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 -124:sc= -0.498 (180deg=-3.17!) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.038 USER MOD Single : B 8 SER OG : rot 98:sc= 1.3 USER MOD Single : B 14 THR OG1 : rot 58:sc= 1.22 USER MOD Single : B 21 SER OG : rot 97:sc= 1.26 USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N MET B 3 -0.523 -15.882 -0.396 1.00 0.54 N ATOM 41 CA MET B 3 -1.003 -14.496 -0.292 1.00 0.47 C ATOM 42 C MET B 3 0.013 -13.478 -0.838 1.00 0.37 C ATOM 43 O MET B 3 -0.047 -12.292 -0.504 1.00 0.35 O ATOM 44 CB MET B 3 -1.307 -14.163 1.165 1.00 0.52 C ATOM 45 CG MET B 3 -0.107 -14.353 2.075 1.00 0.56 C ATOM 46 SD MET B 3 -0.326 -13.587 3.691 1.00 0.72 S ATOM 47 CE MET B 3 -0.473 -11.861 3.232 1.00 0.77 C ATOM 0 HA MET B 3 -1.906 -14.424 -0.899 1.00 0.47 H new ATOM 0 HB2 MET B 3 -1.649 -13.130 1.233 1.00 0.52 H new ATOM 0 HB3 MET B 3 -2.125 -14.793 1.514 1.00 0.52 H new ATOM 0 HG2 MET B 3 0.079 -15.419 2.206 1.00 0.56 H new ATOM 0 HG3 MET B 3 0.777 -13.932 1.596 1.00 0.56 H new ATOM 0 HE1 MET B 3 0.279 -11.278 3.763 1.00 0.77 H new ATOM 0 HE2 MET B 3 -0.321 -11.756 2.158 1.00 0.77 H new ATOM 0 HE3 MET B 3 -1.466 -11.498 3.495 1.00 0.77 H new ATOM 57 N THR B 4 0.941 -13.952 -1.664 1.00 0.39 N ATOM 58 CA THR B 4 1.986 -13.103 -2.257 1.00 0.36 C ATOM 59 C THR B 4 1.410 -11.891 -3.010 1.00 0.32 C ATOM 60 O THR B 4 1.936 -10.783 -2.908 1.00 0.33 O ATOM 61 CB THR B 4 2.900 -13.912 -3.208 1.00 0.46 C ATOM 62 OG1 THR B 4 3.817 -13.037 -3.878 1.00 0.53 O ATOM 63 CG2 THR B 4 2.089 -14.689 -4.239 1.00 0.55 C ATOM 0 H THR B 4 0.996 -14.931 -1.945 1.00 0.39 H new ATOM 0 HA THR B 4 2.576 -12.730 -1.420 1.00 0.36 H new ATOM 0 HB THR B 4 3.454 -14.628 -2.601 1.00 0.46 H new ATOM 0 HG1 THR B 4 4.391 -13.560 -4.476 1.00 0.53 H new ATOM 0 HG21 THR B 4 2.764 -15.245 -4.889 1.00 0.55 H new ATOM 0 HG22 THR B 4 1.422 -15.384 -3.729 1.00 0.55 H new ATOM 0 HG23 THR B 4 1.500 -13.994 -4.837 1.00 0.55 H new ATOM 71 N LEU B 5 0.325 -12.096 -3.754 1.00 0.35 N ATOM 72 CA LEU B 5 -0.305 -11.005 -4.498 1.00 0.38 C ATOM 73 C LEU B 5 -0.958 -9.992 -3.550 1.00 0.33 C ATOM 74 O LEU B 5 -0.865 -8.781 -3.753 1.00 0.36 O ATOM 75 CB LEU B 5 -1.345 -11.545 -5.494 1.00 0.48 C ATOM 76 CG LEU B 5 -2.455 -12.417 -4.895 1.00 0.51 C ATOM 77 CD1 LEU B 5 -3.706 -12.338 -5.755 1.00 0.70 C ATOM 78 CD2 LEU B 5 -2.000 -13.866 -4.773 1.00 0.71 C ATOM 0 H LEU B 5 -0.134 -13.001 -3.858 1.00 0.35 H new ATOM 0 HA LEU B 5 0.479 -10.496 -5.058 1.00 0.38 H new ATOM 0 HB2 LEU B 5 -1.808 -10.698 -6.001 1.00 0.48 H new ATOM 0 HB3 LEU B 5 -0.824 -12.126 -6.255 1.00 0.48 H new ATOM 0 HG LEU B 5 -2.682 -12.041 -3.897 1.00 0.51 H new ATOM 0 HD11 LEU B 5 -4.487 -12.961 -5.319 1.00 0.70 H new ATOM 0 HD12 LEU B 5 -4.050 -11.305 -5.802 1.00 0.70 H new ATOM 0 HD13 LEU B 5 -3.479 -12.691 -6.761 1.00 0.70 H new ATOM 0 HD21 LEU B 5 -2.804 -14.465 -4.346 1.00 0.71 H new ATOM 0 HD22 LEU B 5 -1.745 -14.252 -5.760 1.00 0.71 H new ATOM 0 HD23 LEU B 5 -1.125 -13.919 -4.126 1.00 0.71 H new ATOM 90 N CYS B 6 -1.617 -10.496 -2.511 1.00 0.31 N ATOM 91 CA CYS B 6 -2.283 -9.637 -1.538 1.00 0.32 C ATOM 92 C CYS B 6 -1.304 -8.768 -0.773 1.00 0.29 C ATOM 93 O CYS B 6 -1.491 -7.565 -0.695 1.00 0.32 O ATOM 94 CB CYS B 6 -3.031 -10.458 -0.530 1.00 0.36 C ATOM 95 SG CYS B 6 -4.124 -11.714 -1.235 1.00 0.46 S ATOM 0 H CYS B 6 -1.704 -11.494 -2.321 1.00 0.31 H new ATOM 0 HA CYS B 6 -2.961 -9.004 -2.111 1.00 0.32 H new ATOM 0 HB2 CYS B 6 -2.311 -10.949 0.124 1.00 0.36 H new ATOM 0 HB3 CYS B 6 -3.624 -9.789 0.094 1.00 0.36 H new ATOM 0 HG CYS B 6 -4.715 -12.362 -0.276 1.00 0.46 H new ATOM 101 N ILE B 7 -0.258 -9.374 -0.198 1.00 0.26 N ATOM 102 CA ILE B 7 0.736 -8.601 0.552 1.00 0.27 C ATOM 103 C ILE B 7 1.352 -7.570 -0.366 1.00 0.28 C ATOM 104 O ILE B 7 1.594 -6.435 0.040 1.00 0.31 O ATOM 105 CB ILE B 7 1.825 -9.490 1.209 1.00 0.30 C ATOM 106 CG1 ILE B 7 2.783 -8.633 2.044 1.00 0.38 C ATOM 107 CG2 ILE B 7 2.593 -10.287 0.164 1.00 0.32 C ATOM 108 CD1 ILE B 7 3.821 -9.436 2.799 1.00 0.47 C ATOM 0 H ILE B 7 -0.080 -10.378 -0.236 1.00 0.26 H new ATOM 0 HA ILE B 7 0.225 -8.105 1.377 1.00 0.27 H new ATOM 0 HB ILE B 7 1.326 -10.200 1.868 1.00 0.30 H new ATOM 0 HG12 ILE B 7 3.291 -7.927 1.387 1.00 0.38 H new ATOM 0 HG13 ILE B 7 2.203 -8.045 2.756 1.00 0.38 H new ATOM 0 HG21 ILE B 7 3.348 -10.899 0.656 1.00 0.32 H new ATOM 0 HG22 ILE B 7 1.903 -10.931 -0.382 1.00 0.32 H new ATOM 0 HG23 ILE B 7 3.078 -9.602 -0.532 1.00 0.32 H new ATOM 0 HD11 ILE B 7 4.462 -8.761 3.366 1.00 0.47 H new ATOM 0 HD12 ILE B 7 3.323 -10.123 3.483 1.00 0.47 H new ATOM 0 HD13 ILE B 7 4.427 -10.003 2.092 1.00 0.47 H new ATOM 120 N SER B 8 1.518 -7.945 -1.632 1.00 0.28 N ATOM 121 CA SER B 8 2.019 -7.022 -2.632 1.00 0.30 C ATOM 122 C SER B 8 1.034 -5.864 -2.773 1.00 0.29 C ATOM 123 O SER B 8 1.416 -4.747 -3.103 1.00 0.31 O ATOM 124 CB SER B 8 2.219 -7.716 -3.982 1.00 0.36 C ATOM 125 OG SER B 8 3.206 -8.730 -3.896 1.00 0.41 O ATOM 0 H SER B 8 1.312 -8.880 -1.983 1.00 0.28 H new ATOM 0 HA SER B 8 2.991 -6.648 -2.310 1.00 0.30 H new ATOM 0 HB2 SER B 8 1.276 -8.150 -4.314 1.00 0.36 H new ATOM 0 HB3 SER B 8 2.513 -6.981 -4.732 1.00 0.36 H new ATOM 0 HG SER B 8 2.771 -9.600 -3.777 1.00 0.41 H new ATOM 131 N VAL B 9 -0.244 -6.117 -2.487 1.00 0.31 N ATOM 132 CA VAL B 9 -1.234 -5.070 -2.563 1.00 0.35 C ATOM 133 C VAL B 9 -1.333 -4.304 -1.250 1.00 0.36 C ATOM 134 O VAL B 9 -1.559 -3.098 -1.250 1.00 0.41 O ATOM 135 CB VAL B 9 -2.591 -5.655 -2.990 1.00 0.40 C ATOM 136 CG1 VAL B 9 -3.748 -4.923 -2.348 1.00 0.50 C ATOM 137 CG2 VAL B 9 -2.722 -5.643 -4.506 1.00 0.53 C ATOM 0 H VAL B 9 -0.604 -7.029 -2.205 1.00 0.31 H new ATOM 0 HA VAL B 9 -0.923 -4.352 -3.322 1.00 0.35 H new ATOM 0 HB VAL B 9 -2.628 -6.687 -2.642 1.00 0.40 H new ATOM 0 HG11 VAL B 9 -4.687 -5.368 -2.676 1.00 0.50 H new ATOM 0 HG12 VAL B 9 -3.670 -4.999 -1.263 1.00 0.50 H new ATOM 0 HG13 VAL B 9 -3.722 -3.873 -2.641 1.00 0.50 H new ATOM 0 HG21 VAL B 9 -3.688 -6.060 -4.791 1.00 0.53 H new ATOM 0 HG22 VAL B 9 -2.648 -4.618 -4.869 1.00 0.53 H new ATOM 0 HG23 VAL B 9 -1.924 -6.242 -4.945 1.00 0.53 H new ATOM 147 N LEU B 10 -1.101 -4.986 -0.139 1.00 0.35 N ATOM 148 CA LEU B 10 -1.120 -4.326 1.161 1.00 0.38 C ATOM 149 C LEU B 10 0.016 -3.332 1.180 1.00 0.37 C ATOM 150 O LEU B 10 -0.078 -2.232 1.738 1.00 0.41 O ATOM 151 CB LEU B 10 -0.933 -5.331 2.299 1.00 0.41 C ATOM 152 CG LEU B 10 -1.698 -6.636 2.137 1.00 0.43 C ATOM 153 CD1 LEU B 10 -1.370 -7.594 3.272 1.00 0.50 C ATOM 154 CD2 LEU B 10 -3.197 -6.380 2.071 1.00 0.52 C ATOM 0 H LEU B 10 -0.899 -5.985 -0.108 1.00 0.35 H new ATOM 0 HA LEU B 10 -2.083 -3.837 1.308 1.00 0.38 H new ATOM 0 HB2 LEU B 10 0.129 -5.559 2.391 1.00 0.41 H new ATOM 0 HB3 LEU B 10 -1.240 -4.861 3.233 1.00 0.41 H new ATOM 0 HG LEU B 10 -1.389 -7.096 1.198 1.00 0.43 H new ATOM 0 HD11 LEU B 10 -1.927 -8.521 3.138 1.00 0.50 H new ATOM 0 HD12 LEU B 10 -0.301 -7.809 3.269 1.00 0.50 H new ATOM 0 HD13 LEU B 10 -1.646 -7.139 4.223 1.00 0.50 H new ATOM 0 HD21 LEU B 10 -3.723 -7.328 1.955 1.00 0.52 H new ATOM 0 HD22 LEU B 10 -3.524 -5.893 2.990 1.00 0.52 H new ATOM 0 HD23 LEU B 10 -3.419 -5.735 1.221 1.00 0.52 H new ATOM 166 N LEU B 11 1.088 -3.719 0.508 1.00 0.34 N ATOM 167 CA LEU B 11 2.239 -2.852 0.404 1.00 0.36 C ATOM 168 C LEU B 11 2.049 -1.859 -0.717 1.00 0.35 C ATOM 169 O LEU B 11 2.466 -0.724 -0.587 1.00 0.38 O ATOM 170 CB LEU B 11 3.552 -3.601 0.256 1.00 0.36 C ATOM 171 CG LEU B 11 3.660 -4.593 -0.902 1.00 0.35 C ATOM 172 CD1 LEU B 11 4.157 -3.899 -2.166 1.00 0.40 C ATOM 173 CD2 LEU B 11 4.592 -5.737 -0.530 1.00 0.40 C ATOM 0 H LEU B 11 1.181 -4.617 0.034 1.00 0.34 H new ATOM 0 HA LEU B 11 2.311 -2.316 1.350 1.00 0.36 H new ATOM 0 HB2 LEU B 11 4.350 -2.867 0.148 1.00 0.36 H new ATOM 0 HB3 LEU B 11 3.740 -4.142 1.184 1.00 0.36 H new ATOM 0 HG LEU B 11 2.667 -4.996 -1.100 1.00 0.35 H new ATOM 0 HD11 LEU B 11 4.226 -4.625 -2.976 1.00 0.40 H new ATOM 0 HD12 LEU B 11 3.460 -3.109 -2.445 1.00 0.40 H new ATOM 0 HD13 LEU B 11 5.141 -3.467 -1.981 1.00 0.40 H new ATOM 0 HD21 LEU B 11 4.660 -6.436 -1.363 1.00 0.40 H new ATOM 0 HD22 LEU B 11 5.583 -5.341 -0.306 1.00 0.40 H new ATOM 0 HD23 LEU B 11 4.202 -6.254 0.347 1.00 0.40 H new ATOM 185 N ALA B 12 1.385 -2.256 -1.806 1.00 0.33 N ATOM 186 CA ALA B 12 1.133 -1.306 -2.879 1.00 0.36 C ATOM 187 C ALA B 12 0.316 -0.168 -2.304 1.00 0.38 C ATOM 188 O ALA B 12 0.562 1.000 -2.598 1.00 0.40 O ATOM 189 CB ALA B 12 0.421 -1.957 -4.056 1.00 0.39 C ATOM 0 H ALA B 12 1.025 -3.198 -1.961 1.00 0.33 H new ATOM 0 HA ALA B 12 2.080 -0.932 -3.269 1.00 0.36 H new ATOM 0 HB1 ALA B 12 0.252 -1.214 -4.835 1.00 0.39 H new ATOM 0 HB2 ALA B 12 1.037 -2.764 -4.452 1.00 0.39 H new ATOM 0 HB3 ALA B 12 -0.536 -2.360 -3.725 1.00 0.39 H new ATOM 195 N LEU B 13 -0.611 -0.521 -1.414 1.00 0.39 N ATOM 196 CA LEU B 13 -1.409 0.480 -0.731 1.00 0.44 C ATOM 197 C LEU B 13 -0.509 1.291 0.200 1.00 0.44 C ATOM 198 O LEU B 13 -0.503 2.522 0.162 1.00 0.47 O ATOM 199 CB LEU B 13 -2.523 -0.195 0.060 1.00 0.50 C ATOM 200 CG LEU B 13 -3.545 -0.943 -0.791 1.00 0.54 C ATOM 201 CD1 LEU B 13 -4.291 -1.952 0.058 1.00 0.59 C ATOM 202 CD2 LEU B 13 -4.513 0.031 -1.445 1.00 0.67 C ATOM 0 H LEU B 13 -0.822 -1.485 -1.155 1.00 0.39 H new ATOM 0 HA LEU B 13 -1.863 1.149 -1.462 1.00 0.44 H new ATOM 0 HB2 LEU B 13 -2.076 -0.895 0.766 1.00 0.50 H new ATOM 0 HB3 LEU B 13 -3.043 0.562 0.647 1.00 0.50 H new ATOM 0 HG LEU B 13 -3.018 -1.477 -1.582 1.00 0.54 H new ATOM 0 HD11 LEU B 13 -5.018 -2.480 -0.559 1.00 0.59 H new ATOM 0 HD12 LEU B 13 -3.584 -2.667 0.478 1.00 0.59 H new ATOM 0 HD13 LEU B 13 -4.809 -1.435 0.866 1.00 0.59 H new ATOM 0 HD21 LEU B 13 -5.234 -0.522 -2.048 1.00 0.67 H new ATOM 0 HD22 LEU B 13 -5.040 0.593 -0.674 1.00 0.67 H new ATOM 0 HD23 LEU B 13 -3.960 0.721 -2.083 1.00 0.67 H new ATOM 214 N THR B 14 0.277 0.583 1.016 1.00 0.44 N ATOM 215 CA THR B 14 1.204 1.207 1.938 1.00 0.47 C ATOM 216 C THR B 14 2.186 2.135 1.214 1.00 0.44 C ATOM 217 O THR B 14 2.294 3.318 1.551 1.00 0.45 O ATOM 218 CB THR B 14 1.988 0.135 2.701 1.00 0.50 C ATOM 219 OG1 THR B 14 1.098 -0.700 3.454 1.00 0.53 O ATOM 220 CG2 THR B 14 2.976 0.781 3.626 1.00 0.55 C ATOM 0 H THR B 14 0.282 -0.436 1.049 1.00 0.44 H new ATOM 0 HA THR B 14 0.619 1.807 2.635 1.00 0.47 H new ATOM 0 HB THR B 14 2.521 -0.482 1.977 1.00 0.50 H new ATOM 0 HG1 THR B 14 0.448 -1.115 2.849 1.00 0.53 H new ATOM 0 HG21 THR B 14 3.528 0.011 4.164 1.00 0.55 H new ATOM 0 HG22 THR B 14 3.672 1.390 3.048 1.00 0.55 H new ATOM 0 HG23 THR B 14 2.447 1.413 4.339 1.00 0.55 H new ATOM 228 N VAL B 15 2.893 1.617 0.205 1.00 0.41 N ATOM 229 CA VAL B 15 3.816 2.423 -0.543 1.00 0.40 C ATOM 230 C VAL B 15 3.104 3.608 -1.179 1.00 0.39 C ATOM 231 O VAL B 15 3.588 4.735 -1.112 1.00 0.39 O ATOM 232 CB VAL B 15 4.500 1.621 -1.635 1.00 0.42 C ATOM 233 CG1 VAL B 15 5.345 2.559 -2.434 1.00 0.47 C ATOM 234 CG2 VAL B 15 5.334 0.495 -1.048 1.00 0.48 C ATOM 0 H VAL B 15 2.833 0.645 -0.099 1.00 0.41 H new ATOM 0 HA VAL B 15 4.569 2.778 0.160 1.00 0.40 H new ATOM 0 HB VAL B 15 3.753 1.154 -2.277 1.00 0.42 H new ATOM 0 HG11 VAL B 15 5.849 2.008 -3.228 1.00 0.47 H new ATOM 0 HG12 VAL B 15 4.715 3.332 -2.873 1.00 0.47 H new ATOM 0 HG13 VAL B 15 6.088 3.022 -1.785 1.00 0.47 H new ATOM 0 HG21 VAL B 15 5.812 -0.062 -1.854 1.00 0.48 H new ATOM 0 HG22 VAL B 15 6.098 0.912 -0.392 1.00 0.48 H new ATOM 0 HG23 VAL B 15 4.691 -0.174 -0.476 1.00 0.48 H new ATOM 244 N PHE B 16 1.942 3.352 -1.774 1.00 0.39 N ATOM 245 CA PHE B 16 1.154 4.423 -2.386 1.00 0.42 C ATOM 246 C PHE B 16 0.933 5.528 -1.355 1.00 0.43 C ATOM 247 O PHE B 16 1.051 6.712 -1.647 1.00 0.45 O ATOM 248 CB PHE B 16 -0.191 3.891 -2.892 1.00 0.47 C ATOM 249 CG PHE B 16 -1.016 4.905 -3.632 1.00 0.55 C ATOM 250 CD1 PHE B 16 -0.538 5.503 -4.785 1.00 0.61 C ATOM 251 CD2 PHE B 16 -2.274 5.262 -3.170 1.00 0.71 C ATOM 252 CE1 PHE B 16 -1.295 6.437 -5.467 1.00 0.75 C ATOM 253 CE2 PHE B 16 -3.037 6.194 -3.846 1.00 0.84 C ATOM 254 CZ PHE B 16 -2.546 6.783 -4.995 1.00 0.84 C ATOM 0 H PHE B 16 1.527 2.423 -1.846 1.00 0.39 H new ATOM 0 HA PHE B 16 1.697 4.822 -3.242 1.00 0.42 H new ATOM 0 HB2 PHE B 16 -0.009 3.040 -3.548 1.00 0.47 H new ATOM 0 HB3 PHE B 16 -0.766 3.522 -2.043 1.00 0.47 H new ATOM 0 HD1 PHE B 16 0.440 5.236 -5.157 1.00 0.61 H new ATOM 0 HD2 PHE B 16 -2.662 4.806 -2.271 1.00 0.71 H new ATOM 0 HE1 PHE B 16 -0.909 6.895 -6.366 1.00 0.75 H new ATOM 0 HE2 PHE B 16 -4.016 6.462 -3.477 1.00 0.84 H new ATOM 0 HZ PHE B 16 -3.140 7.514 -5.524 1.00 0.84 H new ATOM 264 N LEU B 17 0.662 5.125 -0.128 1.00 0.45 N ATOM 265 CA LEU B 17 0.479 6.072 0.949 1.00 0.49 C ATOM 266 C LEU B 17 1.798 6.770 1.299 1.00 0.46 C ATOM 267 O LEU B 17 1.803 7.958 1.630 1.00 0.47 O ATOM 268 CB LEU B 17 -0.080 5.365 2.181 1.00 0.56 C ATOM 269 CG LEU B 17 -1.445 4.712 1.984 1.00 0.63 C ATOM 270 CD1 LEU B 17 -1.668 3.640 3.032 1.00 0.68 C ATOM 271 CD2 LEU B 17 -2.551 5.753 2.042 1.00 0.76 C ATOM 0 H LEU B 17 0.564 4.147 0.145 1.00 0.45 H new ATOM 0 HA LEU B 17 -0.231 6.830 0.617 1.00 0.49 H new ATOM 0 HB2 LEU B 17 0.630 4.600 2.496 1.00 0.56 H new ATOM 0 HB3 LEU B 17 -0.153 6.087 2.994 1.00 0.56 H new ATOM 0 HG LEU B 17 -1.468 4.247 0.999 1.00 0.63 H new ATOM 0 HD11 LEU B 17 -2.645 3.181 2.881 1.00 0.68 H new ATOM 0 HD12 LEU B 17 -0.893 2.879 2.945 1.00 0.68 H new ATOM 0 HD13 LEU B 17 -1.627 4.088 4.025 1.00 0.68 H new ATOM 0 HD21 LEU B 17 -3.516 5.267 1.899 1.00 0.76 H new ATOM 0 HD22 LEU B 17 -2.534 6.248 3.013 1.00 0.76 H new ATOM 0 HD23 LEU B 17 -2.397 6.492 1.255 1.00 0.76 H new ATOM 283 N LEU B 18 2.928 6.054 1.201 1.00 0.45 N ATOM 284 CA LEU B 18 4.197 6.624 1.501 1.00 0.45 C ATOM 285 C LEU B 18 4.516 7.723 0.511 1.00 0.41 C ATOM 286 O LEU B 18 4.926 8.827 0.880 1.00 0.41 O ATOM 287 CB LEU B 18 5.193 5.471 1.460 1.00 0.48 C ATOM 288 CG LEU B 18 6.195 5.425 0.315 1.00 0.47 C ATOM 289 CD1 LEU B 18 7.210 6.540 0.440 1.00 0.50 C ATOM 290 CD2 LEU B 18 6.896 4.077 0.278 1.00 0.55 C ATOM 0 H LEU B 18 2.961 5.076 0.913 1.00 0.45 H new ATOM 0 HA LEU B 18 4.227 7.098 2.482 1.00 0.45 H new ATOM 0 HB2 LEU B 18 5.755 5.484 2.394 1.00 0.48 H new ATOM 0 HB3 LEU B 18 4.625 4.541 1.443 1.00 0.48 H new ATOM 0 HG LEU B 18 5.649 5.563 -0.618 1.00 0.47 H new ATOM 0 HD11 LEU B 18 7.915 6.485 -0.390 1.00 0.50 H new ATOM 0 HD12 LEU B 18 6.698 7.502 0.419 1.00 0.50 H new ATOM 0 HD13 LEU B 18 7.750 6.437 1.381 1.00 0.50 H new ATOM 0 HD21 LEU B 18 7.609 4.060 -0.546 1.00 0.55 H new ATOM 0 HD22 LEU B 18 7.424 3.915 1.218 1.00 0.55 H new ATOM 0 HD23 LEU B 18 6.158 3.287 0.136 1.00 0.55 H new ATOM 302 N LEU B 19 4.335 7.405 -0.751 1.00 0.39 N ATOM 303 CA LEU B 19 4.613 8.364 -1.800 1.00 0.38 C ATOM 304 C LEU B 19 3.662 9.545 -1.742 1.00 0.39 C ATOM 305 O LEU B 19 4.124 10.673 -1.673 1.00 0.41 O ATOM 306 CB LEU B 19 4.650 7.702 -3.181 1.00 0.40 C ATOM 307 CG LEU B 19 3.540 6.699 -3.479 1.00 0.41 C ATOM 308 CD1 LEU B 19 2.357 7.371 -4.141 1.00 0.45 C ATOM 309 CD2 LEU B 19 4.060 5.579 -4.351 1.00 0.46 C ATOM 0 H LEU B 19 3.999 6.498 -1.076 1.00 0.39 H new ATOM 0 HA LEU B 19 5.613 8.762 -1.625 1.00 0.38 H new ATOM 0 HB2 LEU B 19 4.615 8.486 -3.937 1.00 0.40 H new ATOM 0 HB3 LEU B 19 5.608 7.195 -3.292 1.00 0.40 H new ATOM 0 HG LEU B 19 3.204 6.281 -2.530 1.00 0.41 H new ATOM 0 HD11 LEU B 19 1.583 6.630 -4.341 1.00 0.45 H new ATOM 0 HD12 LEU B 19 1.960 8.142 -3.481 1.00 0.45 H new ATOM 0 HD13 LEU B 19 2.675 7.826 -5.079 1.00 0.45 H new ATOM 0 HD21 LEU B 19 3.255 4.872 -4.554 1.00 0.46 H new ATOM 0 HD22 LEU B 19 4.427 5.990 -5.291 1.00 0.46 H new ATOM 0 HD23 LEU B 19 4.873 5.065 -3.837 1.00 0.46 H new ATOM 321 N ILE B 20 2.351 9.310 -1.714 1.00 0.41 N ATOM 322 CA ILE B 20 1.404 10.421 -1.610 1.00 0.46 C ATOM 323 C ILE B 20 1.721 11.263 -0.378 1.00 0.46 C ATOM 324 O ILE B 20 1.436 12.457 -0.336 1.00 0.51 O ATOM 325 CB ILE B 20 -0.065 9.959 -1.546 1.00 0.51 C ATOM 326 CG1 ILE B 20 -0.358 9.199 -0.251 1.00 0.53 C ATOM 327 CG2 ILE B 20 -0.387 9.106 -2.751 1.00 0.54 C ATOM 328 CD1 ILE B 20 -1.810 8.801 -0.093 1.00 0.62 C ATOM 0 H ILE B 20 1.927 8.384 -1.761 1.00 0.41 H new ATOM 0 HA ILE B 20 1.519 11.013 -2.518 1.00 0.46 H new ATOM 0 HB ILE B 20 -0.702 10.843 -1.555 1.00 0.51 H new ATOM 0 HG12 ILE B 20 0.261 8.302 -0.219 1.00 0.53 H new ATOM 0 HG13 ILE B 20 -0.066 9.818 0.597 1.00 0.53 H new ATOM 0 HG21 ILE B 20 -1.427 8.782 -2.700 1.00 0.54 H new ATOM 0 HG22 ILE B 20 -0.232 9.687 -3.660 1.00 0.54 H new ATOM 0 HG23 ILE B 20 0.265 8.232 -2.763 1.00 0.54 H new ATOM 0 HD11 ILE B 20 -1.940 8.267 0.848 1.00 0.62 H new ATOM 0 HD12 ILE B 20 -2.434 9.695 -0.092 1.00 0.62 H new ATOM 0 HD13 ILE B 20 -2.102 8.155 -0.921 1.00 0.62 H new ATOM 340 N SER B 21 2.354 10.631 0.611 1.00 0.45 N ATOM 341 CA SER B 21 2.755 11.337 1.828 1.00 0.48 C ATOM 342 C SER B 21 3.948 12.242 1.560 1.00 0.44 C ATOM 343 O SER B 21 3.909 13.441 1.825 1.00 0.46 O ATOM 344 CB SER B 21 3.157 10.360 2.914 1.00 0.53 C ATOM 345 OG SER B 21 2.033 9.700 3.470 1.00 0.60 O ATOM 0 H SER B 21 2.598 9.641 0.594 1.00 0.45 H new ATOM 0 HA SER B 21 1.897 11.926 2.150 1.00 0.48 H new ATOM 0 HB2 SER B 21 3.845 9.622 2.502 1.00 0.53 H new ATOM 0 HB3 SER B 21 3.693 10.891 3.701 1.00 0.53 H new ATOM 0 HG SER B 21 1.923 8.825 3.042 1.00 0.60 H new ATOM 351 N LYS B 22 5.020 11.641 1.043 1.00 0.43 N ATOM 352 CA LYS B 22 6.233 12.363 0.741 1.00 0.44 C ATOM 353 C LYS B 22 5.990 13.411 -0.348 1.00 0.40 C ATOM 354 O LYS B 22 6.554 14.506 -0.297 1.00 0.43 O ATOM 355 CB LYS B 22 7.321 11.347 0.383 1.00 0.48 C ATOM 356 CG LYS B 22 8.052 11.589 -0.924 1.00 0.48 C ATOM 357 CD LYS B 22 7.459 10.731 -2.025 1.00 0.52 C ATOM 358 CE LYS B 22 8.355 10.687 -3.249 1.00 0.62 C ATOM 359 NZ LYS B 22 7.816 9.771 -4.292 1.00 0.75 N ATOM 0 H LYS B 22 5.061 10.645 0.827 1.00 0.43 H new ATOM 0 HA LYS B 22 6.573 12.928 1.609 1.00 0.44 H new ATOM 0 HB2 LYS B 22 8.055 11.331 1.189 1.00 0.48 H new ATOM 0 HB3 LYS B 22 6.867 10.357 0.345 1.00 0.48 H new ATOM 0 HG2 LYS B 22 7.984 12.642 -1.197 1.00 0.48 H new ATOM 0 HG3 LYS B 22 9.111 11.359 -0.805 1.00 0.48 H new ATOM 0 HD2 LYS B 22 7.302 9.719 -1.653 1.00 0.52 H new ATOM 0 HD3 LYS B 22 6.481 11.123 -2.304 1.00 0.52 H new ATOM 0 HE2 LYS B 22 8.456 11.690 -3.663 1.00 0.62 H new ATOM 0 HE3 LYS B 22 9.353 10.360 -2.958 1.00 0.62 H new ATOM 0 HZ1 LYS B 22 8.454 9.766 -5.113 1.00 0.75 H new ATOM 0 HZ2 LYS B 22 7.743 8.809 -3.905 1.00 0.75 H new ATOM 0 HZ3 LYS B 22 6.874 10.098 -4.587 1.00 0.75 H new