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 -128:sc= -0.459 (180deg=-2.49!) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0346 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 93:sc= 1.28 USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N MET B 3 -0.461 -15.847 -0.257 1.00 0.48 N ATOM 41 CA MET B 3 -0.982 -14.473 -0.239 1.00 0.40 C ATOM 42 C MET B 3 0.020 -13.424 -0.763 1.00 0.35 C ATOM 43 O MET B 3 -0.099 -12.241 -0.437 1.00 0.34 O ATOM 44 CB MET B 3 -1.386 -14.098 1.182 1.00 0.48 C ATOM 45 CG MET B 3 -0.231 -14.182 2.161 1.00 0.56 C ATOM 46 SD MET B 3 -0.537 -13.274 3.687 1.00 0.76 S ATOM 47 CE MET B 3 -0.724 -11.606 3.063 1.00 0.75 C ATOM 0 HA MET B 3 -1.839 -14.463 -0.912 1.00 0.40 H new ATOM 0 HB2 MET B 3 -1.787 -13.084 1.186 1.00 0.48 H new ATOM 0 HB3 MET B 3 -2.187 -14.759 1.514 1.00 0.48 H new ATOM 0 HG2 MET B 3 -0.039 -15.228 2.399 1.00 0.56 H new ATOM 0 HG3 MET B 3 0.670 -13.792 1.687 1.00 0.56 H new ATOM 0 HE1 MET B 3 -0.063 -10.936 3.612 1.00 0.75 H new ATOM 0 HE2 MET B 3 -0.466 -11.583 2.004 1.00 0.75 H new ATOM 0 HE3 MET B 3 -1.757 -11.283 3.192 1.00 0.75 H new ATOM 57 N THR B 4 0.995 -13.847 -1.566 1.00 0.41 N ATOM 58 CA THR B 4 1.994 -12.945 -2.120 1.00 0.44 C ATOM 59 C THR B 4 1.357 -11.771 -2.871 1.00 0.38 C ATOM 60 O THR B 4 1.737 -10.617 -2.669 1.00 0.39 O ATOM 61 CB THR B 4 2.922 -13.712 -3.074 1.00 0.57 C ATOM 62 OG1 THR B 4 3.629 -14.732 -2.366 1.00 0.64 O ATOM 63 CG2 THR B 4 3.909 -12.782 -3.720 1.00 0.74 C ATOM 0 H THR B 4 1.112 -14.820 -1.848 1.00 0.41 H new ATOM 0 HA THR B 4 2.564 -12.541 -1.283 1.00 0.44 H new ATOM 0 HB THR B 4 2.305 -14.168 -3.848 1.00 0.57 H new ATOM 0 HG1 THR B 4 4.215 -15.214 -2.986 1.00 0.64 H new ATOM 0 HG21 THR B 4 4.556 -13.347 -4.391 1.00 0.74 H new ATOM 0 HG22 THR B 4 3.374 -12.020 -4.287 1.00 0.74 H new ATOM 0 HG23 THR B 4 4.515 -12.303 -2.951 1.00 0.74 H new ATOM 71 N LEU B 5 0.382 -12.067 -3.727 1.00 0.41 N ATOM 72 CA LEU B 5 -0.308 -11.029 -4.498 1.00 0.44 C ATOM 73 C LEU B 5 -0.978 -10.008 -3.572 1.00 0.36 C ATOM 74 O LEU B 5 -0.915 -8.800 -3.803 1.00 0.37 O ATOM 75 CB LEU B 5 -1.355 -11.661 -5.420 1.00 0.56 C ATOM 76 CG LEU B 5 -0.805 -12.648 -6.454 1.00 0.71 C ATOM 77 CD1 LEU B 5 -1.937 -13.252 -7.267 1.00 0.85 C ATOM 78 CD2 LEU B 5 0.200 -11.962 -7.368 1.00 0.89 C ATOM 0 H LEU B 5 0.050 -13.015 -3.906 1.00 0.41 H new ATOM 0 HA LEU B 5 0.435 -10.509 -5.102 1.00 0.44 H new ATOM 0 HB2 LEU B 5 -2.092 -12.177 -4.805 1.00 0.56 H new ATOM 0 HB3 LEU B 5 -1.880 -10.864 -5.946 1.00 0.56 H new ATOM 0 HG LEU B 5 -0.294 -13.451 -5.923 1.00 0.71 H new ATOM 0 HD11 LEU B 5 -1.528 -13.951 -7.997 1.00 0.85 H new ATOM 0 HD12 LEU B 5 -2.621 -13.780 -6.602 1.00 0.85 H new ATOM 0 HD13 LEU B 5 -2.475 -12.459 -7.786 1.00 0.85 H new ATOM 0 HD21 LEU B 5 0.579 -12.680 -8.095 1.00 0.89 H new ATOM 0 HD22 LEU B 5 -0.286 -11.138 -7.890 1.00 0.89 H new ATOM 0 HD23 LEU B 5 1.028 -11.576 -6.774 1.00 0.89 H new ATOM 90 N CYS B 6 -1.612 -10.504 -2.514 1.00 0.32 N ATOM 91 CA CYS B 6 -2.283 -9.641 -1.553 1.00 0.31 C ATOM 92 C CYS B 6 -1.299 -8.760 -0.807 1.00 0.27 C ATOM 93 O CYS B 6 -1.488 -7.558 -0.734 1.00 0.28 O ATOM 94 CB CYS B 6 -3.015 -10.456 -0.529 1.00 0.37 C ATOM 95 SG CYS B 6 -4.091 -11.741 -1.206 1.00 0.44 S ATOM 0 H CYS B 6 -1.674 -11.500 -2.302 1.00 0.32 H new ATOM 0 HA CYS B 6 -2.975 -9.023 -2.125 1.00 0.31 H new ATOM 0 HB2 CYS B 6 -2.285 -10.924 0.131 1.00 0.37 H new ATOM 0 HB3 CYS B 6 -3.616 -9.786 0.085 1.00 0.37 H new ATOM 0 HG CYS B 6 -4.668 -12.381 -0.233 1.00 0.44 H new ATOM 101 N ILE B 7 -0.245 -9.364 -0.246 1.00 0.26 N ATOM 102 CA ILE B 7 0.765 -8.596 0.486 1.00 0.27 C ATOM 103 C ILE B 7 1.358 -7.562 -0.456 1.00 0.24 C ATOM 104 O ILE B 7 1.598 -6.424 -0.064 1.00 0.28 O ATOM 105 CB ILE B 7 1.856 -9.515 1.118 1.00 0.33 C ATOM 106 CG1 ILE B 7 2.306 -8.979 2.489 1.00 0.48 C ATOM 107 CG2 ILE B 7 3.061 -9.694 0.199 1.00 0.45 C ATOM 108 CD1 ILE B 7 3.005 -7.635 2.447 1.00 0.71 C ATOM 0 H ILE B 7 -0.071 -10.368 -0.284 1.00 0.26 H new ATOM 0 HA ILE B 7 0.294 -8.087 1.327 1.00 0.27 H new ATOM 0 HB ILE B 7 1.399 -10.495 1.257 1.00 0.33 H new ATOM 0 HG12 ILE B 7 1.433 -8.899 3.137 1.00 0.48 H new ATOM 0 HG13 ILE B 7 2.976 -9.707 2.946 1.00 0.48 H new ATOM 0 HG21 ILE B 7 3.794 -10.341 0.681 1.00 0.45 H new ATOM 0 HG22 ILE B 7 2.739 -10.146 -0.739 1.00 0.45 H new ATOM 0 HG23 ILE B 7 3.512 -8.722 -0.003 1.00 0.45 H new ATOM 0 HD11 ILE B 7 3.285 -7.339 3.458 1.00 0.71 H new ATOM 0 HD12 ILE B 7 3.900 -7.710 1.830 1.00 0.71 H new ATOM 0 HD13 ILE B 7 2.333 -6.889 2.023 1.00 0.71 H new ATOM 120 N SER B 8 1.501 -7.945 -1.724 1.00 0.23 N ATOM 121 CA SER B 8 1.976 -7.027 -2.742 1.00 0.25 C ATOM 122 C SER B 8 1.001 -5.859 -2.855 1.00 0.25 C ATOM 123 O SER B 8 1.386 -4.742 -3.191 1.00 0.27 O ATOM 124 CB SER B 8 2.121 -7.726 -4.095 1.00 0.33 C ATOM 125 OG SER B 8 2.585 -6.829 -5.091 1.00 0.44 O ATOM 0 H SER B 8 1.294 -8.884 -2.064 1.00 0.23 H new ATOM 0 HA SER B 8 2.961 -6.661 -2.452 1.00 0.25 H new ATOM 0 HB2 SER B 8 2.815 -8.561 -4.003 1.00 0.33 H new ATOM 0 HB3 SER B 8 1.160 -8.142 -4.397 1.00 0.33 H new ATOM 0 HG SER B 8 2.670 -7.303 -5.944 1.00 0.44 H new ATOM 131 N VAL B 9 -0.272 -6.103 -2.548 1.00 0.26 N ATOM 132 CA VAL B 9 -1.252 -5.046 -2.604 1.00 0.31 C ATOM 133 C VAL B 9 -1.333 -4.293 -1.283 1.00 0.33 C ATOM 134 O VAL B 9 -1.561 -3.087 -1.269 1.00 0.38 O ATOM 135 CB VAL B 9 -2.619 -5.611 -3.027 1.00 0.38 C ATOM 136 CG1 VAL B 9 -3.763 -4.893 -2.346 1.00 0.50 C ATOM 137 CG2 VAL B 9 -2.771 -5.550 -4.539 1.00 0.52 C ATOM 0 H VAL B 9 -0.635 -7.013 -2.263 1.00 0.26 H new ATOM 0 HA VAL B 9 -0.939 -4.323 -3.358 1.00 0.31 H new ATOM 0 HB VAL B 9 -2.657 -6.653 -2.709 1.00 0.38 H new ATOM 0 HG11 VAL B 9 -4.709 -5.324 -2.673 1.00 0.50 H new ATOM 0 HG12 VAL B 9 -3.669 -5.002 -1.266 1.00 0.50 H new ATOM 0 HG13 VAL B 9 -3.736 -3.835 -2.608 1.00 0.50 H new ATOM 0 HG21 VAL B 9 -3.743 -5.953 -4.824 1.00 0.52 H new ATOM 0 HG22 VAL B 9 -2.696 -4.514 -4.871 1.00 0.52 H new ATOM 0 HG23 VAL B 9 -1.983 -6.139 -5.008 1.00 0.52 H new ATOM 147 N LEU B 10 -1.086 -4.984 -0.180 1.00 0.33 N ATOM 148 CA LEU B 10 -1.089 -4.334 1.126 1.00 0.38 C ATOM 149 C LEU B 10 0.041 -3.334 1.136 1.00 0.36 C ATOM 150 O LEU B 10 -0.052 -2.236 1.698 1.00 0.40 O ATOM 151 CB LEU B 10 -0.886 -5.344 2.254 1.00 0.41 C ATOM 152 CG LEU B 10 -1.665 -6.641 2.101 1.00 0.42 C ATOM 153 CD1 LEU B 10 -1.338 -7.600 3.235 1.00 0.51 C ATOM 154 CD2 LEU B 10 -3.163 -6.370 2.044 1.00 0.53 C ATOM 0 H LEU B 10 -0.883 -5.983 -0.160 1.00 0.33 H new ATOM 0 HA LEU B 10 -2.052 -3.850 1.290 1.00 0.38 H new ATOM 0 HB2 LEU B 10 0.176 -5.581 2.323 1.00 0.41 H new ATOM 0 HB3 LEU B 10 -1.170 -4.876 3.197 1.00 0.41 H new ATOM 0 HG LEU B 10 -1.368 -7.106 1.161 1.00 0.42 H new ATOM 0 HD11 LEU B 10 -1.906 -8.522 3.107 1.00 0.51 H new ATOM 0 HD12 LEU B 10 -0.272 -7.826 3.224 1.00 0.51 H new ATOM 0 HD13 LEU B 10 -1.602 -7.141 4.188 1.00 0.51 H new ATOM 0 HD21 LEU B 10 -3.699 -7.313 1.934 1.00 0.53 H new ATOM 0 HD22 LEU B 10 -3.479 -5.878 2.964 1.00 0.53 H new ATOM 0 HD23 LEU B 10 -3.384 -5.726 1.193 1.00 0.53 H new ATOM 166 N LEU B 11 1.104 -3.717 0.446 1.00 0.30 N ATOM 167 CA LEU B 11 2.247 -2.848 0.329 1.00 0.30 C ATOM 168 C LEU B 11 2.029 -1.839 -0.772 1.00 0.28 C ATOM 169 O LEU B 11 2.419 -0.697 -0.627 1.00 0.31 O ATOM 170 CB LEU B 11 3.561 -3.583 0.137 1.00 0.31 C ATOM 171 CG LEU B 11 3.649 -4.565 -1.034 1.00 0.30 C ATOM 172 CD1 LEU B 11 4.121 -3.860 -2.299 1.00 0.33 C ATOM 173 CD2 LEU B 11 4.590 -5.711 -0.690 1.00 0.39 C ATOM 0 H LEU B 11 1.192 -4.613 -0.033 1.00 0.30 H new ATOM 0 HA LEU B 11 2.336 -2.331 1.285 1.00 0.30 H new ATOM 0 HB2 LEU B 11 4.349 -2.840 0.015 1.00 0.31 H new ATOM 0 HB3 LEU B 11 3.779 -4.130 1.054 1.00 0.31 H new ATOM 0 HG LEU B 11 2.653 -4.967 -1.218 1.00 0.30 H new ATOM 0 HD11 LEU B 11 4.176 -4.578 -3.117 1.00 0.33 H new ATOM 0 HD12 LEU B 11 3.418 -3.068 -2.558 1.00 0.33 H new ATOM 0 HD13 LEU B 11 5.107 -3.429 -2.129 1.00 0.33 H new ATOM 0 HD21 LEU B 11 4.644 -6.402 -1.531 1.00 0.39 H new ATOM 0 HD22 LEU B 11 5.584 -5.315 -0.481 1.00 0.39 H new ATOM 0 HD23 LEU B 11 4.217 -6.237 0.189 1.00 0.39 H new ATOM 185 N ALA B 12 1.374 -2.232 -1.866 1.00 0.27 N ATOM 186 CA ALA B 12 1.101 -1.267 -2.915 1.00 0.29 C ATOM 187 C ALA B 12 0.285 -0.143 -2.309 1.00 0.32 C ATOM 188 O ALA B 12 0.509 1.028 -2.602 1.00 0.34 O ATOM 189 CB ALA B 12 0.381 -1.902 -4.095 1.00 0.33 C ATOM 0 H ALA B 12 1.036 -3.178 -2.040 1.00 0.27 H new ATOM 0 HA ALA B 12 2.040 -0.879 -3.310 1.00 0.29 H new ATOM 0 HB1 ALA B 12 0.196 -1.146 -4.858 1.00 0.33 H new ATOM 0 HB2 ALA B 12 0.999 -2.696 -4.514 1.00 0.33 H new ATOM 0 HB3 ALA B 12 -0.568 -2.320 -3.760 1.00 0.33 H new ATOM 195 N LEU B 13 -0.616 -0.512 -1.400 1.00 0.36 N ATOM 196 CA LEU B 13 -1.412 0.474 -0.696 1.00 0.41 C ATOM 197 C LEU B 13 -0.524 1.307 0.232 1.00 0.41 C ATOM 198 O LEU B 13 -0.496 2.536 0.136 1.00 0.43 O ATOM 199 CB LEU B 13 -2.504 -0.220 0.107 1.00 0.47 C ATOM 200 CG LEU B 13 -3.548 -0.950 -0.729 1.00 0.52 C ATOM 201 CD1 LEU B 13 -4.276 -1.968 0.123 1.00 0.59 C ATOM 202 CD2 LEU B 13 -4.530 0.038 -1.342 1.00 0.63 C ATOM 0 H LEU B 13 -0.807 -1.480 -1.140 1.00 0.36 H new ATOM 0 HA LEU B 13 -1.875 1.139 -1.424 1.00 0.41 H new ATOM 0 HB2 LEU B 13 -2.038 -0.935 0.785 1.00 0.47 H new ATOM 0 HB3 LEU B 13 -3.009 0.523 0.725 1.00 0.47 H new ATOM 0 HG LEU B 13 -3.043 -1.473 -1.541 1.00 0.52 H new ATOM 0 HD11 LEU B 13 -5.020 -2.485 -0.483 1.00 0.59 H new ATOM 0 HD12 LEU B 13 -3.562 -2.692 0.515 1.00 0.59 H new ATOM 0 HD13 LEU B 13 -4.771 -1.462 0.951 1.00 0.59 H new ATOM 0 HD21 LEU B 13 -5.268 -0.503 -1.935 1.00 0.63 H new ATOM 0 HD22 LEU B 13 -5.035 0.588 -0.548 1.00 0.63 H new ATOM 0 HD23 LEU B 13 -3.991 0.737 -1.982 1.00 0.63 H new ATOM 214 N THR B 14 0.212 0.636 1.124 1.00 0.40 N ATOM 215 CA THR B 14 1.097 1.343 2.058 1.00 0.42 C ATOM 216 C THR B 14 2.155 2.184 1.319 1.00 0.38 C ATOM 217 O THR B 14 2.362 3.349 1.664 1.00 0.41 O ATOM 218 CB THR B 14 1.779 0.396 3.075 1.00 0.46 C ATOM 219 OG1 THR B 14 2.311 1.153 4.168 1.00 0.52 O ATOM 220 CG2 THR B 14 2.902 -0.393 2.438 1.00 0.45 C ATOM 0 H THR B 14 0.214 -0.380 1.220 1.00 0.40 H new ATOM 0 HA THR B 14 0.452 2.016 2.622 1.00 0.42 H new ATOM 0 HB THR B 14 1.020 -0.302 3.430 1.00 0.46 H new ATOM 0 HG1 THR B 14 2.739 0.547 4.808 1.00 0.52 H new ATOM 0 HG21 THR B 14 3.356 -1.046 3.183 1.00 0.45 H new ATOM 0 HG22 THR B 14 2.505 -0.995 1.621 1.00 0.45 H new ATOM 0 HG23 THR B 14 3.655 0.294 2.050 1.00 0.45 H new ATOM 228 N VAL B 15 2.811 1.627 0.285 1.00 0.35 N ATOM 229 CA VAL B 15 3.780 2.384 -0.460 1.00 0.35 C ATOM 230 C VAL B 15 3.112 3.578 -1.124 1.00 0.35 C ATOM 231 O VAL B 15 3.617 4.697 -1.053 1.00 0.36 O ATOM 232 CB VAL B 15 4.457 1.541 -1.528 1.00 0.35 C ATOM 233 CG1 VAL B 15 5.308 2.448 -2.356 1.00 0.40 C ATOM 234 CG2 VAL B 15 5.283 0.431 -0.905 1.00 0.38 C ATOM 0 H VAL B 15 2.677 0.668 -0.035 1.00 0.35 H new ATOM 0 HA VAL B 15 4.539 2.721 0.246 1.00 0.35 H new ATOM 0 HB VAL B 15 3.707 1.058 -2.155 1.00 0.35 H new ATOM 0 HG11 VAL B 15 5.808 1.869 -3.133 1.00 0.40 H new ATOM 0 HG12 VAL B 15 4.683 3.212 -2.818 1.00 0.40 H new ATOM 0 HG13 VAL B 15 6.055 2.925 -1.722 1.00 0.40 H new ATOM 0 HG21 VAL B 15 5.756 -0.156 -1.692 1.00 0.38 H new ATOM 0 HG22 VAL B 15 6.051 0.865 -0.265 1.00 0.38 H new ATOM 0 HG23 VAL B 15 4.636 -0.214 -0.310 1.00 0.38 H new ATOM 244 N PHE B 16 1.957 3.338 -1.743 1.00 0.37 N ATOM 245 CA PHE B 16 1.205 4.420 -2.376 1.00 0.40 C ATOM 246 C PHE B 16 0.956 5.515 -1.344 1.00 0.40 C ATOM 247 O PHE B 16 0.998 6.704 -1.649 1.00 0.42 O ATOM 248 CB PHE B 16 -0.125 3.911 -2.944 1.00 0.46 C ATOM 249 CG PHE B 16 -0.948 4.972 -3.622 1.00 0.62 C ATOM 250 CD1 PHE B 16 -0.454 5.656 -4.722 1.00 0.76 C ATOM 251 CD2 PHE B 16 -2.214 5.284 -3.156 1.00 0.77 C ATOM 252 CE1 PHE B 16 -1.210 6.632 -5.343 1.00 0.97 C ATOM 253 CE2 PHE B 16 -2.974 6.260 -3.774 1.00 0.97 C ATOM 254 CZ PHE B 16 -2.471 6.934 -4.869 1.00 1.05 C ATOM 0 H PHE B 16 1.526 2.417 -1.819 1.00 0.37 H new ATOM 0 HA PHE B 16 1.786 4.819 -3.208 1.00 0.40 H new ATOM 0 HB2 PHE B 16 0.079 3.113 -3.658 1.00 0.46 H new ATOM 0 HB3 PHE B 16 -0.710 3.474 -2.135 1.00 0.46 H new ATOM 0 HD1 PHE B 16 0.532 5.424 -5.097 1.00 0.76 H new ATOM 0 HD2 PHE B 16 -2.612 4.759 -2.300 1.00 0.77 H new ATOM 0 HE1 PHE B 16 -0.814 7.158 -6.199 1.00 0.97 H new ATOM 0 HE2 PHE B 16 -3.960 6.495 -3.401 1.00 0.97 H new ATOM 0 HZ PHE B 16 -3.063 7.696 -5.354 1.00 1.05 H new ATOM 264 N LEU B 17 0.739 5.105 -0.105 1.00 0.40 N ATOM 265 CA LEU B 17 0.536 6.055 0.970 1.00 0.43 C ATOM 266 C LEU B 17 1.850 6.748 1.348 1.00 0.40 C ATOM 267 O LEU B 17 1.851 7.928 1.705 1.00 0.41 O ATOM 268 CB LEU B 17 -0.061 5.353 2.184 1.00 0.49 C ATOM 269 CG LEU B 17 -1.442 4.747 1.956 1.00 0.56 C ATOM 270 CD1 LEU B 17 -1.710 3.664 2.979 1.00 0.62 C ATOM 271 CD2 LEU B 17 -2.515 5.823 2.019 1.00 0.67 C ATOM 0 H LEU B 17 0.699 4.126 0.178 1.00 0.40 H new ATOM 0 HA LEU B 17 -0.160 6.819 0.624 1.00 0.43 H new ATOM 0 HB2 LEU B 17 0.620 4.563 2.501 1.00 0.49 H new ATOM 0 HB3 LEU B 17 -0.124 6.067 3.005 1.00 0.49 H new ATOM 0 HG LEU B 17 -1.468 4.301 0.962 1.00 0.56 H new ATOM 0 HD11 LEU B 17 -2.698 3.238 2.807 1.00 0.62 H new ATOM 0 HD12 LEU B 17 -0.957 2.882 2.887 1.00 0.62 H new ATOM 0 HD13 LEU B 17 -1.668 4.091 3.981 1.00 0.62 H new ATOM 0 HD21 LEU B 17 -3.493 5.371 1.854 1.00 0.67 H new ATOM 0 HD22 LEU B 17 -2.496 6.299 2.999 1.00 0.67 H new ATOM 0 HD23 LEU B 17 -2.326 6.571 1.249 1.00 0.67 H new ATOM 283 N LEU B 18 2.980 6.035 1.250 1.00 0.38 N ATOM 284 CA LEU B 18 4.247 6.598 1.574 1.00 0.38 C ATOM 285 C LEU B 18 4.576 7.702 0.592 1.00 0.35 C ATOM 286 O LEU B 18 4.950 8.815 0.971 1.00 0.36 O ATOM 287 CB LEU B 18 5.243 5.442 1.535 1.00 0.41 C ATOM 288 CG LEU B 18 6.245 5.396 0.389 1.00 0.42 C ATOM 289 CD1 LEU B 18 7.269 6.503 0.525 1.00 0.47 C ATOM 290 CD2 LEU B 18 6.935 4.043 0.340 1.00 0.47 C ATOM 0 H LEU B 18 3.016 5.063 0.944 1.00 0.38 H new ATOM 0 HA LEU B 18 4.269 7.061 2.560 1.00 0.38 H new ATOM 0 HB2 LEU B 18 5.805 5.455 2.469 1.00 0.41 H new ATOM 0 HB3 LEU B 18 4.674 4.512 1.518 1.00 0.41 H new ATOM 0 HG LEU B 18 5.701 5.545 -0.544 1.00 0.42 H new ATOM 0 HD11 LEU B 18 7.974 6.450 -0.305 1.00 0.47 H new ATOM 0 HD12 LEU B 18 6.764 7.469 0.511 1.00 0.47 H new ATOM 0 HD13 LEU B 18 7.807 6.388 1.466 1.00 0.47 H new ATOM 0 HD21 LEU B 18 7.648 4.028 -0.485 1.00 0.47 H new ATOM 0 HD22 LEU B 18 7.462 3.869 1.278 1.00 0.47 H new ATOM 0 HD23 LEU B 18 6.191 3.260 0.191 1.00 0.47 H new ATOM 302 N LEU B 19 4.435 7.377 -0.675 1.00 0.35 N ATOM 303 CA LEU B 19 4.717 8.338 -1.723 1.00 0.35 C ATOM 304 C LEU B 19 3.716 9.470 -1.703 1.00 0.34 C ATOM 305 O LEU B 19 4.115 10.624 -1.690 1.00 0.36 O ATOM 306 CB LEU B 19 4.812 7.658 -3.094 1.00 0.39 C ATOM 307 CG LEU B 19 3.714 6.645 -3.422 1.00 0.40 C ATOM 308 CD1 LEU B 19 2.524 7.317 -4.078 1.00 0.44 C ATOM 309 CD2 LEU B 19 4.255 5.551 -4.315 1.00 0.47 C ATOM 0 H LEU B 19 4.129 6.461 -1.004 1.00 0.35 H new ATOM 0 HA LEU B 19 5.695 8.778 -1.529 1.00 0.35 H new ATOM 0 HB2 LEU B 19 4.805 8.432 -3.862 1.00 0.39 H new ATOM 0 HB3 LEU B 19 5.775 7.153 -3.160 1.00 0.39 H new ATOM 0 HG LEU B 19 3.377 6.202 -2.485 1.00 0.40 H new ATOM 0 HD11 LEU B 19 1.761 6.571 -4.299 1.00 0.44 H new ATOM 0 HD12 LEU B 19 2.113 8.068 -3.403 1.00 0.44 H new ATOM 0 HD13 LEU B 19 2.842 7.796 -5.004 1.00 0.44 H new ATOM 0 HD21 LEU B 19 3.461 4.838 -4.539 1.00 0.47 H new ATOM 0 HD22 LEU B 19 4.623 5.988 -5.243 1.00 0.47 H new ATOM 0 HD23 LEU B 19 5.071 5.037 -3.807 1.00 0.47 H new ATOM 321 N ILE B 20 2.428 9.155 -1.646 1.00 0.36 N ATOM 322 CA ILE B 20 1.405 10.192 -1.577 1.00 0.38 C ATOM 323 C ILE B 20 1.691 11.122 -0.393 1.00 0.35 C ATOM 324 O ILE B 20 1.368 12.308 -0.425 1.00 0.38 O ATOM 325 CB ILE B 20 -0.028 9.606 -1.479 1.00 0.44 C ATOM 326 CG1 ILE B 20 -1.028 10.601 -2.054 1.00 0.52 C ATOM 327 CG2 ILE B 20 -0.403 9.255 -0.046 1.00 0.47 C ATOM 328 CD1 ILE B 20 -0.678 11.035 -3.455 1.00 0.61 C ATOM 0 H ILE B 20 2.069 8.200 -1.646 1.00 0.36 H new ATOM 0 HA ILE B 20 1.447 10.760 -2.506 1.00 0.38 H new ATOM 0 HB ILE B 20 -0.052 8.682 -2.057 1.00 0.44 H new ATOM 0 HG12 ILE B 20 -2.021 10.152 -2.055 1.00 0.52 H new ATOM 0 HG13 ILE B 20 -1.075 11.477 -1.408 1.00 0.52 H new ATOM 0 HG21 ILE B 20 -1.414 8.848 -0.024 1.00 0.47 H new ATOM 0 HG22 ILE B 20 0.295 8.513 0.342 1.00 0.47 H new ATOM 0 HG23 ILE B 20 -0.359 10.152 0.572 1.00 0.47 H new ATOM 0 HD11 ILE B 20 -1.425 11.743 -3.814 1.00 0.61 H new ATOM 0 HD12 ILE B 20 0.303 11.511 -3.454 1.00 0.61 H new ATOM 0 HD13 ILE B 20 -0.659 10.165 -4.111 1.00 0.61 H new ATOM 340 N SER B 21 2.355 10.573 0.630 1.00 0.35 N ATOM 341 CA SER B 21 2.741 11.357 1.804 1.00 0.38 C ATOM 342 C SER B 21 3.913 12.264 1.475 1.00 0.37 C ATOM 343 O SER B 21 3.876 13.468 1.719 1.00 0.41 O ATOM 344 CB SER B 21 3.175 10.449 2.934 1.00 0.42 C ATOM 345 OG SER B 21 2.080 9.747 3.497 1.00 0.47 O ATOM 0 H SER B 21 2.635 9.593 0.667 1.00 0.35 H new ATOM 0 HA SER B 21 1.873 11.945 2.101 1.00 0.38 H new ATOM 0 HB2 SER B 21 3.912 9.736 2.564 1.00 0.42 H new ATOM 0 HB3 SER B 21 3.664 11.041 3.708 1.00 0.42 H new ATOM 0 HG SER B 21 1.987 8.877 3.055 1.00 0.47 H new ATOM 351 N LYS B 22 4.958 11.658 0.915 1.00 0.38 N ATOM 352 CA LYS B 22 6.153 12.372 0.531 1.00 0.42 C ATOM 353 C LYS B 22 5.809 13.468 -0.469 1.00 0.40 C ATOM 354 O LYS B 22 6.350 14.572 -0.407 1.00 0.46 O ATOM 355 CB LYS B 22 7.142 11.384 -0.079 1.00 0.49 C ATOM 356 CG LYS B 22 8.534 11.464 0.518 1.00 0.58 C ATOM 357 CD LYS B 22 8.518 11.051 1.980 1.00 0.66 C ATOM 358 CE LYS B 22 9.907 11.123 2.598 1.00 0.85 C ATOM 359 NZ LYS B 22 9.900 10.734 4.036 1.00 1.02 N ATOM 0 H LYS B 22 4.991 10.658 0.719 1.00 0.38 H new ATOM 0 HA LYS B 22 6.602 12.840 1.407 1.00 0.42 H new ATOM 0 HB2 LYS B 22 6.758 10.372 0.052 1.00 0.49 H new ATOM 0 HB3 LYS B 22 7.206 11.564 -1.152 1.00 0.49 H new ATOM 0 HG2 LYS B 22 9.212 10.818 -0.040 1.00 0.58 H new ATOM 0 HG3 LYS B 22 8.916 12.481 0.427 1.00 0.58 H new ATOM 0 HD2 LYS B 22 7.839 11.699 2.534 1.00 0.66 H new ATOM 0 HD3 LYS B 22 8.132 10.035 2.068 1.00 0.66 H new ATOM 0 HE2 LYS B 22 10.582 10.467 2.049 1.00 0.85 H new ATOM 0 HE3 LYS B 22 10.296 12.136 2.499 1.00 0.85 H new ATOM 0 HZ1 LYS B 22 10.865 10.797 4.417 1.00 1.02 H new ATOM 0 HZ2 LYS B 22 9.276 11.375 4.566 1.00 1.02 H new ATOM 0 HZ3 LYS B 22 9.554 9.758 4.130 1.00 1.02 H new