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= 0.839 (180deg=0.839) USER MOD Single : B 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0203 USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 58:sc= 1.23 USER MOD Single : B 21 SER OG : rot 105:sc= 1.25 USER MOD Single : B 22 LYS NZ :NH3+ 168:sc= -0.0151 (180deg=-0.169) USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 SER OG : rot 55:sc= 0.96 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU B 1 4.407 -18.151 -0.686 1.00 1.17 N ATOM 2 CA GLU B 1 3.086 -17.887 -0.054 1.00 1.00 C ATOM 3 C GLU B 1 2.023 -17.547 -1.093 1.00 0.83 C ATOM 4 O GLU B 1 2.263 -16.777 -2.020 1.00 0.77 O ATOM 5 CB GLU B 1 3.222 -16.748 0.975 1.00 0.95 C ATOM 6 CG GLU B 1 3.526 -15.367 0.392 1.00 0.82 C ATOM 7 CD GLU B 1 4.981 -15.180 0.000 1.00 1.06 C ATOM 8 OE1 GLU B 1 5.441 -15.879 -0.928 1.00 1.21 O ATOM 9 OE2 GLU B 1 5.660 -14.347 0.628 1.00 1.22 O ATOM 0 H1 GLU B 1 5.105 -18.379 0.051 1.00 1.17 H new ATOM 0 H2 GLU B 1 4.323 -18.953 -1.343 1.00 1.17 H new ATOM 0 H3 GLU B 1 4.717 -17.306 -1.208 1.00 1.17 H new ATOM 0 HA GLU B 1 2.763 -18.796 0.454 1.00 1.00 H new ATOM 0 HB2 GLU B 1 2.296 -16.686 1.547 1.00 0.95 H new ATOM 0 HB3 GLU B 1 4.014 -17.009 1.677 1.00 0.95 H new ATOM 0 HG2 GLU B 1 2.899 -15.206 -0.485 1.00 0.82 H new ATOM 0 HG3 GLU B 1 3.254 -14.605 1.123 1.00 0.82 H new ATOM 18 N LYS B 2 0.839 -18.128 -0.928 1.00 0.85 N ATOM 19 CA LYS B 2 -0.273 -17.882 -1.846 1.00 0.84 C ATOM 20 C LYS B 2 -0.774 -16.444 -1.717 1.00 0.61 C ATOM 21 O LYS B 2 -1.398 -15.901 -2.627 1.00 0.70 O ATOM 22 CB LYS B 2 -1.414 -18.858 -1.563 1.00 1.01 C ATOM 23 CG LYS B 2 -1.894 -18.825 -0.123 1.00 0.98 C ATOM 24 CD LYS B 2 -3.065 -19.762 0.096 1.00 1.19 C ATOM 25 CE LYS B 2 -3.517 -19.743 1.545 1.00 1.30 C ATOM 26 NZ LYS B 2 -4.709 -20.605 1.767 1.00 1.53 N ATOM 0 H LYS B 2 0.623 -18.773 -0.168 1.00 0.85 H new ATOM 0 HA LYS B 2 0.084 -18.034 -2.865 1.00 0.84 H new ATOM 0 HB2 LYS B 2 -2.251 -18.628 -2.222 1.00 1.01 H new ATOM 0 HB3 LYS B 2 -1.086 -19.869 -1.806 1.00 1.01 H new ATOM 0 HG2 LYS B 2 -1.075 -19.103 0.541 1.00 0.98 H new ATOM 0 HG3 LYS B 2 -2.186 -17.809 0.141 1.00 0.98 H new ATOM 0 HD2 LYS B 2 -3.893 -19.471 -0.550 1.00 1.19 H new ATOM 0 HD3 LYS B 2 -2.781 -20.776 -0.186 1.00 1.19 H new ATOM 0 HE2 LYS B 2 -2.701 -20.081 2.184 1.00 1.30 H new ATOM 0 HE3 LYS B 2 -3.750 -18.720 1.839 1.00 1.30 H new ATOM 0 HZ1 LYS B 2 -4.985 -20.564 2.769 1.00 1.53 H new ATOM 0 HZ2 LYS B 2 -5.496 -20.268 1.177 1.00 1.53 H new ATOM 0 HZ3 LYS B 2 -4.480 -21.587 1.511 1.00 1.53 H new ATOM 40 N MET B 3 -0.488 -15.837 -0.571 1.00 0.47 N ATOM 41 CA MET B 3 -0.904 -14.457 -0.300 1.00 0.38 C ATOM 42 C MET B 3 0.086 -13.431 -0.873 1.00 0.30 C ATOM 43 O MET B 3 0.041 -12.252 -0.517 1.00 0.36 O ATOM 44 CB MET B 3 -1.043 -14.240 1.206 1.00 0.56 C ATOM 45 CG MET B 3 0.242 -14.504 1.968 1.00 0.69 C ATOM 46 SD MET B 3 0.149 -13.981 3.689 1.00 1.06 S ATOM 47 CE MET B 3 1.814 -14.342 4.243 1.00 1.27 C ATOM 0 H MET B 3 0.031 -16.276 0.190 1.00 0.47 H new ATOM 0 HA MET B 3 -1.865 -14.306 -0.791 1.00 0.38 H new ATOM 0 HB2 MET B 3 -1.364 -13.215 1.391 1.00 0.56 H new ATOM 0 HB3 MET B 3 -1.827 -14.893 1.590 1.00 0.56 H new ATOM 0 HG2 MET B 3 0.471 -15.569 1.928 1.00 0.69 H new ATOM 0 HG3 MET B 3 1.064 -13.982 1.478 1.00 0.69 H new ATOM 0 HE1 MET B 3 1.914 -14.072 5.294 1.00 1.27 H new ATOM 0 HE2 MET B 3 2.015 -15.406 4.121 1.00 1.27 H new ATOM 0 HE3 MET B 3 2.527 -13.768 3.651 1.00 1.27 H new ATOM 57 N THR B 4 0.975 -13.889 -1.753 1.00 0.31 N ATOM 58 CA THR B 4 1.983 -13.019 -2.377 1.00 0.34 C ATOM 59 C THR B 4 1.349 -11.816 -3.089 1.00 0.34 C ATOM 60 O THR B 4 1.853 -10.698 -3.001 1.00 0.40 O ATOM 61 CB THR B 4 2.875 -13.800 -3.374 1.00 0.47 C ATOM 62 OG1 THR B 4 3.802 -12.916 -4.011 1.00 0.61 O ATOM 63 CG2 THR B 4 2.041 -14.512 -4.431 1.00 0.59 C ATOM 0 H THR B 4 1.021 -14.862 -2.054 1.00 0.31 H new ATOM 0 HA THR B 4 2.606 -12.647 -1.563 1.00 0.34 H new ATOM 0 HB THR B 4 3.421 -14.552 -2.805 1.00 0.47 H new ATOM 0 HG1 THR B 4 4.360 -13.423 -4.637 1.00 0.61 H new ATOM 0 HG21 THR B 4 2.700 -15.049 -5.113 1.00 0.59 H new ATOM 0 HG22 THR B 4 1.366 -15.218 -3.947 1.00 0.59 H new ATOM 0 HG23 THR B 4 1.460 -13.779 -4.990 1.00 0.59 H new ATOM 71 N LEU B 5 0.234 -12.045 -3.779 1.00 0.36 N ATOM 72 CA LEU B 5 -0.463 -10.969 -4.486 1.00 0.39 C ATOM 73 C LEU B 5 -1.070 -9.966 -3.500 1.00 0.35 C ATOM 74 O LEU B 5 -1.041 -8.755 -3.725 1.00 0.40 O ATOM 75 CB LEU B 5 -1.561 -11.546 -5.383 1.00 0.48 C ATOM 76 CG LEU B 5 -1.075 -12.502 -6.475 1.00 0.61 C ATOM 77 CD1 LEU B 5 -2.253 -13.072 -7.249 1.00 0.76 C ATOM 78 CD2 LEU B 5 -0.113 -11.793 -7.419 1.00 0.80 C ATOM 0 H LEU B 5 -0.206 -12.961 -3.865 1.00 0.36 H new ATOM 0 HA LEU B 5 0.266 -10.446 -5.104 1.00 0.39 H new ATOM 0 HB2 LEU B 5 -2.281 -12.072 -4.756 1.00 0.48 H new ATOM 0 HB3 LEU B 5 -2.093 -10.720 -5.856 1.00 0.48 H new ATOM 0 HG LEU B 5 -0.545 -13.325 -5.997 1.00 0.61 H new ATOM 0 HD11 LEU B 5 -1.888 -13.749 -8.021 1.00 0.76 H new ATOM 0 HD12 LEU B 5 -2.907 -13.617 -6.568 1.00 0.76 H new ATOM 0 HD13 LEU B 5 -2.811 -12.259 -7.714 1.00 0.76 H new ATOM 0 HD21 LEU B 5 0.221 -12.489 -8.188 1.00 0.80 H new ATOM 0 HD22 LEU B 5 -0.619 -10.949 -7.888 1.00 0.80 H new ATOM 0 HD23 LEU B 5 0.748 -11.432 -6.857 1.00 0.80 H new ATOM 90 N CYS B 6 -1.623 -10.482 -2.407 1.00 0.33 N ATOM 91 CA CYS B 6 -2.242 -9.642 -1.389 1.00 0.35 C ATOM 92 C CYS B 6 -1.229 -8.777 -0.660 1.00 0.33 C ATOM 93 O CYS B 6 -1.426 -7.579 -0.537 1.00 0.35 O ATOM 94 CB CYS B 6 -2.927 -10.484 -0.356 1.00 0.39 C ATOM 95 SG CYS B 6 -4.061 -11.728 -1.016 1.00 0.45 S ATOM 0 H CYS B 6 -1.655 -11.481 -2.204 1.00 0.33 H new ATOM 0 HA CYS B 6 -2.952 -9.006 -1.916 1.00 0.35 H new ATOM 0 HB2 CYS B 6 -2.168 -10.987 0.243 1.00 0.39 H new ATOM 0 HB3 CYS B 6 -3.481 -9.829 0.316 1.00 0.39 H new ATOM 0 HG CYS B 6 -4.592 -12.395 -0.035 1.00 0.45 H new ATOM 101 N ILE B 7 -0.147 -9.385 -0.166 1.00 0.32 N ATOM 102 CA ILE B 7 0.877 -8.616 0.542 1.00 0.33 C ATOM 103 C ILE B 7 1.436 -7.574 -0.398 1.00 0.32 C ATOM 104 O ILE B 7 1.638 -6.426 -0.012 1.00 0.34 O ATOM 105 CB ILE B 7 2.003 -9.503 1.136 1.00 0.37 C ATOM 106 CG1 ILE B 7 3.016 -8.639 1.896 1.00 0.43 C ATOM 107 CG2 ILE B 7 2.699 -10.318 0.054 1.00 0.42 C ATOM 108 CD1 ILE B 7 4.101 -9.433 2.593 1.00 0.72 C ATOM 0 H ILE B 7 0.040 -10.385 -0.241 1.00 0.32 H new ATOM 0 HA ILE B 7 0.408 -8.133 1.399 1.00 0.33 H new ATOM 0 HB ILE B 7 1.545 -10.204 1.834 1.00 0.37 H new ATOM 0 HG12 ILE B 7 3.481 -7.943 1.198 1.00 0.43 H new ATOM 0 HG13 ILE B 7 2.485 -8.041 2.636 1.00 0.43 H new ATOM 0 HG21 ILE B 7 3.482 -10.928 0.505 1.00 0.42 H new ATOM 0 HG22 ILE B 7 1.973 -10.965 -0.438 1.00 0.42 H new ATOM 0 HG23 ILE B 7 3.141 -9.645 -0.681 1.00 0.42 H new ATOM 0 HD11 ILE B 7 4.778 -8.751 3.108 1.00 0.72 H new ATOM 0 HD12 ILE B 7 3.648 -10.110 3.317 1.00 0.72 H new ATOM 0 HD13 ILE B 7 4.659 -10.011 1.856 1.00 0.72 H new ATOM 120 N SER B 8 1.594 -7.961 -1.659 1.00 0.32 N ATOM 121 CA SER B 8 2.041 -7.040 -2.683 1.00 0.35 C ATOM 122 C SER B 8 1.039 -5.893 -2.790 1.00 0.33 C ATOM 123 O SER B 8 1.395 -4.768 -3.125 1.00 0.35 O ATOM 124 CB SER B 8 2.175 -7.749 -4.033 1.00 0.40 C ATOM 125 OG SER B 8 2.689 -6.877 -5.025 1.00 0.48 O ATOM 0 H SER B 8 1.417 -8.909 -1.991 1.00 0.32 H new ATOM 0 HA SER B 8 3.022 -6.651 -2.409 1.00 0.35 H new ATOM 0 HB2 SER B 8 2.832 -8.612 -3.929 1.00 0.40 H new ATOM 0 HB3 SER B 8 1.201 -8.126 -4.346 1.00 0.40 H new ATOM 0 HG SER B 8 2.765 -7.358 -5.876 1.00 0.48 H new ATOM 131 N VAL B 9 -0.230 -6.166 -2.476 1.00 0.33 N ATOM 132 CA VAL B 9 -1.237 -5.136 -2.536 1.00 0.35 C ATOM 133 C VAL B 9 -1.341 -4.348 -1.239 1.00 0.34 C ATOM 134 O VAL B 9 -1.568 -3.141 -1.271 1.00 0.37 O ATOM 135 CB VAL B 9 -2.590 -5.750 -2.938 1.00 0.40 C ATOM 136 CG1 VAL B 9 -3.755 -5.041 -2.280 1.00 0.52 C ATOM 137 CG2 VAL B 9 -2.743 -5.745 -4.451 1.00 0.54 C ATOM 0 H VAL B 9 -0.569 -7.082 -2.183 1.00 0.33 H new ATOM 0 HA VAL B 9 -0.937 -4.418 -3.299 1.00 0.35 H new ATOM 0 HB VAL B 9 -2.601 -6.781 -2.584 1.00 0.40 H new ATOM 0 HG11 VAL B 9 -4.689 -5.508 -2.593 1.00 0.52 H new ATOM 0 HG12 VAL B 9 -3.659 -5.112 -1.197 1.00 0.52 H new ATOM 0 HG13 VAL B 9 -3.757 -3.992 -2.576 1.00 0.52 H new ATOM 0 HG21 VAL B 9 -3.704 -6.182 -4.721 1.00 0.54 H new ATOM 0 HG22 VAL B 9 -2.695 -4.720 -4.818 1.00 0.54 H new ATOM 0 HG23 VAL B 9 -1.940 -6.329 -4.900 1.00 0.54 H new ATOM 147 N LEU B 10 -1.129 -4.996 -0.104 1.00 0.35 N ATOM 148 CA LEU B 10 -1.177 -4.273 1.157 1.00 0.37 C ATOM 149 C LEU B 10 0.003 -3.323 1.198 1.00 0.35 C ATOM 150 O LEU B 10 -0.067 -2.226 1.764 1.00 0.38 O ATOM 151 CB LEU B 10 -1.222 -5.214 2.380 1.00 0.43 C ATOM 152 CG LEU B 10 -0.027 -6.149 2.598 1.00 0.47 C ATOM 153 CD1 LEU B 10 1.114 -5.435 3.313 1.00 0.55 C ATOM 154 CD2 LEU B 10 -0.462 -7.373 3.392 1.00 0.58 C ATOM 0 H LEU B 10 -0.927 -5.993 -0.029 1.00 0.35 H new ATOM 0 HA LEU B 10 -2.105 -3.704 1.214 1.00 0.37 H new ATOM 0 HB2 LEU B 10 -1.336 -4.600 3.273 1.00 0.43 H new ATOM 0 HB3 LEU B 10 -2.119 -5.828 2.299 1.00 0.43 H new ATOM 0 HG LEU B 10 0.338 -6.465 1.621 1.00 0.47 H new ATOM 0 HD11 LEU B 10 1.945 -6.126 3.452 1.00 0.55 H new ATOM 0 HD12 LEU B 10 1.444 -4.586 2.714 1.00 0.55 H new ATOM 0 HD13 LEU B 10 0.770 -5.082 4.285 1.00 0.55 H new ATOM 0 HD21 LEU B 10 0.393 -8.032 3.542 1.00 0.58 H new ATOM 0 HD22 LEU B 10 -0.853 -7.059 4.360 1.00 0.58 H new ATOM 0 HD23 LEU B 10 -1.238 -7.906 2.843 1.00 0.58 H new ATOM 166 N LEU B 11 1.074 -3.717 0.517 1.00 0.34 N ATOM 167 CA LEU B 11 2.229 -2.859 0.434 1.00 0.35 C ATOM 168 C LEU B 11 2.048 -1.866 -0.690 1.00 0.33 C ATOM 169 O LEU B 11 2.461 -0.732 -0.557 1.00 0.36 O ATOM 170 CB LEU B 11 3.541 -3.610 0.290 1.00 0.37 C ATOM 171 CG LEU B 11 3.654 -4.596 -0.873 1.00 0.38 C ATOM 172 CD1 LEU B 11 4.129 -3.893 -2.139 1.00 0.43 C ATOM 173 CD2 LEU B 11 4.609 -5.725 -0.512 1.00 0.45 C ATOM 0 H LEU B 11 1.158 -4.608 0.027 1.00 0.34 H new ATOM 0 HA LEU B 11 2.299 -2.332 1.386 1.00 0.35 H new ATOM 0 HB2 LEU B 11 4.342 -2.877 0.191 1.00 0.37 H new ATOM 0 HB3 LEU B 11 3.722 -4.156 1.216 1.00 0.37 H new ATOM 0 HG LEU B 11 2.665 -5.013 -1.064 1.00 0.38 H new ATOM 0 HD11 LEU B 11 4.201 -4.616 -2.951 1.00 0.43 H new ATOM 0 HD12 LEU B 11 3.418 -3.112 -2.410 1.00 0.43 H new ATOM 0 HD13 LEU B 11 5.108 -3.447 -1.962 1.00 0.43 H new ATOM 0 HD21 LEU B 11 4.682 -6.421 -1.348 1.00 0.45 H new ATOM 0 HD22 LEU B 11 5.595 -5.313 -0.296 1.00 0.45 H new ATOM 0 HD23 LEU B 11 4.235 -6.251 0.367 1.00 0.45 H new ATOM 185 N ALA B 12 1.395 -2.270 -1.787 1.00 0.32 N ATOM 186 CA ALA B 12 1.151 -1.325 -2.865 1.00 0.33 C ATOM 187 C ALA B 12 0.332 -0.185 -2.298 1.00 0.32 C ATOM 188 O ALA B 12 0.589 0.980 -2.585 1.00 0.33 O ATOM 189 CB ALA B 12 0.444 -1.978 -4.042 1.00 0.36 C ATOM 0 H ALA B 12 1.040 -3.213 -1.943 1.00 0.32 H new ATOM 0 HA ALA B 12 2.101 -0.955 -3.252 1.00 0.33 H new ATOM 0 HB1 ALA B 12 0.281 -1.237 -4.825 1.00 0.36 H new ATOM 0 HB2 ALA B 12 1.059 -2.789 -4.432 1.00 0.36 H new ATOM 0 HB3 ALA B 12 -0.516 -2.377 -3.714 1.00 0.36 H new ATOM 195 N LEU B 13 -0.611 -0.534 -1.424 1.00 0.33 N ATOM 196 CA LEU B 13 -1.413 0.470 -0.751 1.00 0.36 C ATOM 197 C LEU B 13 -0.521 1.291 0.182 1.00 0.35 C ATOM 198 O LEU B 13 -0.510 2.521 0.126 1.00 0.36 O ATOM 199 CB LEU B 13 -2.530 -0.201 0.037 1.00 0.42 C ATOM 200 CG LEU B 13 -3.545 -0.957 -0.814 1.00 0.48 C ATOM 201 CD1 LEU B 13 -4.300 -1.954 0.039 1.00 0.54 C ATOM 202 CD2 LEU B 13 -4.507 0.013 -1.484 1.00 0.63 C ATOM 0 H LEU B 13 -0.832 -1.497 -1.171 1.00 0.33 H new ATOM 0 HA LEU B 13 -1.861 1.134 -1.490 1.00 0.36 H new ATOM 0 HB2 LEU B 13 -2.086 -0.895 0.751 1.00 0.42 H new ATOM 0 HB3 LEU B 13 -3.055 0.559 0.615 1.00 0.42 H new ATOM 0 HG LEU B 13 -3.012 -1.501 -1.594 1.00 0.48 H new ATOM 0 HD11 LEU B 13 -5.022 -2.488 -0.579 1.00 0.54 H new ATOM 0 HD12 LEU B 13 -3.598 -2.665 0.474 1.00 0.54 H new ATOM 0 HD13 LEU B 13 -4.824 -1.427 0.836 1.00 0.54 H new ATOM 0 HD21 LEU B 13 -5.224 -0.544 -2.087 1.00 0.63 H new ATOM 0 HD22 LEU B 13 -5.039 0.583 -0.722 1.00 0.63 H new ATOM 0 HD23 LEU B 13 -3.948 0.696 -2.124 1.00 0.63 H new ATOM 214 N THR B 14 0.252 0.592 1.021 1.00 0.37 N ATOM 215 CA THR B 14 1.166 1.228 1.948 1.00 0.39 C ATOM 216 C THR B 14 2.160 2.148 1.227 1.00 0.36 C ATOM 217 O THR B 14 2.266 3.333 1.556 1.00 0.39 O ATOM 218 CB THR B 14 1.942 0.166 2.733 1.00 0.43 C ATOM 219 OG1 THR B 14 1.043 -0.664 3.481 1.00 0.49 O ATOM 220 CG2 THR B 14 2.914 0.825 3.665 1.00 0.52 C ATOM 0 H THR B 14 0.254 -0.427 1.069 1.00 0.37 H new ATOM 0 HA THR B 14 0.569 1.835 2.629 1.00 0.39 H new ATOM 0 HB THR B 14 2.487 -0.457 2.024 1.00 0.43 H new ATOM 0 HG1 THR B 14 0.401 -1.083 2.871 1.00 0.49 H new ATOM 0 HG21 THR B 14 3.461 0.062 4.219 1.00 0.52 H new ATOM 0 HG22 THR B 14 3.616 1.430 3.091 1.00 0.52 H new ATOM 0 HG23 THR B 14 2.373 1.463 4.364 1.00 0.52 H new ATOM 228 N VAL B 15 2.878 1.618 0.231 1.00 0.35 N ATOM 229 CA VAL B 15 3.813 2.415 -0.512 1.00 0.35 C ATOM 230 C VAL B 15 3.113 3.592 -1.173 1.00 0.33 C ATOM 231 O VAL B 15 3.598 4.720 -1.111 1.00 0.34 O ATOM 232 CB VAL B 15 4.513 1.598 -1.584 1.00 0.39 C ATOM 233 CG1 VAL B 15 5.364 2.527 -2.388 1.00 0.43 C ATOM 234 CG2 VAL B 15 5.342 0.485 -0.968 1.00 0.47 C ATOM 0 H VAL B 15 2.818 0.644 -0.065 1.00 0.35 H new ATOM 0 HA VAL B 15 4.555 2.779 0.199 1.00 0.35 H new ATOM 0 HB VAL B 15 3.777 1.118 -2.229 1.00 0.39 H new ATOM 0 HG11 VAL B 15 5.880 1.966 -3.167 1.00 0.43 H new ATOM 0 HG12 VAL B 15 4.736 3.291 -2.846 1.00 0.43 H new ATOM 0 HG13 VAL B 15 6.098 3.003 -1.738 1.00 0.43 H new ATOM 0 HG21 VAL B 15 5.832 -0.084 -1.758 1.00 0.47 H new ATOM 0 HG22 VAL B 15 6.096 0.915 -0.309 1.00 0.47 H new ATOM 0 HG23 VAL B 15 4.693 -0.176 -0.394 1.00 0.47 H new ATOM 244 N PHE B 16 1.960 3.330 -1.785 1.00 0.33 N ATOM 245 CA PHE B 16 1.185 4.397 -2.420 1.00 0.35 C ATOM 246 C PHE B 16 0.948 5.513 -1.403 1.00 0.35 C ATOM 247 O PHE B 16 1.071 6.694 -1.705 1.00 0.38 O ATOM 248 CB PHE B 16 -0.152 3.862 -2.943 1.00 0.40 C ATOM 249 CG PHE B 16 -0.961 4.866 -3.714 1.00 0.49 C ATOM 250 CD1 PHE B 16 -0.452 5.454 -4.860 1.00 0.62 C ATOM 251 CD2 PHE B 16 -2.230 5.225 -3.289 1.00 0.68 C ATOM 252 CE1 PHE B 16 -1.196 6.378 -5.571 1.00 0.77 C ATOM 253 CE2 PHE B 16 -2.978 6.147 -3.995 1.00 0.83 C ATOM 254 CZ PHE B 16 -2.459 6.727 -5.138 1.00 0.82 C ATOM 0 H PHE B 16 1.545 2.401 -1.855 1.00 0.33 H new ATOM 0 HA PHE B 16 1.744 4.787 -3.270 1.00 0.35 H new ATOM 0 HB2 PHE B 16 0.040 3.000 -3.582 1.00 0.40 H new ATOM 0 HB3 PHE B 16 -0.743 3.508 -2.099 1.00 0.40 H new ATOM 0 HD1 PHE B 16 0.537 5.188 -5.202 1.00 0.62 H new ATOM 0 HD2 PHE B 16 -2.639 4.778 -2.395 1.00 0.68 H new ATOM 0 HE1 PHE B 16 -0.789 6.826 -6.465 1.00 0.77 H new ATOM 0 HE2 PHE B 16 -3.967 6.415 -3.655 1.00 0.83 H new ATOM 0 HZ PHE B 16 -3.040 7.451 -5.690 1.00 0.82 H new ATOM 264 N LEU B 17 0.659 5.121 -0.178 1.00 0.35 N ATOM 265 CA LEU B 17 0.460 6.079 0.889 1.00 0.38 C ATOM 266 C LEU B 17 1.772 6.785 1.245 1.00 0.36 C ATOM 267 O LEU B 17 1.767 7.973 1.566 1.00 0.38 O ATOM 268 CB LEU B 17 -0.110 5.384 2.121 1.00 0.43 C ATOM 269 CG LEU B 17 -1.477 4.734 1.917 1.00 0.47 C ATOM 270 CD1 LEU B 17 -1.712 3.669 2.969 1.00 0.53 C ATOM 271 CD2 LEU B 17 -2.579 5.782 1.959 1.00 0.64 C ATOM 0 H LEU B 17 0.557 4.146 0.102 1.00 0.35 H new ATOM 0 HA LEU B 17 -0.250 6.830 0.542 1.00 0.38 H new ATOM 0 HB2 LEU B 17 0.595 4.619 2.448 1.00 0.43 H new ATOM 0 HB3 LEU B 17 -0.187 6.112 2.928 1.00 0.43 H new ATOM 0 HG LEU B 17 -1.495 4.261 0.935 1.00 0.47 H new ATOM 0 HD11 LEU B 17 -2.690 3.213 2.813 1.00 0.53 H new ATOM 0 HD12 LEU B 17 -0.939 2.905 2.892 1.00 0.53 H new ATOM 0 HD13 LEU B 17 -1.677 4.122 3.960 1.00 0.53 H new ATOM 0 HD21 LEU B 17 -3.545 5.300 1.812 1.00 0.64 H new ATOM 0 HD22 LEU B 17 -2.567 6.284 2.927 1.00 0.64 H new ATOM 0 HD23 LEU B 17 -2.415 6.514 1.169 1.00 0.64 H new ATOM 283 N LEU B 18 2.906 6.074 1.166 1.00 0.35 N ATOM 284 CA LEU B 18 4.170 6.653 1.476 1.00 0.36 C ATOM 285 C LEU B 18 4.504 7.743 0.478 1.00 0.33 C ATOM 286 O LEU B 18 4.911 8.849 0.843 1.00 0.36 O ATOM 287 CB LEU B 18 5.170 5.502 1.463 1.00 0.38 C ATOM 288 CG LEU B 18 6.188 5.446 0.331 1.00 0.39 C ATOM 289 CD1 LEU B 18 7.202 6.562 0.462 1.00 0.45 C ATOM 290 CD2 LEU B 18 6.889 4.098 0.315 1.00 0.46 C ATOM 0 H LEU B 18 2.947 5.094 0.886 1.00 0.35 H new ATOM 0 HA LEU B 18 4.182 7.140 2.451 1.00 0.36 H new ATOM 0 HB2 LEU B 18 5.719 5.528 2.404 1.00 0.38 H new ATOM 0 HB3 LEU B 18 4.605 4.570 1.449 1.00 0.38 H new ATOM 0 HG LEU B 18 5.655 5.576 -0.611 1.00 0.39 H new ATOM 0 HD11 LEU B 18 7.918 6.501 -0.357 1.00 0.45 H new ATOM 0 HD12 LEU B 18 6.691 7.524 0.426 1.00 0.45 H new ATOM 0 HD13 LEU B 18 7.728 6.466 1.412 1.00 0.45 H new ATOM 0 HD21 LEU B 18 7.613 4.074 -0.499 1.00 0.46 H new ATOM 0 HD22 LEU B 18 7.404 3.945 1.263 1.00 0.46 H new ATOM 0 HD23 LEU B 18 6.153 3.307 0.170 1.00 0.46 H new ATOM 302 N LEU B 19 4.341 7.408 -0.783 1.00 0.31 N ATOM 303 CA LEU B 19 4.636 8.349 -1.849 1.00 0.33 C ATOM 304 C LEU B 19 3.682 9.534 -1.836 1.00 0.34 C ATOM 305 O LEU B 19 4.130 10.669 -1.859 1.00 0.37 O ATOM 306 CB LEU B 19 4.688 7.650 -3.212 1.00 0.36 C ATOM 307 CG LEU B 19 3.562 6.664 -3.504 1.00 0.35 C ATOM 308 CD1 LEU B 19 2.397 7.348 -4.184 1.00 0.39 C ATOM 309 CD2 LEU B 19 4.066 5.521 -4.352 1.00 0.40 C ATOM 0 H LEU B 19 4.008 6.497 -1.098 1.00 0.31 H new ATOM 0 HA LEU B 19 5.631 8.755 -1.666 1.00 0.33 H new ATOM 0 HB2 LEU B 19 4.685 8.414 -3.990 1.00 0.36 H new ATOM 0 HB3 LEU B 19 5.637 7.120 -3.290 1.00 0.36 H new ATOM 0 HG LEU B 19 3.211 6.267 -2.551 1.00 0.35 H new ATOM 0 HD11 LEU B 19 1.610 6.619 -4.379 1.00 0.39 H new ATOM 0 HD12 LEU B 19 2.010 8.135 -3.538 1.00 0.39 H new ATOM 0 HD13 LEU B 19 2.730 7.783 -5.126 1.00 0.39 H new ATOM 0 HD21 LEU B 19 3.249 4.827 -4.550 1.00 0.40 H new ATOM 0 HD22 LEU B 19 4.449 5.909 -5.296 1.00 0.40 H new ATOM 0 HD23 LEU B 19 4.864 5.000 -3.823 1.00 0.40 H new ATOM 321 N ILE B 20 2.380 9.292 -1.750 1.00 0.35 N ATOM 322 CA ILE B 20 1.431 10.403 -1.682 1.00 0.40 C ATOM 323 C ILE B 20 1.717 11.251 -0.445 1.00 0.40 C ATOM 324 O ILE B 20 1.405 12.439 -0.403 1.00 0.46 O ATOM 325 CB ILE B 20 -0.038 9.942 -1.655 1.00 0.44 C ATOM 326 CG1 ILE B 20 -0.369 9.189 -0.364 1.00 0.46 C ATOM 327 CG2 ILE B 20 -0.329 9.083 -2.864 1.00 0.47 C ATOM 328 CD1 ILE B 20 -1.829 8.811 -0.237 1.00 0.57 C ATOM 0 H ILE B 20 1.962 8.362 -1.726 1.00 0.35 H new ATOM 0 HA ILE B 20 1.568 10.989 -2.591 1.00 0.40 H new ATOM 0 HB ILE B 20 -0.673 10.828 -1.685 1.00 0.44 H new ATOM 0 HG12 ILE B 20 0.237 8.284 -0.316 1.00 0.46 H new ATOM 0 HG13 ILE B 20 -0.087 9.807 0.489 1.00 0.46 H new ATOM 0 HG21 ILE B 20 -1.370 8.760 -2.839 1.00 0.47 H new ATOM 0 HG22 ILE B 20 -0.150 9.659 -3.772 1.00 0.47 H new ATOM 0 HG23 ILE B 20 0.322 8.209 -2.855 1.00 0.47 H new ATOM 0 HD11 ILE B 20 -1.987 8.281 0.702 1.00 0.57 H new ATOM 0 HD12 ILE B 20 -2.441 9.713 -0.252 1.00 0.57 H new ATOM 0 HD13 ILE B 20 -2.112 8.167 -1.069 1.00 0.57 H new ATOM 340 N SER B 21 2.341 10.622 0.552 1.00 0.38 N ATOM 341 CA SER B 21 2.705 11.323 1.787 1.00 0.42 C ATOM 342 C SER B 21 3.887 12.251 1.564 1.00 0.41 C ATOM 343 O SER B 21 3.783 13.466 1.716 1.00 0.45 O ATOM 344 CB SER B 21 3.097 10.338 2.875 1.00 0.46 C ATOM 345 OG SER B 21 1.968 9.687 3.427 1.00 0.51 O ATOM 0 H SER B 21 2.604 9.637 0.531 1.00 0.38 H new ATOM 0 HA SER B 21 1.829 11.896 2.091 1.00 0.42 H new ATOM 0 HB2 SER B 21 3.780 9.595 2.463 1.00 0.46 H new ATOM 0 HB3 SER B 21 3.635 10.863 3.664 1.00 0.46 H new ATOM 0 HG SER B 21 1.925 8.767 3.092 1.00 0.51 H new ATOM 351 N LYS B 22 5.024 11.654 1.210 1.00 0.41 N ATOM 352 CA LYS B 22 6.241 12.396 0.971 1.00 0.44 C ATOM 353 C LYS B 22 6.074 13.356 -0.201 1.00 0.41 C ATOM 354 O LYS B 22 6.527 14.498 -0.154 1.00 0.45 O ATOM 355 CB LYS B 22 7.370 11.411 0.691 1.00 0.50 C ATOM 356 CG LYS B 22 8.593 11.629 1.559 1.00 0.61 C ATOM 357 CD LYS B 22 8.274 11.356 3.018 1.00 0.72 C ATOM 358 CE LYS B 22 9.487 11.569 3.909 1.00 0.92 C ATOM 359 NZ LYS B 22 9.950 12.983 3.885 1.00 1.02 N ATOM 0 H LYS B 22 5.118 10.646 1.084 1.00 0.41 H new ATOM 0 HA LYS B 22 6.478 12.990 1.854 1.00 0.44 H new ATOM 0 HB2 LYS B 22 7.002 10.396 0.844 1.00 0.50 H new ATOM 0 HB3 LYS B 22 7.659 11.491 -0.357 1.00 0.50 H new ATOM 0 HG2 LYS B 22 9.400 10.974 1.230 1.00 0.61 H new ATOM 0 HG3 LYS B 22 8.948 12.653 1.445 1.00 0.61 H new ATOM 0 HD2 LYS B 22 7.465 12.011 3.342 1.00 0.72 H new ATOM 0 HD3 LYS B 22 7.918 10.332 3.127 1.00 0.72 H new ATOM 0 HE2 LYS B 22 9.241 11.285 4.932 1.00 0.92 H new ATOM 0 HE3 LYS B 22 10.297 10.916 3.583 1.00 0.92 H new ATOM 0 HZ1 LYS B 22 10.640 13.135 4.648 1.00 1.02 H new ATOM 0 HZ2 LYS B 22 10.397 13.186 2.968 1.00 1.02 H new ATOM 0 HZ3 LYS B 22 9.137 13.617 4.022 1.00 1.02 H new ATOM 373 N ILE B 23 5.422 12.882 -1.254 1.00 0.37 N ATOM 374 CA ILE B 23 5.197 13.702 -2.443 1.00 0.40 C ATOM 375 C ILE B 23 3.828 14.392 -2.402 1.00 0.38 C ATOM 376 O ILE B 23 3.094 14.409 -3.389 1.00 0.48 O ATOM 377 CB ILE B 23 5.308 12.844 -3.711 1.00 0.47 C ATOM 378 CG1 ILE B 23 6.326 11.733 -3.468 1.00 0.47 C ATOM 379 CG2 ILE B 23 5.719 13.702 -4.902 1.00 0.63 C ATOM 380 CD1 ILE B 23 6.425 10.740 -4.592 1.00 0.57 C ATOM 0 H ILE B 23 5.040 11.938 -1.312 1.00 0.37 H new ATOM 0 HA ILE B 23 5.966 14.475 -2.459 1.00 0.40 H new ATOM 0 HB ILE B 23 4.338 12.402 -3.940 1.00 0.47 H new ATOM 0 HG12 ILE B 23 7.306 12.181 -3.305 1.00 0.47 H new ATOM 0 HG13 ILE B 23 6.061 11.205 -2.552 1.00 0.47 H new ATOM 0 HG21 ILE B 23 5.793 13.077 -5.792 1.00 0.63 H new ATOM 0 HG22 ILE B 23 4.973 14.479 -5.065 1.00 0.63 H new ATOM 0 HG23 ILE B 23 6.686 14.164 -4.701 1.00 0.63 H new ATOM 0 HD11 ILE B 23 7.169 9.983 -4.344 1.00 0.57 H new ATOM 0 HD12 ILE B 23 5.457 10.262 -4.742 1.00 0.57 H new ATOM 0 HD13 ILE B 23 6.721 11.254 -5.506 1.00 0.57 H new ATOM 392 N VAL B 24 3.493 14.960 -1.247 1.00 0.38 N ATOM 393 CA VAL B 24 2.219 15.652 -1.073 1.00 0.43 C ATOM 394 C VAL B 24 2.184 16.958 -1.884 1.00 0.45 C ATOM 395 O VAL B 24 3.112 17.767 -1.821 1.00 0.50 O ATOM 396 CB VAL B 24 1.936 15.933 0.429 1.00 0.55 C ATOM 397 CG1 VAL B 24 3.059 16.739 1.068 1.00 0.60 C ATOM 398 CG2 VAL B 24 0.595 16.633 0.618 1.00 0.67 C ATOM 0 H VAL B 24 4.086 14.955 -0.417 1.00 0.38 H new ATOM 0 HA VAL B 24 1.433 14.997 -1.450 1.00 0.43 H new ATOM 0 HB VAL B 24 1.888 14.968 0.934 1.00 0.55 H new ATOM 0 HG11 VAL B 24 2.827 16.917 2.118 1.00 0.60 H new ATOM 0 HG12 VAL B 24 3.994 16.184 0.992 1.00 0.60 H new ATOM 0 HG13 VAL B 24 3.161 17.694 0.552 1.00 0.60 H new ATOM 0 HG21 VAL B 24 0.426 16.816 1.679 1.00 0.67 H new ATOM 0 HG22 VAL B 24 0.602 17.583 0.083 1.00 0.67 H new ATOM 0 HG23 VAL B 24 -0.203 16.002 0.227 1.00 0.67 H new ATOM 408 N PRO B 25 1.117 17.171 -2.675 1.00 0.55 N ATOM 409 CA PRO B 25 0.989 18.374 -3.497 1.00 0.65 C ATOM 410 C PRO B 25 0.896 19.657 -2.665 1.00 0.60 C ATOM 411 O PRO B 25 0.024 19.791 -1.804 1.00 0.60 O ATOM 412 CB PRO B 25 -0.309 18.170 -4.287 1.00 0.84 C ATOM 413 CG PRO B 25 -0.774 16.772 -4.021 1.00 0.89 C ATOM 414 CD PRO B 25 -0.020 16.250 -2.828 1.00 0.67 C ATOM 0 HA PRO B 25 1.868 18.501 -4.129 1.00 0.65 H new ATOM 0 HB2 PRO B 25 -1.065 18.892 -3.978 1.00 0.84 H new ATOM 0 HB3 PRO B 25 -0.139 18.323 -5.353 1.00 0.84 H new ATOM 0 HG2 PRO B 25 -1.847 16.757 -3.830 1.00 0.89 H new ATOM 0 HG3 PRO B 25 -0.596 16.139 -4.891 1.00 0.89 H new ATOM 0 HD2 PRO B 25 -0.646 16.242 -1.936 1.00 0.67 H new ATOM 0 HD3 PRO B 25 0.318 15.226 -2.990 1.00 0.67 H new ATOM 422 N PRO B 26 1.784 20.635 -2.925 1.00 0.72 N ATOM 423 CA PRO B 26 1.781 21.909 -2.208 1.00 0.83 C ATOM 424 C PRO B 26 0.657 22.834 -2.693 1.00 0.86 C ATOM 425 O PRO B 26 0.907 23.891 -3.278 1.00 1.05 O ATOM 426 CB PRO B 26 3.152 22.505 -2.524 1.00 1.04 C ATOM 427 CG PRO B 26 3.566 21.895 -3.823 1.00 1.18 C ATOM 428 CD PRO B 26 2.841 20.573 -3.950 1.00 0.90 C ATOM 0 HA PRO B 26 1.605 21.781 -1.140 1.00 0.83 H new ATOM 0 HB2 PRO B 26 3.099 23.591 -2.600 1.00 1.04 H new ATOM 0 HB3 PRO B 26 3.870 22.275 -1.737 1.00 1.04 H new ATOM 0 HG2 PRO B 26 3.314 22.553 -4.654 1.00 1.18 H new ATOM 0 HG3 PRO B 26 4.645 21.746 -3.851 1.00 1.18 H new ATOM 0 HD2 PRO B 26 2.420 20.445 -4.947 1.00 0.90 H new ATOM 0 HD3 PRO B 26 3.513 19.733 -3.777 1.00 0.90 H new ATOM 436 N THR B 27 -0.584 22.400 -2.473 1.00 0.77 N ATOM 437 CA THR B 27 -1.752 23.165 -2.908 1.00 0.87 C ATOM 438 C THR B 27 -3.023 22.743 -2.159 1.00 1.13 C ATOM 439 O THR B 27 -3.404 21.571 -2.176 1.00 1.94 O ATOM 440 CB THR B 27 -1.978 23.016 -4.436 1.00 1.24 C ATOM 441 OG1 THR B 27 -3.120 23.781 -4.846 1.00 1.34 O ATOM 442 CG2 THR B 27 -2.173 21.558 -4.835 1.00 1.65 C ATOM 0 H THR B 27 -0.806 21.525 -1.998 1.00 0.77 H new ATOM 0 HA THR B 27 -1.547 24.210 -2.675 1.00 0.87 H new ATOM 0 HB THR B 27 -1.086 23.391 -4.937 1.00 1.24 H new ATOM 0 HG1 THR B 27 -3.251 23.680 -5.812 1.00 1.34 H new ATOM 0 HG21 THR B 27 -2.328 21.493 -5.912 1.00 1.65 H new ATOM 0 HG22 THR B 27 -1.288 20.984 -4.561 1.00 1.65 H new ATOM 0 HG23 THR B 27 -3.043 21.152 -4.318 1.00 1.65 H new ATOM 450 N SER B 28 -3.674 23.726 -1.517 1.00 1.44 N ATOM 451 CA SER B 28 -4.926 23.513 -0.760 1.00 2.17 C ATOM 452 C SER B 28 -4.951 22.202 0.042 1.00 2.11 C ATOM 453 O SER B 28 -4.194 22.094 1.030 1.00 1.86 O ATOM 454 CB SER B 28 -6.125 23.555 -1.709 1.00 3.24 C ATOM 455 OG SER B 28 -6.118 22.449 -2.604 1.00 3.48 O ATOM 456 OXT SER B 28 -5.749 21.301 -0.317 1.00 2.90 O ATOM 0 H SER B 28 -3.350 24.693 -1.506 1.00 1.44 H new ATOM 0 HA SER B 28 -4.982 24.324 -0.034 1.00 2.17 H new ATOM 0 HB2 SER B 28 -7.049 23.551 -1.131 1.00 3.24 H new ATOM 0 HB3 SER B 28 -6.109 24.485 -2.277 1.00 3.24 H new ATOM 0 HG SER B 28 -6.075 21.614 -2.092 1.00 3.48 H new TER 462 SER B 28