3 GLU B 1 2.445 -17.003 1.434 1.00 1.17 H new ATOM 0 HG2 GLU B 1 0.505 -17.438 2.863 1.00 1.11 H new ATOM 0 HG3 GLU B 1 0.012 -17.134 1.209 1.00 1.11 H new ATOM 18 N LYS B 2 0.080 -18.187 -1.214 1.00 0.81 N ATOM 19 CA LYS B 2 -0.853 -17.556 -2.145 1.00 0.77 C ATOM 20 C LYS B 2 -1.115 -16.093 -1.792 1.00 0.57 C ATOM 21 O LYS B 2 -1.609 -15.324 -2.616 1.00 0.72 O ATOM 22 CB LYS B 2 -2.163 -18.332 -2.119 1.00 1.08 C ATOM 23 CG LYS B 2 -2.695 -18.530 -0.711 1.00 1.15 C ATOM 24 CD LYS B 2 -3.674 -19.682 -0.629 1.00 1.55 C ATOM 25 CE LYS B 2 -3.906 -20.088 0.815 1.00 1.68 C ATOM 26 NZ LYS B 2 -2.719 -20.770 1.405 1.00 1.74 N ATOM 0 H LYS B 2 -0.316 -18.984 -0.716 1.00 0.81 H new ATOM 0 HA LYS B 2 -0.411 -17.574 -3.141 1.00 0.77 H new ATOM 0 HB2 LYS B 2 -2.907 -17.802 -2.714 1.00 1.08 H new ATOM 0 HB3 LYS B 2 -2.014 -19.305 -2.588 1.00 1.08 H new ATOM 0 HG2 LYS B 2 -1.862 -18.713 -0.032 1.00 1.15 H new ATOM 0 HG3 LYS B 2 -3.184 -17.615 -0.377 1.00 1.15 H new ATOM 0 HD2 LYS B 2 -4.620 -19.395 -1.088 1.00 1.55 H new ATOM 0 HD3 LYS B 2 -3.291 -20.532 -1.194 1.00 1.55 H new ATOM 0 HE2 LYS B 2 -4.146 -19.204 1.405 1.00 1.68 H new ATOM 0 HE3 LYS B 2 -4.769 -20.752 0.870 1.00 1.68 H new ATOM 0 HZ1 LYS B 2 -2.966 -21.751 1.645 1.00 1.74 H new ATOM 0 HZ2 LYS B 2 -1.940 -20.768 0.716 1.00 1.74 H new ATOM 0 HZ3 LYS B 2 -2.422 -20.267 2.266 1.00 1.74 H new ATOM 40 N MET B 3 -0.784 -15.714 -0.564 1.00 0.39 N ATOM 41 CA MET B 3 -0.999 -14.333 -0.117 1.00 0.40 C ATOM 42 C MET B 3 0.053 -13.373 -0.690 1.00 0.34 C ATOM 43 O MET B 3 0.074 -12.192 -0.340 1.00 0.40 O ATOM 44 CB MET B 3 -1.005 -14.237 1.410 1.00 0.56 C ATOM 45 CG MET B 3 0.317 -14.614 2.050 1.00 0.65 C ATOM 46 SD MET B 3 0.458 -14.045 3.756 1.00 1.06 S ATOM 47 CE MET B 3 0.345 -12.270 3.534 1.00 1.22 C ATOM 0 H MET B 3 -0.371 -16.330 0.136 1.00 0.39 H new ATOM 0 HA MET B 3 -1.977 -14.034 -0.495 1.00 0.40 H new ATOM 0 HB2 MET B 3 -1.261 -13.218 1.700 1.00 0.56 H new ATOM 0 HB3 MET B 3 -1.787 -14.887 1.803 1.00 0.56 H new ATOM 0 HG2 MET B 3 0.432 -15.698 2.023 1.00 0.65 H new ATOM 0 HG3 MET B 3 1.133 -14.192 1.463 1.00 0.65 H new ATOM 0 HE1 MET B 3 1.175 -11.785 4.048 1.00 1.22 H new ATOM 0 HE2 MET B 3 0.388 -12.033 2.471 1.00 1.22 H new ATOM 0 HE3 MET B 3 -0.597 -11.911 3.948 1.00 1.22 H new ATOM 57 N THR B 4 0.916 -13.883 -1.573 1.00 0.33 N ATOM 58 CA THR B 4 1.963 -13.067 -2.198 1.00 0.39 C ATOM 59 C THR B 4 1.369 -11.880 -2.961 1.00 0.39 C ATOM 60 O THR B 4 1.899 -10.771 -2.911 1.00 0.47 O ATOM 61 CB THR B 4 2.853 -13.901 -3.150 1.00 0.50 C ATOM 62 OG1 THR B 4 3.786 -13.049 -3.827 1.00 0.71 O ATOM 63 CG2 THR B 4 2.020 -14.661 -4.175 1.00 0.52 C ATOM 0 H THR B 4 0.911 -14.858 -1.872 1.00 0.33 H new ATOM 0 HA THR B 4 2.584 -12.689 -1.386 1.00 0.39 H new ATOM 0 HB THR B 4 3.393 -14.628 -2.543 1.00 0.50 H new ATOM 0 HG1 THR B 4 4.345 -13.587 -4.426 1.00 0.71 H new ATOM 0 HG21 THR B 4 2.679 -15.235 -4.826 1.00 0.52 H new ATOM 0 HG22 THR B 4 1.339 -15.338 -3.660 1.00 0.52 H new ATOM 0 HG23 THR B 4 1.445 -13.954 -4.773 1.00 0.52 H new ATOM 71 N LEU B 5 0.254 -12.109 -3.648 1.00 0.38 N ATOM 72 CA LEU B 5 -0.417 -11.048 -4.398 1.00 0.45 C ATOM 73 C LEU B 5 -1.042 -10.028 -3.442 1.00 0.40 C ATOM 74 O LEU B 5 -0.966 -8.819 -3.661 1.00 0.42 O ATOM 75 CB LEU B 5 -1.498 -11.642 -5.304 1.00 0.53 C ATOM 76 CG LEU B 5 -0.998 -12.652 -6.339 1.00 0.65 C ATOM 77 CD1 LEU B 5 -2.166 -13.240 -7.115 1.00 0.78 C ATOM 78 CD2 LEU B 5 -0.003 -12.000 -7.287 1.00 0.85 C ATOM 0 H LEU B 5 -0.205 -13.018 -3.702 1.00 0.38 H new ATOM 0 HA LEU B 5 0.325 -10.541 -5.015 1.00 0.45 H new ATOM 0 HB2 LEU B 5 -2.247 -12.128 -4.679 1.00 0.53 H new ATOM 0 HB3 LEU B 5 -1.999 -10.827 -5.827 1.00 0.53 H new ATOM 0 HG LEU B 5 -0.490 -13.460 -5.813 1.00 0.65 H new ATOM 0 HD11 LEU B 5 -1.793 -13.956 -7.847 1.00 0.78 H new ATOM 0 HD12 LEU B 5 -2.843 -13.745 -6.426 1.00 0.78 H new ATOM 0 HD13 LEU B 5 -2.700 -12.441 -7.629 1.00 0.78 H new ATOM 0 HD21 LEU B 5 0.341 -12.735 -8.015 1.00 0.85 H new ATOM 0 HD22 LEU B 5 -0.485 -11.172 -7.807 1.00 0.85 H new ATOM 0 HD23 LEU B 5 0.849 -11.626 -6.719 1.00 0.85 H new ATOM 90 N CYS B 6 -1.656 -10.535 -2.378 1.00 0.38 N ATOM 91 CA CYS B 6 -2.299 -9.689 -1.381 1.00 0.37 C ATOM 92 C CYS B 6 -1.303 -8.799 -0.663 1.00 0.34 C ATOM 93 O CYS B 6 -1.494 -7.596 -0.602 1.00 0.38 O ATOM 94 CB CYS B 6 -2.975 -10.525 -0.336 1.00 0.38 C ATOM 95 SG CYS B 6 -3.971 -11.889 -0.979 1.00 0.51 S ATOM 0 H CYS B 6 -1.721 -11.534 -2.184 1.00 0.38 H new ATOM 0 HA CYS B 6 -3.019 -9.075 -1.922 1.00 0.37 H new ATOM 0 HB2 CYS B 6 -2.215 -10.932 0.330 1.00 0.38 H new ATOM 0 HB3 CYS B 6 -3.615 -9.880 0.267 1.00 0.38 H new ATOM 0 HG CYS B 6 -3.207 -12.713 -1.633 1.00 0.51 H new ATOM 101 N ILE B 7 -0.238 -9.391 -0.109 1.00 0.32 N ATOM 102 CA ILE B 7 0.774 -8.601 0.594 1.00 0.33 C ATOM 103 C ILE B 7 1.354 -7.580 -0.359 1.00 0.35 C ATOM 104 O ILE B 7 1.593 -6.438 0.022 1.00 0.37 O ATOM 105 CB ILE B 7 1.891 -9.472 1.229 1.00 0.38 C ATOM 106 CG1 ILE B 7 2.855 -8.595 2.037 1.00 0.45 C ATOM 107 CG2 ILE B 7 2.647 -10.264 0.168 1.00 0.44 C ATOM 108 CD1 ILE B 7 3.921 -9.380 2.774 1.00 0.58 C ATOM 0 H ILE B 7 -0.058 -10.395 -0.133 1.00 0.32 H new ATOM 0 HA ILE B 7 0.285 -8.096 1.427 1.00 0.33 H new ATOM 0 HB ILE B 7 1.419 -10.187 1.903 1.00 0.38 H new ATOM 0 HG12 ILE B 7 3.338 -7.887 1.364 1.00 0.45 H new ATOM 0 HG13 ILE B 7 2.283 -8.011 2.758 1.00 0.45 H new ATOM 0 HG21 ILE B 7 3.422 -10.864 0.645 1.00 0.44 H new ATOM 0 HG22 ILE B 7 1.954 -10.920 -0.359 1.00 0.44 H new ATOM 0 HG23 ILE B 7 3.106 -9.576 -0.542 1.00 0.44 H new ATOM 0 HD11 ILE B 7 4.565 -8.693 3.323 1.00 0.58 H new ATOM 0 HD12 ILE B 7 3.447 -10.070 3.473 1.00 0.58 H new ATOM 0 HD13 ILE B 7 4.519 -9.943 2.057 1.00 0.58 H new ATOM 120 N SER B 8 1.492 -7.974 -1.623 1.00 0.39 N ATOM 121 CA SER B 8 1.958 -7.061 -2.651 1.00 0.45 C ATOM 122 C SER B 8 0.966 -5.911 -2.775 1.00 0.44 C ATOM 123 O SER B 8 1.333 -4.798 -3.132 1.00 0.49 O ATOM 124 CB SER B 8 2.118 -7.767 -4.000 1.00 0.54 C ATOM 125 OG SER B 8 3.133 -8.753 -3.945 1.00 0.58 O ATOM 0 H SER B 8 1.287 -8.917 -1.954 1.00 0.39 H new ATOM 0 HA SER B 8 2.939 -6.682 -2.363 1.00 0.45 H new ATOM 0 HB2 SER B 8 1.173 -8.230 -4.286 1.00 0.54 H new ATOM 0 HB3 SER B 8 2.360 -7.035 -4.770 1.00 0.54 H new ATOM 0 HG SER B 8 2.893 -9.433 -3.282 1.00 0.58 H new ATOM 131 N VAL B 9 -0.298 -6.167 -2.442 1.00 0.41 N ATOM 132 CA VAL B 9 -1.293 -5.127 -2.499 1.00 0.44 C ATOM 133 C VAL B 9 -1.335 -4.334 -1.197 1.00 0.40 C ATOM 134 O VAL B 9 -1.522 -3.123 -1.213 1.00 0.43 O ATOM 135 CB VAL B 9 -2.668 -5.728 -2.849 1.00 0.50 C ATOM 136 CG1 VAL B 9 -3.796 -4.998 -2.153 1.00 0.58 C ATOM 137 CG2 VAL B 9 -2.879 -5.730 -4.355 1.00 0.66 C ATOM 0 H VAL B 9 -0.643 -7.077 -2.135 1.00 0.41 H new ATOM 0 HA VAL B 9 -1.022 -4.426 -3.288 1.00 0.44 H new ATOM 0 HB VAL B 9 -2.678 -6.757 -2.491 1.00 0.50 H new ATOM 0 HG11 VAL B 9 -4.748 -5.453 -2.427 1.00 0.58 H new ATOM 0 HG12 VAL B 9 -3.660 -5.063 -1.073 1.00 0.58 H new ATOM 0 HG13 VAL B 9 -3.794 -3.951 -2.457 1.00 0.58 H new ATOM 0 HG21 VAL B 9 -3.855 -6.158 -4.585 1.00 0.66 H new ATOM 0 HG22 VAL B 9 -2.833 -4.708 -4.730 1.00 0.66 H new ATOM 0 HG23 VAL B 9 -2.100 -6.326 -4.831 1.00 0.66 H new ATOM 147 N LEU B 10 -1.098 -4.998 -0.079 1.00 0.37 N ATOM 148 CA LEU B 10 -1.070 -4.311 1.208 1.00 0.36 C ATOM 149 C LEU B 10 0.069 -3.320 1.177 1.00 0.34 C ATOM 150 O LEU B 10 0.002 -2.221 1.734 1.00 0.36 O ATOM 151 CB LEU B 10 -0.855 -5.295 2.360 1.00 0.38 C ATOM 152 CG LEU B 10 -1.618 -6.607 2.238 1.00 0.41 C ATOM 153 CD1 LEU B 10 -1.274 -7.540 3.393 1.00 0.46 C ATOM 154 CD2 LEU B 10 -3.120 -6.360 2.182 1.00 0.49 C ATOM 0 H LEU B 10 -0.923 -6.002 -0.032 1.00 0.37 H new ATOM 0 HA LEU B 10 -2.025 -3.812 1.371 1.00 0.36 H new ATOM 0 HB2 LEU B 10 0.210 -5.517 2.434 1.00 0.38 H new ATOM 0 HB3 LEU B 10 -1.145 -4.809 3.292 1.00 0.38 H new ATOM 0 HG LEU B 10 -1.317 -7.086 1.306 1.00 0.41 H new ATOM 0 HD11 LEU B 10 -1.830 -8.471 3.286 1.00 0.46 H new ATOM 0 HD12 LEU B 10 -0.205 -7.752 3.383 1.00 0.46 H new ATOM 0 HD13 LEU B 10 -1.541 -7.064 4.337 1.00 0.46 H new ATOM 0 HD21 LEU B 10 -3.642 -7.313 2.095 1.00 0.49 H new ATOM 0 HD22 LEU B 10 -3.440 -5.853 3.092 1.00 0.49 H new ATOM 0 HD23 LEU B 10 -3.354 -5.737 1.319 1.00 0.49 H new ATOM 166 N LEU B 11 1.109 -3.714 0.462 1.00 0.35 N ATOM 167 CA LEU B 11 2.260 -2.858 0.312 1.00 0.37 C ATOM 168 C LEU B 11 2.056 -1.883 -0.823 1.00 0.37 C ATOM 169 O LEU B 11 2.498 -0.758 -0.727 1.00 0.38 O ATOM 170 CB LEU B 11 3.564 -3.622 0.154 1.00 0.41 C ATOM 171 CG LEU B 11 3.638 -4.643 -0.982 1.00 0.44 C ATOM 172 CD1 LEU B 11 4.099 -3.982 -2.274 1.00 0.51 C ATOM 173 CD2 LEU B 11 4.582 -5.776 -0.606 1.00 0.50 C ATOM 0 H LEU B 11 1.175 -4.612 -0.017 1.00 0.35 H new ATOM 0 HA LEU B 11 2.353 -2.300 1.243 1.00 0.37 H new ATOM 0 HB2 LEU B 11 4.366 -2.898 0.011 1.00 0.41 H new ATOM 0 HB3 LEU B 11 3.767 -4.142 1.090 1.00 0.41 H new ATOM 0 HG LEU B 11 2.640 -5.051 -1.143 1.00 0.44 H new ATOM 0 HD11 LEU B 11 4.144 -4.727 -3.068 1.00 0.51 H new ATOM 0 HD12 LEU B 11 3.395 -3.197 -2.552 1.00 0.51 H new ATOM 0 HD13 LEU B 11 5.088 -3.547 -2.128 1.00 0.51 H new ATOM 0 HD21 LEU B 11 4.627 -6.498 -1.422 1.00 0.50 H new ATOM 0 HD22 LEU B 11 5.578 -5.374 -0.422 1.00 0.50 H new ATOM 0 HD23 LEU B 11 4.217 -6.269 0.295 1.00 0.50 H new ATOM 185 N ALA B 12 1.358 -2.287 -1.888 1.00 0.41 N ATOM 186 CA ALA B 12 1.098 -1.349 -2.971 1.00 0.44 C ATOM 187 C ALA B 12 0.328 -0.183 -2.390 1.00 0.41 C ATOM 188 O ALA B 12 0.634 0.975 -2.662 1.00 0.43 O ATOM 189 CB ALA B 12 0.335 -2.004 -4.115 1.00 0.50 C ATOM 0 H ALA B 12 0.977 -3.224 -2.018 1.00 0.41 H new ATOM 0 HA ALA B 12 2.040 -1.005 -3.398 1.00 0.44 H new ATOM 0 HB1 ALA B 12 0.161 -1.271 -4.903 1.00 0.50 H new ATOM 0 HB2 ALA B 12 0.919 -2.834 -4.514 1.00 0.50 H new ATOM 0 HB3 ALA B 12 -0.621 -2.377 -3.748 1.00 0.50 H new ATOM 195 N LEU B 13 -0.629 -0.503 -1.523 1.00 0.39 N ATOM 196 CA LEU B 13 -1.388 0.516 -0.838 1.00 0.39 C ATOM 197 C LEU B 13 -0.475 1.299 0.109 1.00 0.35 C ATOM 198 O LEU B 13 -0.453 2.528 0.082 1.00 0.35 O ATOM 199 CB LEU B 13 -2.541 -0.128 -0.081 1.00 0.42 C ATOM 200 CG LEU B 13 -3.799 -0.351 -0.915 1.00 0.47 C ATOM 201 CD1 LEU B 13 -3.554 -1.273 -2.097 1.00 0.49 C ATOM 202 CD2 LEU B 13 -4.915 -0.890 -0.046 1.00 0.57 C ATOM 0 H LEU B 13 -0.890 -1.460 -1.285 1.00 0.39 H new ATOM 0 HA LEU B 13 -1.801 1.216 -1.565 1.00 0.39 H new ATOM 0 HB2 LEU B 13 -2.208 -1.087 0.315 1.00 0.42 H new ATOM 0 HB3 LEU B 13 -2.793 0.500 0.774 1.00 0.42 H new ATOM 0 HG LEU B 13 -4.093 0.617 -1.321 1.00 0.47 H new ATOM 0 HD11 LEU B 13 -4.480 -1.399 -2.658 1.00 0.49 H new ATOM 0 HD12 LEU B 13 -2.793 -0.839 -2.746 1.00 0.49 H new ATOM 0 HD13 LEU B 13 -3.213 -2.244 -1.737 1.00 0.49 H new ATOM 0 HD21 LEU B 13 -5.807 -1.045 -0.653 1.00 0.57 H new ATOM 0 HD22 LEU B 13 -4.607 -1.838 0.395 1.00 0.57 H new ATOM 0 HD23 LEU B 13 -5.136 -0.176 0.747 1.00 0.57 H new ATOM 214 N THR B 14 0.307 0.578 0.920 1.00 0.34 N ATOM 215 CA THR B 14 1.237 1.197 1.845 1.00 0.32 C ATOM 216 C THR B 14 2.243 2.100 1.116 1.00 0.30 C ATOM 217 O THR B 14 2.384 3.283 1.450 1.00 0.29 O ATOM 218 CB THR B 14 1.999 0.122 2.628 1.00 0.37 C ATOM 219 OG1 THR B 14 1.097 -0.655 3.428 1.00 0.43 O ATOM 220 CG2 THR B 14 3.031 0.763 3.508 1.00 0.44 C ATOM 0 H THR B 14 0.307 -0.442 0.947 1.00 0.34 H new ATOM 0 HA THR B 14 0.655 1.813 2.531 1.00 0.32 H new ATOM 0 HB THR B 14 2.492 -0.539 1.915 1.00 0.37 H new ATOM 0 HG1 THR B 14 0.429 -1.079 2.850 1.00 0.43 H new ATOM 0 HG21 THR B 14 3.568 -0.008 4.061 1.00 0.44 H new ATOM 0 HG22 THR B 14 3.734 1.325 2.894 1.00 0.44 H new ATOM 0 HG23 THR B 14 2.542 1.438 4.210 1.00 0.44 H new ATOM 228 N VAL B 15 2.931 1.559 0.105 1.00 0.31 N ATOM 229 CA VAL B 15 3.870 2.339 -0.650 1.00 0.32 C ATOM 230 C VAL B 15 3.182 3.546 -1.268 1.00 0.30 C ATOM 231 O VAL B 15 3.664 4.669 -1.140 1.00 0.30 O ATOM 232 CB VAL B 15 4.508 1.513 -1.758 1.00 0.36 C ATOM 233 CG1 VAL B 15 5.285 2.434 -2.644 1.00 0.46 C ATOM 234 CG2 VAL B 15 5.398 0.426 -1.183 1.00 0.38 C ATOM 0 H VAL B 15 2.844 0.588 -0.195 1.00 0.31 H new ATOM 0 HA VAL B 15 4.648 2.670 0.038 1.00 0.32 H new ATOM 0 HB VAL B 15 3.733 1.013 -2.339 1.00 0.36 H new ATOM 0 HG11 VAL B 15 5.751 1.861 -3.446 1.00 0.46 H new ATOM 0 HG12 VAL B 15 4.614 3.178 -3.073 1.00 0.46 H new ATOM 0 HG13 VAL B 15 6.057 2.935 -2.060 1.00 0.46 H new ATOM 0 HG21 VAL B 15 5.841 -0.149 -1.996 1.00 0.38 H new ATOM 0 HG22 VAL B 15 6.189 0.881 -0.587 1.00 0.38 H new ATOM 0 HG23 VAL B 15 4.804 -0.235 -0.553 1.00 0.38 H new ATOM 244 N PHE B 16 2.039 3.311 -1.913 1.00 0.31 N ATOM 245 CA PHE B 16 1.273 4.403 -2.517 1.00 0.30 C ATOM 246 C PHE B 16 1.078 5.509 -1.483 1.00 0.27 C ATOM 247 O PHE B 16 1.270 6.693 -1.769 1.00 0.27 O ATOM 248 CB PHE B 16 -0.083 3.903 -3.026 1.00 0.35 C ATOM 249 CG PHE B 16 -0.875 4.938 -3.775 1.00 0.36 C ATOM 250 CD1 PHE B 16 -0.330 5.588 -4.872 1.00 0.48 C ATOM 251 CD2 PHE B 16 -2.164 5.259 -3.382 1.00 0.53 C ATOM 252 CE1 PHE B 16 -1.058 6.538 -5.563 1.00 0.61 C ATOM 253 CE2 PHE B 16 -2.896 6.208 -4.070 1.00 0.67 C ATOM 254 CZ PHE B 16 -2.342 6.848 -5.160 1.00 0.66 C ATOM 0 H PHE B 16 1.626 2.386 -2.030 1.00 0.31 H new ATOM 0 HA PHE B 16 1.825 4.795 -3.371 1.00 0.30 H new ATOM 0 HB2 PHE B 16 0.079 3.044 -3.677 1.00 0.35 H new ATOM 0 HB3 PHE B 16 -0.672 3.554 -2.178 1.00 0.35 H new ATOM 0 HD1 PHE B 16 0.674 5.349 -5.190 1.00 0.48 H new ATOM 0 HD2 PHE B 16 -2.602 4.762 -2.529 1.00 0.53 H new ATOM 0 HE1 PHE B 16 -0.624 7.037 -6.417 1.00 0.61 H new ATOM 0 HE2 PHE B 16 -3.901 6.449 -3.755 1.00 0.67 H new ATOM 0 HZ PHE B 16 -2.912 7.591 -5.698 1.00 0.66 H new ATOM 264 N LEU B 17 0.752 5.108 -0.260 1.00 0.26 N ATOM 265 CA LEU B 17 0.591 6.056 0.817 1.00 0.24 C ATOM 266 C LEU B 17 1.913 6.751 1.131 1.00 0.22 C ATOM 267 O LEU B 17 1.918 7.925 1.494 1.00 0.22 O ATOM 268 CB LEU B 17 0.054 5.362 2.066 1.00 0.28 C ATOM 269 CG LEU B 17 -1.325 4.725 1.910 1.00 0.34 C ATOM 270 CD1 LEU B 17 -1.528 3.656 2.965 1.00 0.38 C ATOM 271 CD2 LEU B 17 -2.415 5.780 2.004 1.00 0.48 C ATOM 0 H LEU B 17 0.596 4.135 0.002 1.00 0.26 H new ATOM 0 HA LEU B 17 -0.128 6.810 0.497 1.00 0.24 H new ATOM 0 HB2 LEU B 17 0.762 4.590 2.367 1.00 0.28 H new ATOM 0 HB3 LEU B 17 0.012 6.089 2.877 1.00 0.28 H new ATOM 0 HG LEU B 17 -1.384 4.260 0.926 1.00 0.34 H new ATOM 0 HD11 LEU B 17 -2.515 3.208 2.844 1.00 0.38 H new ATOM 0 HD12 LEU B 17 -0.764 2.886 2.855 1.00 0.38 H new ATOM 0 HD13 LEU B 17 -1.451 4.104 3.956 1.00 0.38 H new ATOM 0 HD21 LEU B 17 -3.390 5.307 1.890 1.00 0.48 H new ATOM 0 HD22 LEU B 17 -2.362 6.273 2.975 1.00 0.48 H new ATOM 0 HD23 LEU B 17 -2.276 6.518 1.214 1.00 0.48 H new ATOM 283 N LEU B 18 3.042 6.052 0.959 1.00 0.24 N ATOM 284 CA LEU B 18 4.313 6.628 1.212 1.00 0.25 C ATOM 285 C LEU B 18 4.558 7.798 0.277 1.00 0.22 C ATOM 286 O LEU B 18 4.900 8.897 0.726 1.00 0.25 O ATOM 287 CB LEU B 18 5.333 5.508 1.054 1.00 0.30 C ATOM 288 CG LEU B 18 6.312 5.598 -0.103 1.00 0.34 C ATOM 289 CD1 LEU B 18 7.292 6.728 0.112 1.00 0.38 C ATOM 290 CD2 LEU B 18 7.052 4.283 -0.280 1.00 0.42 C ATOM 0 H LEU B 18 3.072 5.083 0.643 1.00 0.24 H new ATOM 0 HA LEU B 18 4.386 7.043 2.217 1.00 0.25 H new ATOM 0 HB2 LEU B 18 5.910 5.448 1.977 1.00 0.30 H new ATOM 0 HB3 LEU B 18 4.787 4.569 0.958 1.00 0.30 H new ATOM 0 HG LEU B 18 5.746 5.802 -1.012 1.00 0.34 H new ATOM 0 HD11 LEU B 18 7.984 6.774 -0.729 1.00 0.38 H new ATOM 0 HD12 LEU B 18 6.750 7.670 0.188 1.00 0.38 H new ATOM 0 HD13 LEU B 18 7.850 6.555 1.032 1.00 0.38 H new ATOM 0 HD21 LEU B 18 7.749 4.367 -1.114 1.00 0.42 H new ATOM 0 HD22 LEU B 18 7.603 4.050 0.631 1.00 0.42 H new ATOM 0 HD23 LEU B 18 6.336 3.487 -0.485 1.00 0.42 H new ATOM 302 N LEU B 19 4.409 7.572 -1.022 1.00 0.23 N ATOM 303 CA LEU B 19 4.661 8.661 -1.950 1.00 0.24 C ATOM 304 C LEU B 19 3.596 9.757 -1.893 1.00 0.23 C ATOM 305 O LEU B 19 3.930 10.924 -2.028 1.00 0.25 O ATOM 306 CB LEU B 19 4.995 8.214 -3.392 1.00 0.28 C ATOM 307 CG LEU B 19 4.054 7.275 -4.160 1.00 0.32 C ATOM 308 CD1 LEU B 19 4.084 5.875 -3.612 1.00 0.40 C ATOM 309 CD2 LEU B 19 2.635 7.808 -4.237 1.00 0.36 C ATOM 0 H LEU B 19 4.128 6.686 -1.441 1.00 0.23 H new ATOM 0 HA LEU B 19 5.583 9.115 -1.588 1.00 0.24 H new ATOM 0 HB2 LEU B 19 5.104 9.118 -3.991 1.00 0.28 H new ATOM 0 HB3 LEU B 19 5.972 7.733 -3.360 1.00 0.28 H new ATOM 0 HG LEU B 19 4.433 7.235 -5.181 1.00 0.32 H new ATOM 0 HD11 LEU B 19 3.404 5.245 -4.185 1.00 0.40 H new ATOM 0 HD12 LEU B 19 5.096 5.477 -3.686 1.00 0.40 H new ATOM 0 HD13 LEU B 19 3.774 5.887 -2.567 1.00 0.40 H new ATOM 0 HD21 LEU B 19 2.012 7.105 -4.790 1.00 0.36 H new ATOM 0 HD22 LEU B 19 2.237 7.930 -3.230 1.00 0.36 H new ATOM 0 HD23 LEU B 19 2.635 8.772 -4.746 1.00 0.36 H new ATOM 321 N ILE B 20 2.334 9.421 -1.637 1.00 0.23 N ATOM 322 CA ILE B 20 1.317 10.460 -1.522 1.00 0.24 C ATOM 323 C ILE B 20 1.555 11.259 -0.244 1.00 0.25 C ATOM 324 O ILE B 20 1.116 12.399 -0.109 1.00 0.30 O ATOM 325 CB ILE B 20 -0.119 9.904 -1.517 1.00 0.27 C ATOM 326 CG1 ILE B 20 -0.415 9.127 -0.234 1.00 0.30 C ATOM 327 CG2 ILE B 20 -0.336 9.030 -2.731 1.00 0.33 C ATOM 328 CD1 ILE B 20 -1.854 8.674 -0.120 1.00 0.39 C ATOM 0 H ILE B 20 1.998 8.466 -1.509 1.00 0.23 H new ATOM 0 HA ILE B 20 1.409 11.096 -2.403 1.00 0.24 H new ATOM 0 HB ILE B 20 -0.810 10.746 -1.555 1.00 0.27 H new ATOM 0 HG12 ILE B 20 0.237 8.254 -0.189 1.00 0.30 H new ATOM 0 HG13 ILE B 20 -0.170 9.752 0.625 1.00 0.30 H new ATOM 0 HG21 ILE B 20 -1.354 8.640 -2.721 1.00 0.33 H new ATOM 0 HG22 ILE B 20 -0.182 9.619 -3.635 1.00 0.33 H new ATOM 0 HG23 ILE B 20 0.371 8.200 -2.713 1.00 0.33 H new ATOM 0 HD11 ILE B 20 -1.991 8.129 0.814 1.00 0.39 H new ATOM 0 HD12 ILE B 20 -2.511 9.543 -0.133 1.00 0.39 H new ATOM 0 HD13 ILE B 20 -2.098 8.022 -0.959 1.00 0.39 H new ATOM 340 N SER B 21 2.266 10.636 0.693 1.00 0.23 N ATOM 341 CA SER B 21 2.590 11.278 1.970 1.00 0.27 C ATOM 342 C SER B 21 3.784 12.210 1.850 1.00 0.29 C ATOM 343 O SER B 21 3.697 13.400 2.148 1.00 0.35 O ATOM 344 CB SER B 21 2.940 10.239 3.017 1.00 0.30 C ATOM 345 OG SER B 21 1.795 9.534 3.460 1.00 0.35 O ATOM 0 H SER B 21 2.630 9.688 0.595 1.00 0.23 H new ATOM 0 HA SER B 21 1.705 11.845 2.259 1.00 0.27 H new ATOM 0 HB2 SER B 21 3.663 9.536 2.604 1.00 0.30 H new ATOM 0 HB3 SER B 21 3.419 10.726 3.867 1.00 0.30 H new ATOM 0 HG SER B 21 1.590 8.813 2.829 1.00 0.35 H new ATOM 351 N LYS B 22 4.913 11.642 1.438 1.00 0.29 N ATOM 352 CA LYS B 22 6.143 12.386 1.296 1.00 0.33 C ATOM 353 C LYS B 22 6.052 13.378 0.145 1.00 0.34 C ATOM 354 O LYS B 22 6.516 14.514 0.244 1.00 0.43 O ATOM 355 CB LYS B 22 7.285 11.403 1.066 1.00 0.37 C ATOM 356 CG LYS B 22 8.404 11.512 2.087 1.00 0.50 C ATOM 357 CD LYS B 22 7.916 11.128 3.475 1.00 0.63 C ATOM 358 CE LYS B 22 9.025 11.224 4.510 1.00 0.86 C ATOM 359 NZ LYS B 22 8.551 10.836 5.868 1.00 1.14 N ATOM 0 H LYS B 22 4.993 10.654 1.196 1.00 0.29 H new ATOM 0 HA LYS B 22 6.325 12.958 2.206 1.00 0.33 H new ATOM 0 HB2 LYS B 22 6.887 10.388 1.084 1.00 0.37 H new ATOM 0 HB3 LYS B 22 7.697 11.566 0.070 1.00 0.37 H new ATOM 0 HG2 LYS B 22 9.231 10.864 1.796 1.00 0.50 H new ATOM 0 HG3 LYS B 22 8.789 12.532 2.102 1.00 0.50 H new ATOM 0 HD2 LYS B 22 7.092 11.780 3.764 1.00 0.63 H new ATOM 0 HD3 LYS B 22 7.525 10.111 3.454 1.00 0.63 H new ATOM 0 HE2 LYS B 22 9.853 10.579 4.216 1.00 0.86 H new ATOM 0 HE3 LYS B 22 9.409 12.244 4.537 1.00 0.86 H new ATOM 0 HZ1 LYS B 22 9.336 10.915 6.545 1.00 1.14 H new ATOM 0 HZ2 LYS B 22 7.778 11.468 6.159 1.00 1.14 H new ATOM 0 HZ3 LYS B 22 8.208 9.855 5.849 1.00 1.14 H new ATOM 373 N ILE B 23 5.457 12.933 -0.951 1.00 0.30 N ATOM 374 CA ILE B 23 5.308 13.776 -2.134 1.00 0.34 C ATOM 375 C ILE B 23 3.903 14.385 -2.214 1.00 0.33 C ATOM 376 O ILE B 23 2.915 13.732 -1.893 1.00 0.39 O ATOM 377 CB ILE B 23 5.598 12.963 -3.402 1.00 0.36 C ATOM 378 CG1 ILE B 23 6.626 11.884 -3.065 1.00 0.36 C ATOM 379 CG2 ILE B 23 6.103 13.869 -4.517 1.00 0.47 C ATOM 380 CD1 ILE B 23 6.935 10.959 -4.207 1.00 0.42 C ATOM 0 H ILE B 23 5.069 11.995 -1.049 1.00 0.30 H new ATOM 0 HA ILE B 23 6.026 14.592 -2.055 1.00 0.34 H new ATOM 0 HB ILE B 23 4.681 12.492 -3.756 1.00 0.36 H new ATOM 0 HG12 ILE B 23 7.549 12.364 -2.740 1.00 0.36 H new ATOM 0 HG13 ILE B 23 6.259 11.296 -2.224 1.00 0.36 H new ATOM 0 HG21 ILE B 23 6.303 13.273 -5.408 1.00 0.47 H new ATOM 0 HG22 ILE B 23 5.347 14.621 -4.745 1.00 0.47 H new ATOM 0 HG23 ILE B 23 7.021 14.363 -4.197 1.00 0.47 H new ATOM 0 HD11 ILE B 23 7.672 10.222 -3.889 1.00 0.42 H new ATOM 0 HD12 ILE B 23 6.024 10.449 -4.519 1.00 0.42 H new ATOM 0 HD13 ILE B 23 7.334 11.534 -5.043 1.00 0.42 H new ATOM 392 N VAL B 24 3.831 15.647 -2.633 1.00 0.39 N ATOM 393 CA VAL B 24 2.552 16.365 -2.741 1.00 0.42 C ATOM 394 C VAL B 24 1.534 15.663 -3.666 1.00 0.38 C ATOM 395 O VAL B 24 0.410 15.391 -3.243 1.00 0.43 O ATOM 396 CB VAL B 24 2.764 17.819 -3.224 1.00 0.53 C ATOM 397 CG1 VAL B 24 1.450 18.586 -3.233 1.00 0.61 C ATOM 398 CG2 VAL B 24 3.794 18.528 -2.358 1.00 0.63 C ATOM 0 H VAL B 24 4.644 16.200 -2.905 1.00 0.39 H new ATOM 0 HA VAL B 24 2.134 16.368 -1.734 1.00 0.42 H new ATOM 0 HB VAL B 24 3.142 17.784 -4.246 1.00 0.53 H new ATOM 0 HG11 VAL B 24 1.626 19.605 -3.576 1.00 0.61 H new ATOM 0 HG12 VAL B 24 0.746 18.094 -3.904 1.00 0.61 H new ATOM 0 HG13 VAL B 24 1.035 18.609 -2.225 1.00 0.61 H new ATOM 0 HG21 VAL B 24 3.928 19.549 -2.715 1.00 0.63 H new ATOM 0 HG22 VAL B 24 3.449 18.547 -1.324 1.00 0.63 H new ATOM 0 HG23 VAL B 24 4.744 17.996 -2.414 1.00 0.63 H new ATOM 408 N PRO B 25 1.887 15.367 -4.942 1.00 0.40 N ATOM 409 CA PRO B 25 0.957 14.708 -5.877 1.00 0.44 C ATOM 410 C PRO B 25 0.512 13.316 -5.405 1.00 0.45 C ATOM 411 O PRO B 25 1.336 12.432 -5.163 1.00 0.48 O ATOM 412 CB PRO B 25 1.760 14.599 -7.178 1.00 0.55 C ATOM 413 CG PRO B 25 2.854 15.600 -7.045 1.00 0.58 C ATOM 414 CD PRO B 25 3.183 15.651 -5.582 1.00 0.47 C ATOM 0 HA PRO B 25 0.032 15.276 -5.976 1.00 0.44 H new ATOM 0 HB2 PRO B 25 2.160 13.594 -7.311 1.00 0.55 H new ATOM 0 HB3 PRO B 25 1.135 14.811 -8.046 1.00 0.55 H new ATOM 0 HG2 PRO B 25 3.725 15.308 -7.632 1.00 0.58 H new ATOM 0 HG3 PRO B 25 2.537 16.577 -7.409 1.00 0.58 H new ATOM 0 HD2 PRO B 25 3.937 14.912 -5.312 1.00 0.47 H new ATOM 0 HD3 PRO B 25 3.573 16.626 -5.290 1.00 0.47 H new ATOM 422 N PRO B 26 -0.812 13.107 -5.277 1.00 0.54 N ATOM 423 CA PRO B 26 -1.381 11.824 -4.836 1.00 0.65 C ATOM 424 C PRO B 26 -1.314 10.728 -5.908 1.00 0.74 C ATOM 425 O PRO B 26 -2.323 10.108 -6.245 1.00 0.90 O ATOM 426 CB PRO B 26 -2.835 12.179 -4.524 1.00 0.79 C ATOM 427 CG PRO B 26 -3.140 13.330 -5.419 1.00 0.78 C ATOM 428 CD PRO B 26 -1.859 14.110 -5.549 1.00 0.61 C ATOM 0 HA PRO B 26 -0.828 11.410 -3.993 1.00 0.65 H new ATOM 0 HB2 PRO B 26 -3.499 11.337 -4.720 1.00 0.79 H new ATOM 0 HB3 PRO B 26 -2.961 12.448 -3.475 1.00 0.79 H new ATOM 0 HG2 PRO B 26 -3.486 12.985 -6.393 1.00 0.78 H new ATOM 0 HG3 PRO B 26 -3.933 13.950 -5.000 1.00 0.78 H new ATOM 0 HD2 PRO B 26 -1.752 14.541 -6.544 1.00 0.61 H new ATOM 0 HD3 PRO B 26 -1.818 14.935 -4.838 1.00 0.61 H new ATOM 436 N THR B 27 -0.119 10.492 -6.441 1.00 0.71 N ATOM 437 CA THR B 27 0.084 9.469 -7.473 1.00 0.86 C ATOM 438 C THR B 27 1.561 9.087 -7.586 1.00 0.90 C ATOM 439 O THR B 27 1.910 7.908 -7.538 1.00 1.07 O ATOM 440 CB THR B 27 -0.416 9.941 -8.863 1.00 0.88 C ATOM 441 OG1 THR B 27 -1.825 10.205 -8.826 1.00 0.94 O ATOM 442 CG2 THR B 27 -0.130 8.898 -9.935 1.00 1.06 C ATOM 0 H THR B 27 0.728 10.995 -6.177 1.00 0.71 H new ATOM 0 HA THR B 27 -0.499 8.601 -7.165 1.00 0.86 H new ATOM 0 HB THR B 27 0.121 10.857 -9.111 1.00 0.88 H new ATOM 0 HG1 THR B 27 -2.206 9.831 -8.004 1.00 0.94 H new ATOM 0 HG21 THR B 27 -0.492 9.258 -10.898 1.00 1.06 H new ATOM 0 HG22 THR B 27 0.944 8.722 -9.994 1.00 1.06 H new ATOM 0 HG23 THR B 27 -0.637 7.967 -9.681 1.00 1.06 H new ATOM 450 N SER B 28 2.422 10.093 -7.730 1.00 0.85 N ATOM 451 CA SER B 28 3.870 9.881 -7.849 1.00 0.98 C ATOM 452 C SER B 28 4.627 11.190 -7.642 1.00 0.97 C ATOM 453 O SER B 28 5.860 11.141 -7.451 1.00 1.05 O ATOM 454 CB SER B 28 4.238 9.306 -9.225 1.00 1.18 C ATOM 455 OG SER B 28 3.707 8.004 -9.403 1.00 1.34 O ATOM 456 OXT SER B 28 3.976 12.258 -7.686 1.00 1.10 O ATOM 0 H SER B 28 2.142 11.073 -7.768 1.00 0.85 H new ATOM 0 HA SER B 28 4.155 9.167 -7.076 1.00 0.98 H new ATOM 0 HB2 SER B 28 3.861 9.964 -10.008 1.00 1.18 H new ATOM 0 HB3 SER B 28 5.323 9.275 -9.329 1.00 1.18 H new ATOM 0 HG SER B 28 3.253 7.721 -8.582 1.00 1.34 H new TER 462 SER B 28