USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 182 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 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= 0.0441 USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 70:sc= 1.29 USER MOD Single : B 22 LYS NZ :NH3+ 167:sc= -0.0154 (180deg=-0.209) USER MOD ----------------------------------------------------------------- ATOM 40 N MET B 3 -0.178 -15.872 -0.484 1.00 0.43 N ATOM 41 CA MET B 3 -0.734 -14.518 -0.384 1.00 0.37 C ATOM 42 C MET B 3 0.229 -13.472 -0.951 1.00 0.29 C ATOM 43 O MET B 3 0.194 -12.303 -0.562 1.00 0.33 O ATOM 44 CB MET B 3 -1.027 -14.188 1.077 1.00 0.49 C ATOM 45 CG MET B 3 0.206 -14.295 1.955 1.00 0.59 C ATOM 46 SD MET B 3 0.040 -13.400 3.509 1.00 0.92 S ATOM 47 CE MET B 3 1.626 -13.745 4.268 1.00 1.10 C ATOM 0 HA MET B 3 -1.654 -14.492 -0.968 1.00 0.37 H new ATOM 0 HB2 MET B 3 -1.430 -13.178 1.144 1.00 0.49 H new ATOM 0 HB3 MET B 3 -1.796 -14.864 1.452 1.00 0.49 H new ATOM 0 HG2 MET B 3 0.405 -15.346 2.166 1.00 0.59 H new ATOM 0 HG3 MET B 3 1.068 -13.910 1.410 1.00 0.59 H new ATOM 0 HE1 MET B 3 1.677 -13.257 5.241 1.00 1.10 H new ATOM 0 HE2 MET B 3 1.742 -14.821 4.395 1.00 1.10 H new ATOM 0 HE3 MET B 3 2.425 -13.367 3.630 1.00 1.10 H new ATOM 57 N THR B 4 1.091 -13.908 -1.862 1.00 0.27 N ATOM 58 CA THR B 4 2.087 -13.028 -2.487 1.00 0.30 C ATOM 59 C THR B 4 1.441 -11.817 -3.174 1.00 0.29 C ATOM 60 O THR B 4 1.968 -10.708 -3.120 1.00 0.33 O ATOM 61 CB THR B 4 2.970 -13.801 -3.499 1.00 0.41 C ATOM 62 OG1 THR B 4 4.088 -13.003 -3.896 1.00 0.55 O ATOM 63 CG2 THR B 4 2.185 -14.227 -4.734 1.00 0.47 C ATOM 0 H THR B 4 1.124 -14.873 -2.190 1.00 0.27 H new ATOM 0 HA THR B 4 2.720 -12.659 -1.680 1.00 0.30 H new ATOM 0 HB THR B 4 3.321 -14.702 -2.995 1.00 0.41 H new ATOM 0 HG1 THR B 4 4.638 -13.504 -4.534 1.00 0.55 H new ATOM 0 HG21 THR B 4 2.843 -14.765 -5.416 1.00 0.47 H new ATOM 0 HG22 THR B 4 1.362 -14.876 -4.436 1.00 0.47 H new ATOM 0 HG23 THR B 4 1.788 -13.344 -5.235 1.00 0.47 H new ATOM 71 N LEU B 5 0.292 -12.032 -3.807 1.00 0.29 N ATOM 72 CA LEU B 5 -0.420 -10.954 -4.488 1.00 0.34 C ATOM 73 C LEU B 5 -1.008 -9.957 -3.487 1.00 0.30 C ATOM 74 O LEU B 5 -0.927 -8.745 -3.681 1.00 0.33 O ATOM 75 CB LEU B 5 -1.537 -11.531 -5.363 1.00 0.43 C ATOM 76 CG LEU B 5 -1.074 -12.480 -6.471 1.00 0.53 C ATOM 77 CD1 LEU B 5 -2.271 -13.048 -7.217 1.00 0.67 C ATOM 78 CD2 LEU B 5 -0.140 -11.761 -7.434 1.00 0.64 C ATOM 0 H LEU B 5 -0.166 -12.942 -3.863 1.00 0.29 H new ATOM 0 HA LEU B 5 0.296 -10.424 -5.116 1.00 0.34 H new ATOM 0 HB2 LEU B 5 -2.240 -12.063 -4.722 1.00 0.43 H new ATOM 0 HB3 LEU B 5 -2.083 -10.705 -5.819 1.00 0.43 H new ATOM 0 HG LEU B 5 -0.528 -13.305 -6.013 1.00 0.53 H new ATOM 0 HD11 LEU B 5 -1.925 -13.721 -8.002 1.00 0.67 H new ATOM 0 HD12 LEU B 5 -2.906 -13.597 -6.522 1.00 0.67 H new ATOM 0 HD13 LEU B 5 -2.842 -12.233 -7.663 1.00 0.67 H new ATOM 0 HD21 LEU B 5 0.179 -12.451 -8.215 1.00 0.64 H new ATOM 0 HD22 LEU B 5 -0.662 -10.918 -7.886 1.00 0.64 H new ATOM 0 HD23 LEU B 5 0.733 -11.398 -6.892 1.00 0.64 H new ATOM 90 N CYS B 6 -1.609 -10.477 -2.420 1.00 0.29 N ATOM 91 CA CYS B 6 -2.225 -9.639 -1.395 1.00 0.31 C ATOM 92 C CYS B 6 -1.216 -8.768 -0.670 1.00 0.27 C ATOM 93 O CYS B 6 -1.418 -7.569 -0.542 1.00 0.28 O ATOM 94 CB CYS B 6 -2.897 -10.486 -0.357 1.00 0.38 C ATOM 95 SG CYS B 6 -3.995 -11.763 -1.014 1.00 0.53 S ATOM 0 H CYS B 6 -1.683 -11.479 -2.242 1.00 0.29 H new ATOM 0 HA CYS B 6 -2.940 -9.006 -1.920 1.00 0.31 H new ATOM 0 HB2 CYS B 6 -2.131 -10.964 0.253 1.00 0.38 H new ATOM 0 HB3 CYS B 6 -3.472 -9.838 0.304 1.00 0.38 H new ATOM 0 HG CYS B 6 -4.518 -12.434 -0.031 1.00 0.53 H new ATOM 101 N ILE B 7 -0.129 -9.370 -0.183 1.00 0.27 N ATOM 102 CA ILE B 7 0.895 -8.600 0.522 1.00 0.29 C ATOM 103 C ILE B 7 1.446 -7.549 -0.415 1.00 0.28 C ATOM 104 O ILE B 7 1.640 -6.404 -0.021 1.00 0.31 O ATOM 105 CB ILE B 7 2.028 -9.486 1.102 1.00 0.34 C ATOM 106 CG1 ILE B 7 3.041 -8.626 1.867 1.00 0.42 C ATOM 107 CG2 ILE B 7 2.722 -10.285 0.007 1.00 0.37 C ATOM 108 CD1 ILE B 7 4.120 -9.428 2.564 1.00 0.54 C ATOM 0 H ILE B 7 0.062 -10.369 -0.262 1.00 0.27 H new ATOM 0 HA ILE B 7 0.428 -8.123 1.384 1.00 0.29 H new ATOM 0 HB ILE B 7 1.577 -10.196 1.796 1.00 0.34 H new ATOM 0 HG12 ILE B 7 3.510 -7.930 1.172 1.00 0.42 H new ATOM 0 HG13 ILE B 7 2.510 -8.028 2.608 1.00 0.42 H new ATOM 0 HG21 ILE B 7 3.511 -10.896 0.446 1.00 0.37 H new ATOM 0 HG22 ILE B 7 1.996 -10.931 -0.488 1.00 0.37 H new ATOM 0 HG23 ILE B 7 3.156 -9.601 -0.723 1.00 0.37 H new ATOM 0 HD11 ILE B 7 4.798 -8.751 3.083 1.00 0.54 H new ATOM 0 HD12 ILE B 7 3.662 -10.106 3.284 1.00 0.54 H new ATOM 0 HD13 ILE B 7 4.678 -10.006 1.827 1.00 0.54 H new ATOM 120 N SER B 8 1.608 -7.925 -1.679 1.00 0.28 N ATOM 121 CA SER B 8 2.052 -6.991 -2.692 1.00 0.31 C ATOM 122 C SER B 8 1.032 -5.862 -2.806 1.00 0.29 C ATOM 123 O SER B 8 1.370 -4.741 -3.176 1.00 0.32 O ATOM 124 CB SER B 8 2.220 -7.686 -4.046 1.00 0.36 C ATOM 125 OG SER B 8 2.704 -6.788 -5.032 1.00 0.50 O ATOM 0 H SER B 8 1.437 -8.871 -2.021 1.00 0.28 H new ATOM 0 HA SER B 8 3.022 -6.588 -2.401 1.00 0.31 H new ATOM 0 HB2 SER B 8 2.910 -8.523 -3.944 1.00 0.36 H new ATOM 0 HB3 SER B 8 1.263 -8.099 -4.366 1.00 0.36 H new ATOM 0 HG SER B 8 2.802 -7.261 -5.885 1.00 0.50 H new ATOM 131 N VAL B 9 -0.227 -6.144 -2.467 1.00 0.28 N ATOM 132 CA VAL B 9 -1.249 -5.129 -2.534 1.00 0.28 C ATOM 133 C VAL B 9 -1.361 -4.339 -1.240 1.00 0.27 C ATOM 134 O VAL B 9 -1.592 -3.133 -1.275 1.00 0.28 O ATOM 135 CB VAL B 9 -2.593 -5.763 -2.931 1.00 0.32 C ATOM 136 CG1 VAL B 9 -3.764 -5.057 -2.281 1.00 0.40 C ATOM 137 CG2 VAL B 9 -2.748 -5.778 -4.444 1.00 0.46 C ATOM 0 H VAL B 9 -0.549 -7.058 -2.149 1.00 0.28 H new ATOM 0 HA VAL B 9 -0.962 -4.412 -3.303 1.00 0.28 H new ATOM 0 HB VAL B 9 -2.591 -6.791 -2.567 1.00 0.32 H new ATOM 0 HG11 VAL B 9 -4.694 -5.536 -2.588 1.00 0.40 H new ATOM 0 HG12 VAL B 9 -3.667 -5.114 -1.197 1.00 0.40 H new ATOM 0 HG13 VAL B 9 -3.776 -4.012 -2.590 1.00 0.40 H new ATOM 0 HG21 VAL B 9 -3.704 -6.230 -4.707 1.00 0.46 H new ATOM 0 HG22 VAL B 9 -2.712 -4.757 -4.824 1.00 0.46 H new ATOM 0 HG23 VAL B 9 -1.938 -6.358 -4.887 1.00 0.46 H new ATOM 147 N LEU B 10 -1.147 -4.983 -0.101 1.00 0.27 N ATOM 148 CA LEU B 10 -1.199 -4.260 1.158 1.00 0.29 C ATOM 149 C LEU B 10 -0.023 -3.305 1.195 1.00 0.28 C ATOM 150 O LEU B 10 -0.094 -2.210 1.768 1.00 0.29 O ATOM 151 CB LEU B 10 -1.237 -5.200 2.383 1.00 0.34 C ATOM 152 CG LEU B 10 -0.035 -6.130 2.597 1.00 0.40 C ATOM 153 CD1 LEU B 10 1.099 -5.412 3.318 1.00 0.48 C ATOM 154 CD2 LEU B 10 -0.465 -7.360 3.383 1.00 0.45 C ATOM 0 H LEU B 10 -0.941 -5.979 -0.023 1.00 0.27 H new ATOM 0 HA LEU B 10 -2.130 -3.697 1.216 1.00 0.29 H new ATOM 0 HB2 LEU B 10 -1.350 -4.585 3.276 1.00 0.34 H new ATOM 0 HB3 LEU B 10 -2.132 -5.818 2.306 1.00 0.34 H new ATOM 0 HG LEU B 10 0.335 -6.439 1.619 1.00 0.40 H new ATOM 0 HD11 LEU B 10 1.935 -6.098 3.454 1.00 0.48 H new ATOM 0 HD12 LEU B 10 1.424 -4.557 2.725 1.00 0.48 H new ATOM 0 HD13 LEU B 10 0.750 -5.067 4.291 1.00 0.48 H new ATOM 0 HD21 LEU B 10 0.393 -8.016 3.531 1.00 0.45 H new ATOM 0 HD22 LEU B 10 -0.859 -7.053 4.352 1.00 0.45 H new ATOM 0 HD23 LEU B 10 -1.238 -7.894 2.830 1.00 0.45 H new ATOM 166 N LEU B 11 1.046 -3.696 0.507 1.00 0.29 N ATOM 167 CA LEU B 11 2.195 -2.834 0.419 1.00 0.31 C ATOM 168 C LEU B 11 2.010 -1.842 -0.702 1.00 0.28 C ATOM 169 O LEU B 11 2.406 -0.701 -0.565 1.00 0.30 O ATOM 170 CB LEU B 11 3.512 -3.576 0.278 1.00 0.35 C ATOM 171 CG LEU B 11 3.635 -4.565 -0.883 1.00 0.35 C ATOM 172 CD1 LEU B 11 4.103 -3.861 -2.152 1.00 0.39 C ATOM 173 CD2 LEU B 11 4.603 -5.682 -0.519 1.00 0.42 C ATOM 0 H LEU B 11 1.131 -4.586 0.016 1.00 0.29 H new ATOM 0 HA LEU B 11 2.261 -2.306 1.370 1.00 0.31 H new ATOM 0 HB2 LEU B 11 4.307 -2.837 0.179 1.00 0.35 H new ATOM 0 HB3 LEU B 11 3.695 -4.119 1.205 1.00 0.35 H new ATOM 0 HG LEU B 11 2.650 -4.992 -1.072 1.00 0.35 H new ATOM 0 HD11 LEU B 11 4.182 -4.586 -2.962 1.00 0.39 H new ATOM 0 HD12 LEU B 11 3.384 -3.088 -2.426 1.00 0.39 H new ATOM 0 HD13 LEU B 11 5.077 -3.405 -1.977 1.00 0.39 H new ATOM 0 HD21 LEU B 11 4.683 -6.380 -1.352 1.00 0.42 H new ATOM 0 HD22 LEU B 11 5.584 -5.258 -0.305 1.00 0.42 H new ATOM 0 HD23 LEU B 11 4.236 -6.209 0.362 1.00 0.42 H new ATOM 185 N ALA B 12 1.372 -2.247 -1.804 1.00 0.28 N ATOM 186 CA ALA B 12 1.131 -1.292 -2.872 1.00 0.29 C ATOM 187 C ALA B 12 0.304 -0.160 -2.299 1.00 0.27 C ATOM 188 O ALA B 12 0.549 1.007 -2.585 1.00 0.28 O ATOM 189 CB ALA B 12 0.436 -1.936 -4.063 1.00 0.32 C ATOM 0 H ALA B 12 1.028 -3.192 -1.971 1.00 0.28 H new ATOM 0 HA ALA B 12 2.082 -0.914 -3.248 1.00 0.29 H new ATOM 0 HB1 ALA B 12 0.275 -1.187 -4.839 1.00 0.32 H new ATOM 0 HB2 ALA B 12 1.059 -2.739 -4.457 1.00 0.32 H new ATOM 0 HB3 ALA B 12 -0.524 -2.344 -3.747 1.00 0.32 H new ATOM 195 N LEU B 13 -0.633 -0.522 -1.423 1.00 0.26 N ATOM 196 CA LEU B 13 -1.446 0.471 -0.749 1.00 0.25 C ATOM 197 C LEU B 13 -0.584 1.308 0.201 1.00 0.24 C ATOM 198 O LEU B 13 -0.566 2.537 0.112 1.00 0.26 O ATOM 199 CB LEU B 13 -2.565 -0.215 0.024 1.00 0.27 C ATOM 200 CG LEU B 13 -3.577 -0.960 -0.841 1.00 0.31 C ATOM 201 CD1 LEU B 13 -4.333 -1.969 -0.003 1.00 0.37 C ATOM 202 CD2 LEU B 13 -4.537 0.016 -1.503 1.00 0.41 C ATOM 0 H LEU B 13 -0.841 -1.488 -1.170 1.00 0.26 H new ATOM 0 HA LEU B 13 -1.884 1.134 -1.495 1.00 0.25 H new ATOM 0 HB2 LEU B 13 -2.122 -0.919 0.728 1.00 0.27 H new ATOM 0 HB3 LEU B 13 -3.094 0.535 0.613 1.00 0.27 H new ATOM 0 HG LEU B 13 -3.041 -1.492 -1.627 1.00 0.31 H new ATOM 0 HD11 LEU B 13 -5.053 -2.496 -0.629 1.00 0.37 H new ATOM 0 HD12 LEU B 13 -3.632 -2.685 0.425 1.00 0.37 H new ATOM 0 HD13 LEU B 13 -4.860 -1.453 0.800 1.00 0.37 H new ATOM 0 HD21 LEU B 13 -5.251 -0.535 -2.116 1.00 0.41 H new ATOM 0 HD22 LEU B 13 -5.073 0.576 -0.736 1.00 0.41 H new ATOM 0 HD23 LEU B 13 -3.977 0.707 -2.132 1.00 0.41 H new ATOM 214 N THR B 14 0.141 0.640 1.106 1.00 0.26 N ATOM 215 CA THR B 14 1.001 1.352 2.062 1.00 0.28 C ATOM 216 C THR B 14 2.077 2.192 1.349 1.00 0.29 C ATOM 217 O THR B 14 2.270 3.361 1.689 1.00 0.30 O ATOM 218 CB THR B 14 1.659 0.408 3.099 1.00 0.34 C ATOM 219 OG1 THR B 14 2.107 1.160 4.231 1.00 0.41 O ATOM 220 CG2 THR B 14 2.840 -0.333 2.510 1.00 0.40 C ATOM 0 H THR B 14 0.151 -0.376 1.197 1.00 0.26 H new ATOM 0 HA THR B 14 0.340 2.026 2.607 1.00 0.28 H new ATOM 0 HB THR B 14 0.905 -0.319 3.401 1.00 0.34 H new ATOM 0 HG1 THR B 14 2.520 0.556 4.882 1.00 0.41 H new ATOM 0 HG21 THR B 14 3.275 -0.985 3.267 1.00 0.40 H new ATOM 0 HG22 THR B 14 2.507 -0.933 1.663 1.00 0.40 H new ATOM 0 HG23 THR B 14 3.589 0.384 2.175 1.00 0.40 H new ATOM 228 N VAL B 15 2.767 1.629 0.341 1.00 0.30 N ATOM 229 CA VAL B 15 3.757 2.380 -0.378 1.00 0.33 C ATOM 230 C VAL B 15 3.109 3.565 -1.074 1.00 0.30 C ATOM 231 O VAL B 15 3.611 4.685 -1.007 1.00 0.32 O ATOM 232 CB VAL B 15 4.467 1.528 -1.416 1.00 0.36 C ATOM 233 CG1 VAL B 15 5.326 2.430 -2.242 1.00 0.40 C ATOM 234 CG2 VAL B 15 5.291 0.438 -0.756 1.00 0.40 C ATOM 0 H VAL B 15 2.645 0.667 0.024 1.00 0.30 H new ATOM 0 HA VAL B 15 4.493 2.725 0.349 1.00 0.33 H new ATOM 0 HB VAL B 15 3.737 1.027 -2.051 1.00 0.36 H new ATOM 0 HG11 VAL B 15 5.849 1.843 -2.997 1.00 0.40 H new ATOM 0 HG12 VAL B 15 4.703 3.178 -2.731 1.00 0.40 H new ATOM 0 HG13 VAL B 15 6.054 2.927 -1.601 1.00 0.40 H new ATOM 0 HG21 VAL B 15 5.788 -0.157 -1.522 1.00 0.40 H new ATOM 0 HG22 VAL B 15 6.039 0.891 -0.106 1.00 0.40 H new ATOM 0 HG23 VAL B 15 4.638 -0.204 -0.165 1.00 0.40 H new ATOM 244 N PHE B 16 1.970 3.316 -1.714 1.00 0.29 N ATOM 245 CA PHE B 16 1.233 4.388 -2.380 1.00 0.28 C ATOM 246 C PHE B 16 0.973 5.500 -1.368 1.00 0.26 C ATOM 247 O PHE B 16 1.080 6.682 -1.671 1.00 0.27 O ATOM 248 CB PHE B 16 -0.090 3.867 -2.950 1.00 0.30 C ATOM 249 CG PHE B 16 -0.862 4.883 -3.745 1.00 0.37 C ATOM 250 CD1 PHE B 16 -0.323 5.442 -4.892 1.00 0.50 C ATOM 251 CD2 PHE B 16 -2.129 5.276 -3.343 1.00 0.45 C ATOM 252 CE1 PHE B 16 -1.033 6.374 -5.624 1.00 0.62 C ATOM 253 CE2 PHE B 16 -2.843 6.208 -4.071 1.00 0.57 C ATOM 254 CZ PHE B 16 -2.294 6.758 -5.213 1.00 0.64 C ATOM 0 H PHE B 16 1.541 2.394 -1.786 1.00 0.29 H new ATOM 0 HA PHE B 16 1.823 4.772 -3.212 1.00 0.28 H new ATOM 0 HB2 PHE B 16 0.115 3.005 -3.585 1.00 0.30 H new ATOM 0 HB3 PHE B 16 -0.713 3.516 -2.128 1.00 0.30 H new ATOM 0 HD1 PHE B 16 0.663 5.146 -5.218 1.00 0.50 H new ATOM 0 HD2 PHE B 16 -2.563 4.849 -2.451 1.00 0.45 H new ATOM 0 HE1 PHE B 16 -0.602 6.802 -6.517 1.00 0.62 H new ATOM 0 HE2 PHE B 16 -3.829 6.506 -3.748 1.00 0.57 H new ATOM 0 HZ PHE B 16 -2.850 7.487 -5.783 1.00 0.64 H new ATOM 264 N LEU B 17 0.679 5.105 -0.141 1.00 0.25 N ATOM 265 CA LEU B 17 0.457 6.065 0.921 1.00 0.25 C ATOM 266 C LEU B 17 1.758 6.781 1.298 1.00 0.24 C ATOM 267 O LEU B 17 1.748 7.978 1.607 1.00 0.24 O ATOM 268 CB LEU B 17 -0.132 5.373 2.145 1.00 0.28 C ATOM 269 CG LEU B 17 -1.502 4.739 1.927 1.00 0.32 C ATOM 270 CD1 LEU B 17 -1.753 3.669 2.969 1.00 0.35 C ATOM 271 CD2 LEU B 17 -2.594 5.797 1.971 1.00 0.44 C ATOM 0 H LEU B 17 0.589 4.129 0.142 1.00 0.25 H new ATOM 0 HA LEU B 17 -0.250 6.811 0.558 1.00 0.25 H new ATOM 0 HB2 LEU B 17 0.561 4.600 2.476 1.00 0.28 H new ATOM 0 HB3 LEU B 17 -0.209 6.100 2.954 1.00 0.28 H new ATOM 0 HG LEU B 17 -1.519 4.275 0.941 1.00 0.32 H new ATOM 0 HD11 LEU B 17 -2.734 3.223 2.804 1.00 0.35 H new ATOM 0 HD12 LEU B 17 -0.986 2.898 2.891 1.00 0.35 H new ATOM 0 HD13 LEU B 17 -1.720 4.114 3.963 1.00 0.35 H new ATOM 0 HD21 LEU B 17 -3.564 5.325 1.813 1.00 0.44 H new ATOM 0 HD22 LEU B 17 -2.584 6.290 2.943 1.00 0.44 H new ATOM 0 HD23 LEU B 17 -2.418 6.535 1.188 1.00 0.44 H new ATOM 283 N LEU B 18 2.893 6.068 1.250 1.00 0.27 N ATOM 284 CA LEU B 18 4.150 6.647 1.576 1.00 0.28 C ATOM 285 C LEU B 18 4.487 7.742 0.587 1.00 0.26 C ATOM 286 O LEU B 18 4.871 8.847 0.962 1.00 0.27 O ATOM 287 CB LEU B 18 5.155 5.501 1.569 1.00 0.34 C ATOM 288 CG LEU B 18 6.178 5.450 0.442 1.00 0.36 C ATOM 289 CD1 LEU B 18 7.185 6.572 0.576 1.00 0.38 C ATOM 290 CD2 LEU B 18 6.886 4.105 0.428 1.00 0.43 C ATOM 0 H LEU B 18 2.938 5.084 0.983 1.00 0.27 H new ATOM 0 HA LEU B 18 4.152 7.127 2.554 1.00 0.28 H new ATOM 0 HB2 LEU B 18 5.700 5.530 2.513 1.00 0.34 H new ATOM 0 HB3 LEU B 18 4.595 4.566 1.553 1.00 0.34 H new ATOM 0 HG LEU B 18 5.649 5.577 -0.502 1.00 0.36 H new ATOM 0 HD11 LEU B 18 7.905 6.514 -0.240 1.00 0.38 H new ATOM 0 HD12 LEU B 18 6.668 7.531 0.537 1.00 0.38 H new ATOM 0 HD13 LEU B 18 7.708 6.480 1.528 1.00 0.38 H new ATOM 0 HD21 LEU B 18 7.614 4.085 -0.383 1.00 0.43 H new ATOM 0 HD22 LEU B 18 7.398 3.953 1.378 1.00 0.43 H new ATOM 0 HD23 LEU B 18 6.155 3.310 0.279 1.00 0.43 H new ATOM 302 N LEU B 19 4.354 7.411 -0.678 1.00 0.27 N ATOM 303 CA LEU B 19 4.660 8.361 -1.735 1.00 0.27 C ATOM 304 C LEU B 19 3.698 9.527 -1.750 1.00 0.25 C ATOM 305 O LEU B 19 4.154 10.659 -1.746 1.00 0.27 O ATOM 306 CB LEU B 19 4.762 7.666 -3.096 1.00 0.31 C ATOM 307 CG LEU B 19 3.660 6.659 -3.414 1.00 0.31 C ATOM 308 CD1 LEU B 19 2.496 7.323 -4.117 1.00 0.33 C ATOM 309 CD2 LEU B 19 4.203 5.528 -4.255 1.00 0.37 C ATOM 0 H LEU B 19 4.038 6.497 -1.003 1.00 0.27 H new ATOM 0 HA LEU B 19 5.641 8.784 -1.519 1.00 0.27 H new ATOM 0 HB2 LEU B 19 4.765 8.430 -3.873 1.00 0.31 H new ATOM 0 HB3 LEU B 19 5.722 7.153 -3.150 1.00 0.31 H new ATOM 0 HG LEU B 19 3.297 6.253 -2.470 1.00 0.31 H new ATOM 0 HD11 LEU B 19 1.728 6.580 -4.330 1.00 0.33 H new ATOM 0 HD12 LEU B 19 2.080 8.101 -3.477 1.00 0.33 H new ATOM 0 HD13 LEU B 19 2.840 7.767 -5.051 1.00 0.33 H new ATOM 0 HD21 LEU B 19 3.403 4.820 -4.472 1.00 0.37 H new ATOM 0 HD22 LEU B 19 4.598 5.927 -5.189 1.00 0.37 H new ATOM 0 HD23 LEU B 19 5.000 5.020 -3.711 1.00 0.37 H new ATOM 321 N ILE B 20 2.389 9.280 -1.717 1.00 0.24 N ATOM 322 CA ILE B 20 1.429 10.383 -1.680 1.00 0.26 C ATOM 323 C ILE B 20 1.730 11.273 -0.482 1.00 0.26 C ATOM 324 O ILE B 20 1.485 12.478 -0.504 1.00 0.31 O ATOM 325 CB ILE B 20 -0.038 9.917 -1.621 1.00 0.29 C ATOM 326 CG1 ILE B 20 -0.343 9.183 -0.314 1.00 0.29 C ATOM 327 CG2 ILE B 20 -0.347 9.041 -2.814 1.00 0.34 C ATOM 328 CD1 ILE B 20 -1.799 8.798 -0.159 1.00 0.37 C ATOM 0 H ILE B 20 1.975 8.348 -1.715 1.00 0.24 H new ATOM 0 HA ILE B 20 1.544 10.934 -2.614 1.00 0.26 H new ATOM 0 HB ILE B 20 -0.678 10.799 -1.653 1.00 0.29 H new ATOM 0 HG12 ILE B 20 0.269 8.283 -0.261 1.00 0.29 H new ATOM 0 HG13 ILE B 20 -0.052 9.816 0.524 1.00 0.29 H new ATOM 0 HG21 ILE B 20 -1.386 8.715 -2.766 1.00 0.34 H new ATOM 0 HG22 ILE B 20 -0.186 9.606 -3.732 1.00 0.34 H new ATOM 0 HG23 ILE B 20 0.308 8.170 -2.805 1.00 0.34 H new ATOM 0 HD11 ILE B 20 -1.940 8.282 0.791 1.00 0.37 H new ATOM 0 HD12 ILE B 20 -2.417 9.696 -0.179 1.00 0.37 H new ATOM 0 HD13 ILE B 20 -2.090 8.139 -0.977 1.00 0.37 H new ATOM 340 N SER B 21 2.322 10.669 0.546 1.00 0.24 N ATOM 341 CA SER B 21 2.721 11.422 1.730 1.00 0.27 C ATOM 342 C SER B 21 3.989 12.214 1.436 1.00 0.24 C ATOM 343 O SER B 21 4.046 13.422 1.645 1.00 0.29 O ATOM 344 CB SER B 21 2.997 10.494 2.897 1.00 0.30 C ATOM 345 OG SER B 21 1.815 9.860 3.356 1.00 0.35 O ATOM 0 H SER B 21 2.534 9.672 0.583 1.00 0.24 H new ATOM 0 HA SER B 21 1.903 12.094 1.990 1.00 0.27 H new ATOM 0 HB2 SER B 21 3.722 9.738 2.596 1.00 0.30 H new ATOM 0 HB3 SER B 21 3.446 11.060 3.713 1.00 0.30 H new ATOM 0 HG SER B 21 1.511 9.212 2.687 1.00 0.35 H new ATOM 351 N LYS B 22 5.005 11.499 0.946 1.00 0.22 N ATOM 352 CA LYS B 22 6.289 12.075 0.605 1.00 0.22 C ATOM 353 C LYS B 22 6.170 13.185 -0.433 1.00 0.21 C ATOM 354 O LYS B 22 7.023 14.071 -0.481 1.00 0.24 O ATOM 355 CB LYS B 22 7.202 10.975 0.085 1.00 0.29 C ATOM 356 CG LYS B 22 8.570 11.000 0.725 1.00 0.38 C ATOM 357 CD LYS B 22 8.443 10.833 2.226 1.00 0.45 C ATOM 358 CE LYS B 22 9.779 10.999 2.925 1.00 0.57 C ATOM 359 NZ LYS B 22 10.277 12.397 2.831 1.00 0.55 N ATOM 0 H LYS B 22 4.949 10.495 0.777 1.00 0.22 H new ATOM 0 HA LYS B 22 6.706 12.525 1.506 1.00 0.22 H new ATOM 0 HB2 LYS B 22 6.737 10.006 0.269 1.00 0.29 H new ATOM 0 HB3 LYS B 22 7.309 11.078 -0.995 1.00 0.29 H new ATOM 0 HG2 LYS B 22 9.188 10.202 0.313 1.00 0.38 H new ATOM 0 HG3 LYS B 22 9.070 11.941 0.497 1.00 0.38 H new ATOM 0 HD2 LYS B 22 7.736 11.565 2.615 1.00 0.45 H new ATOM 0 HD3 LYS B 22 8.036 9.847 2.449 1.00 0.45 H new ATOM 0 HE2 LYS B 22 9.679 10.718 3.973 1.00 0.57 H new ATOM 0 HE3 LYS B 22 10.509 10.322 2.481 1.00 0.57 H new ATOM 0 HZ1 LYS B 22 11.067 12.529 3.494 1.00 0.55 H new ATOM 0 HZ2 LYS B 22 10.604 12.585 1.862 1.00 0.55 H new ATOM 0 HZ3 LYS B 22 9.509 13.056 3.071 1.00 0.55 H new