USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 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 167:sc= -0.0415 (180deg=-0.311) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0362 USER MOD Single : B 8 SER OG : rot 99:sc= 1.32 USER MOD Single : B 14 THR OG1 : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 82:sc= 1.16 USER MOD Single : B 22 LYS NZ :NH3+ 166:sc= -0.0286 (180deg=-0.253) USER MOD ----------------------------------------------------------------- ATOM 40 N MET B 3 -0.661 -15.798 -0.721 1.00 0.60 N ATOM 41 CA MET B 3 -0.941 -14.425 -0.290 1.00 0.47 C ATOM 42 C MET B 3 0.107 -13.427 -0.808 1.00 0.33 C ATOM 43 O MET B 3 0.107 -12.260 -0.413 1.00 0.34 O ATOM 44 CB MET B 3 -1.017 -14.351 1.236 1.00 0.54 C ATOM 45 CG MET B 3 0.239 -14.841 1.933 1.00 0.61 C ATOM 46 SD MET B 3 0.224 -14.518 3.707 1.00 0.85 S ATOM 47 CE MET B 3 -1.175 -15.508 4.225 1.00 1.04 C ATOM 0 HA MET B 3 -1.903 -14.146 -0.719 1.00 0.47 H new ATOM 0 HB2 MET B 3 -1.207 -13.319 1.532 1.00 0.54 H new ATOM 0 HB3 MET B 3 -1.866 -14.943 1.578 1.00 0.54 H new ATOM 0 HG2 MET B 3 0.348 -15.912 1.764 1.00 0.61 H new ATOM 0 HG3 MET B 3 1.108 -14.358 1.488 1.00 0.61 H new ATOM 0 HE1 MET B 3 -1.174 -15.599 5.311 1.00 1.04 H new ATOM 0 HE2 MET B 3 -2.099 -15.029 3.901 1.00 1.04 H new ATOM 0 HE3 MET B 3 -1.104 -16.500 3.778 1.00 1.04 H new ATOM 57 N THR B 4 0.990 -13.889 -1.698 1.00 0.34 N ATOM 58 CA THR B 4 2.036 -13.037 -2.277 1.00 0.35 C ATOM 59 C THR B 4 1.438 -11.845 -3.030 1.00 0.38 C ATOM 60 O THR B 4 1.963 -10.734 -2.972 1.00 0.42 O ATOM 61 CB THR B 4 2.966 -13.833 -3.225 1.00 0.47 C ATOM 62 OG1 THR B 4 3.916 -12.954 -3.840 1.00 0.61 O ATOM 63 CG2 THR B 4 2.175 -14.563 -4.303 1.00 0.60 C ATOM 0 H THR B 4 1.002 -14.852 -2.035 1.00 0.34 H new ATOM 0 HA THR B 4 2.628 -12.664 -1.441 1.00 0.35 H new ATOM 0 HB THR B 4 3.490 -14.576 -2.624 1.00 0.47 H new ATOM 0 HG1 THR B 4 4.500 -13.468 -4.436 1.00 0.61 H new ATOM 0 HG21 THR B 4 2.861 -15.111 -4.949 1.00 0.60 H new ATOM 0 HG22 THR B 4 1.481 -15.262 -3.835 1.00 0.60 H new ATOM 0 HG23 THR B 4 1.616 -13.840 -4.897 1.00 0.60 H new ATOM 71 N LEU B 5 0.326 -12.075 -3.723 1.00 0.45 N ATOM 72 CA LEU B 5 -0.344 -11.012 -4.467 1.00 0.54 C ATOM 73 C LEU B 5 -0.974 -9.999 -3.508 1.00 0.45 C ATOM 74 O LEU B 5 -0.908 -8.788 -3.727 1.00 0.48 O ATOM 75 CB LEU B 5 -1.418 -11.602 -5.383 1.00 0.68 C ATOM 76 CG LEU B 5 -0.908 -12.600 -6.424 1.00 0.84 C ATOM 77 CD1 LEU B 5 -2.065 -13.172 -7.229 1.00 1.01 C ATOM 78 CD2 LEU B 5 0.107 -11.940 -7.345 1.00 0.97 C ATOM 0 H LEU B 5 -0.129 -12.986 -3.785 1.00 0.45 H new ATOM 0 HA LEU B 5 0.399 -10.499 -5.077 1.00 0.54 H new ATOM 0 HB2 LEU B 5 -2.168 -12.096 -4.766 1.00 0.68 H new ATOM 0 HB3 LEU B 5 -1.920 -10.785 -5.901 1.00 0.68 H new ATOM 0 HG LEU B 5 -0.416 -13.419 -5.900 1.00 0.84 H new ATOM 0 HD11 LEU B 5 -1.682 -13.880 -7.964 1.00 1.01 H new ATOM 0 HD12 LEU B 5 -2.757 -13.683 -6.559 1.00 1.01 H new ATOM 0 HD13 LEU B 5 -2.587 -12.364 -7.741 1.00 1.01 H new ATOM 0 HD21 LEU B 5 0.458 -12.666 -8.079 1.00 0.97 H new ATOM 0 HD22 LEU B 5 -0.361 -11.101 -7.860 1.00 0.97 H new ATOM 0 HD23 LEU B 5 0.952 -11.580 -6.757 1.00 0.97 H new ATOM 90 N CYS B 6 -1.584 -10.506 -2.441 1.00 0.39 N ATOM 91 CA CYS B 6 -2.228 -9.659 -1.447 1.00 0.36 C ATOM 92 C CYS B 6 -1.235 -8.778 -0.716 1.00 0.30 C ATOM 93 O CYS B 6 -1.429 -7.576 -0.645 1.00 0.33 O ATOM 94 CB CYS B 6 -2.929 -10.490 -0.414 1.00 0.37 C ATOM 95 SG CYS B 6 -4.015 -11.772 -1.080 1.00 0.50 S ATOM 0 H CYS B 6 -1.645 -11.505 -2.244 1.00 0.39 H new ATOM 0 HA CYS B 6 -2.935 -9.037 -1.995 1.00 0.36 H new ATOM 0 HB2 CYS B 6 -2.180 -10.963 0.221 1.00 0.37 H new ATOM 0 HB3 CYS B 6 -3.518 -9.831 0.224 1.00 0.37 H new ATOM 0 HG CYS B 6 -4.564 -12.427 -0.101 1.00 0.50 H new ATOM 101 N ILE B 7 -0.168 -9.370 -0.167 1.00 0.26 N ATOM 102 CA ILE B 7 0.839 -8.582 0.548 1.00 0.28 C ATOM 103 C ILE B 7 1.407 -7.542 -0.393 1.00 0.34 C ATOM 104 O ILE B 7 1.631 -6.401 0.001 1.00 0.38 O ATOM 105 CB ILE B 7 1.966 -9.457 1.161 1.00 0.33 C ATOM 106 CG1 ILE B 7 2.965 -8.591 1.934 1.00 0.44 C ATOM 107 CG2 ILE B 7 2.686 -10.263 0.091 1.00 0.39 C ATOM 108 CD1 ILE B 7 2.368 -7.898 3.140 1.00 0.56 C ATOM 0 H ILE B 7 0.018 -10.372 -0.203 1.00 0.26 H new ATOM 0 HA ILE B 7 0.351 -8.094 1.392 1.00 0.28 H new ATOM 0 HB ILE B 7 1.499 -10.157 1.854 1.00 0.33 H new ATOM 0 HG12 ILE B 7 3.797 -9.216 2.260 1.00 0.44 H new ATOM 0 HG13 ILE B 7 3.376 -7.839 1.261 1.00 0.44 H new ATOM 0 HG21 ILE B 7 3.469 -10.864 0.553 1.00 0.39 H new ATOM 0 HG22 ILE B 7 1.974 -10.918 -0.412 1.00 0.39 H new ATOM 0 HG23 ILE B 7 3.132 -9.585 -0.637 1.00 0.39 H new ATOM 0 HD11 ILE B 7 3.136 -7.304 3.635 1.00 0.56 H new ATOM 0 HD12 ILE B 7 1.555 -7.246 2.820 1.00 0.56 H new ATOM 0 HD13 ILE B 7 1.982 -8.644 3.835 1.00 0.56 H new ATOM 120 N SER B 8 1.552 -7.920 -1.661 1.00 0.39 N ATOM 121 CA SER B 8 2.008 -6.992 -2.679 1.00 0.49 C ATOM 122 C SER B 8 1.002 -5.854 -2.803 1.00 0.48 C ATOM 123 O SER B 8 1.358 -4.732 -3.145 1.00 0.53 O ATOM 124 CB SER B 8 2.183 -7.690 -4.031 1.00 0.58 C ATOM 125 OG SER B 8 3.199 -8.678 -3.971 1.00 0.60 O ATOM 0 H SER B 8 1.359 -8.862 -2.002 1.00 0.39 H new ATOM 0 HA SER B 8 2.980 -6.598 -2.382 1.00 0.49 H new ATOM 0 HB2 SER B 8 1.241 -8.151 -4.330 1.00 0.58 H new ATOM 0 HB3 SER B 8 2.434 -6.953 -4.794 1.00 0.58 H new ATOM 0 HG SER B 8 2.790 -9.560 -3.848 1.00 0.60 H new ATOM 131 N VAL B 9 -0.265 -6.126 -2.491 1.00 0.44 N ATOM 132 CA VAL B 9 -1.272 -5.095 -2.554 1.00 0.46 C ATOM 133 C VAL B 9 -1.360 -4.319 -1.247 1.00 0.42 C ATOM 134 O VAL B 9 -1.596 -3.115 -1.256 1.00 0.44 O ATOM 135 CB VAL B 9 -2.628 -5.703 -2.952 1.00 0.50 C ATOM 136 CG1 VAL B 9 -3.783 -4.976 -2.302 1.00 0.55 C ATOM 137 CG2 VAL B 9 -2.781 -5.712 -4.465 1.00 0.63 C ATOM 0 H VAL B 9 -0.604 -7.042 -2.197 1.00 0.44 H new ATOM 0 HA VAL B 9 -0.984 -4.378 -3.323 1.00 0.46 H new ATOM 0 HB VAL B 9 -2.648 -6.731 -2.590 1.00 0.50 H new ATOM 0 HG11 VAL B 9 -4.722 -5.437 -2.609 1.00 0.55 H new ATOM 0 HG12 VAL B 9 -3.687 -5.036 -1.218 1.00 0.55 H new ATOM 0 HG13 VAL B 9 -3.774 -3.930 -2.610 1.00 0.55 H new ATOM 0 HG21 VAL B 9 -3.745 -6.145 -4.731 1.00 0.63 H new ATOM 0 HG22 VAL B 9 -2.725 -4.691 -4.842 1.00 0.63 H new ATOM 0 HG23 VAL B 9 -1.982 -6.306 -4.908 1.00 0.63 H new ATOM 147 N LEU B 10 -1.112 -4.990 -0.134 1.00 0.36 N ATOM 148 CA LEU B 10 -1.122 -4.320 1.162 1.00 0.37 C ATOM 149 C LEU B 10 0.005 -3.318 1.163 1.00 0.38 C ATOM 150 O LEU B 10 -0.091 -2.217 1.717 1.00 0.39 O ATOM 151 CB LEU B 10 -0.922 -5.315 2.303 1.00 0.37 C ATOM 152 CG LEU B 10 -1.697 -6.618 2.160 1.00 0.38 C ATOM 153 CD1 LEU B 10 -1.376 -7.561 3.307 1.00 0.43 C ATOM 154 CD2 LEU B 10 -3.194 -6.352 2.087 1.00 0.48 C ATOM 0 H LEU B 10 -0.903 -5.988 -0.098 1.00 0.36 H new ATOM 0 HA LEU B 10 -2.086 -3.834 1.315 1.00 0.37 H new ATOM 0 HB2 LEU B 10 0.140 -5.547 2.381 1.00 0.37 H new ATOM 0 HB3 LEU B 10 -1.213 -4.837 3.238 1.00 0.37 H new ATOM 0 HG LEU B 10 -1.391 -7.094 1.229 1.00 0.38 H new ATOM 0 HD11 LEU B 10 -1.940 -8.486 3.186 1.00 0.43 H new ATOM 0 HD12 LEU B 10 -0.309 -7.784 3.307 1.00 0.43 H new ATOM 0 HD13 LEU B 10 -1.649 -7.091 4.252 1.00 0.43 H new ATOM 0 HD21 LEU B 10 -3.727 -7.297 1.985 1.00 0.48 H new ATOM 0 HD22 LEU B 10 -3.519 -5.849 2.998 1.00 0.48 H new ATOM 0 HD23 LEU B 10 -3.410 -5.719 1.226 1.00 0.48 H new ATOM 166 N LEU B 11 1.069 -3.701 0.476 1.00 0.39 N ATOM 167 CA LEU B 11 2.208 -2.827 0.351 1.00 0.43 C ATOM 168 C LEU B 11 1.995 -1.838 -0.768 1.00 0.45 C ATOM 169 O LEU B 11 2.392 -0.698 -0.644 1.00 0.47 O ATOM 170 CB LEU B 11 3.528 -3.559 0.189 1.00 0.48 C ATOM 171 CG LEU B 11 3.636 -4.550 -0.970 1.00 0.52 C ATOM 172 CD1 LEU B 11 4.097 -3.850 -2.243 1.00 0.59 C ATOM 173 CD2 LEU B 11 4.598 -5.674 -0.611 1.00 0.58 C ATOM 0 H LEU B 11 1.161 -4.601 0.004 1.00 0.39 H new ATOM 0 HA LEU B 11 2.285 -2.290 1.296 1.00 0.43 H new ATOM 0 HB2 LEU B 11 4.316 -2.815 0.072 1.00 0.48 H new ATOM 0 HB3 LEU B 11 3.732 -4.097 1.115 1.00 0.48 H new ATOM 0 HG LEU B 11 2.648 -4.972 -1.152 1.00 0.52 H new ATOM 0 HD11 LEU B 11 4.166 -4.576 -3.053 1.00 0.59 H new ATOM 0 HD12 LEU B 11 3.380 -3.074 -2.512 1.00 0.59 H new ATOM 0 HD13 LEU B 11 5.075 -3.398 -2.076 1.00 0.59 H new ATOM 0 HD21 LEU B 11 4.667 -6.374 -1.444 1.00 0.58 H new ATOM 0 HD22 LEU B 11 5.584 -5.257 -0.405 1.00 0.58 H new ATOM 0 HD23 LEU B 11 4.233 -6.197 0.273 1.00 0.58 H new ATOM 185 N ALA B 12 1.333 -2.245 -1.853 1.00 0.47 N ATOM 186 CA ALA B 12 1.064 -1.293 -2.919 1.00 0.51 C ATOM 187 C ALA B 12 0.253 -0.159 -2.327 1.00 0.49 C ATOM 188 O ALA B 12 0.482 1.009 -2.629 1.00 0.50 O ATOM 189 CB ALA B 12 0.335 -1.942 -4.086 1.00 0.56 C ATOM 0 H ALA B 12 0.987 -3.191 -2.010 1.00 0.47 H new ATOM 0 HA ALA B 12 2.004 -0.916 -3.323 1.00 0.51 H new ATOM 0 HB1 ALA B 12 0.153 -1.197 -4.861 1.00 0.56 H new ATOM 0 HB2 ALA B 12 0.945 -2.748 -4.493 1.00 0.56 H new ATOM 0 HB3 ALA B 12 -0.617 -2.347 -3.741 1.00 0.56 H new ATOM 195 N LEU B 13 -0.650 -0.520 -1.419 1.00 0.46 N ATOM 196 CA LEU B 13 -1.448 0.469 -0.723 1.00 0.46 C ATOM 197 C LEU B 13 -0.561 1.302 0.207 1.00 0.44 C ATOM 198 O LEU B 13 -0.552 2.531 0.132 1.00 0.45 O ATOM 199 CB LEU B 13 -2.547 -0.219 0.073 1.00 0.49 C ATOM 200 CG LEU B 13 -3.576 -0.963 -0.772 1.00 0.54 C ATOM 201 CD1 LEU B 13 -4.308 -1.981 0.076 1.00 0.57 C ATOM 202 CD2 LEU B 13 -4.554 0.013 -1.406 1.00 0.63 C ATOM 0 H LEU B 13 -0.842 -1.486 -1.153 1.00 0.46 H new ATOM 0 HA LEU B 13 -1.907 1.134 -1.455 1.00 0.46 H new ATOM 0 HB2 LEU B 13 -2.088 -0.924 0.766 1.00 0.49 H new ATOM 0 HB3 LEU B 13 -3.063 0.529 0.675 1.00 0.49 H new ATOM 0 HG LEU B 13 -3.056 -1.488 -1.573 1.00 0.54 H new ATOM 0 HD11 LEU B 13 -5.040 -2.506 -0.537 1.00 0.57 H new ATOM 0 HD12 LEU B 13 -3.594 -2.697 0.482 1.00 0.57 H new ATOM 0 HD13 LEU B 13 -4.818 -1.473 0.895 1.00 0.57 H new ATOM 0 HD21 LEU B 13 -5.280 -0.537 -2.005 1.00 0.63 H new ATOM 0 HD22 LEU B 13 -5.074 0.567 -0.624 1.00 0.63 H new ATOM 0 HD23 LEU B 13 -4.011 0.710 -2.044 1.00 0.63 H new ATOM 214 N THR B 14 0.195 0.625 1.078 1.00 0.43 N ATOM 215 CA THR B 14 1.083 1.325 2.015 1.00 0.45 C ATOM 216 C THR B 14 2.138 2.172 1.276 1.00 0.43 C ATOM 217 O THR B 14 2.354 3.331 1.632 1.00 0.44 O ATOM 218 CB THR B 14 1.769 0.365 3.021 1.00 0.49 C ATOM 219 OG1 THR B 14 2.178 1.089 4.188 1.00 0.56 O ATOM 220 CG2 THR B 14 2.985 -0.307 2.415 1.00 0.52 C ATOM 0 H THR B 14 0.211 -0.392 1.155 1.00 0.43 H new ATOM 0 HA THR B 14 0.443 1.995 2.589 1.00 0.45 H new ATOM 0 HB THR B 14 1.042 -0.403 3.285 1.00 0.49 H new ATOM 0 HG1 THR B 14 2.609 0.476 4.819 1.00 0.56 H new ATOM 0 HG21 THR B 14 3.438 -0.972 3.151 1.00 0.52 H new ATOM 0 HG22 THR B 14 2.684 -0.885 1.541 1.00 0.52 H new ATOM 0 HG23 THR B 14 3.709 0.451 2.117 1.00 0.52 H new ATOM 228 N VAL B 15 2.783 1.621 0.233 1.00 0.46 N ATOM 229 CA VAL B 15 3.752 2.373 -0.513 1.00 0.48 C ATOM 230 C VAL B 15 3.083 3.563 -1.182 1.00 0.46 C ATOM 231 O VAL B 15 3.591 4.680 -1.125 1.00 0.46 O ATOM 232 CB VAL B 15 4.427 1.525 -1.577 1.00 0.53 C ATOM 233 CG1 VAL B 15 5.268 2.426 -2.423 1.00 0.61 C ATOM 234 CG2 VAL B 15 5.264 0.426 -0.947 1.00 0.56 C ATOM 0 H VAL B 15 2.639 0.666 -0.094 1.00 0.46 H new ATOM 0 HA VAL B 15 4.512 2.712 0.191 1.00 0.48 H new ATOM 0 HB VAL B 15 3.675 1.034 -2.194 1.00 0.53 H new ATOM 0 HG11 VAL B 15 5.765 1.840 -3.196 1.00 0.61 H new ATOM 0 HG12 VAL B 15 4.636 3.181 -2.890 1.00 0.61 H new ATOM 0 HG13 VAL B 15 6.018 2.914 -1.800 1.00 0.61 H new ATOM 0 HG21 VAL B 15 5.736 -0.166 -1.731 1.00 0.56 H new ATOM 0 HG22 VAL B 15 6.033 0.871 -0.315 1.00 0.56 H new ATOM 0 HG23 VAL B 15 4.625 -0.217 -0.342 1.00 0.56 H new ATOM 244 N PHE B 16 1.922 3.319 -1.787 1.00 0.46 N ATOM 245 CA PHE B 16 1.167 4.399 -2.421 1.00 0.46 C ATOM 246 C PHE B 16 0.946 5.504 -1.392 1.00 0.43 C ATOM 247 O PHE B 16 1.054 6.690 -1.685 1.00 0.43 O ATOM 248 CB PHE B 16 -0.179 3.888 -2.949 1.00 0.50 C ATOM 249 CG PHE B 16 -0.978 4.916 -3.700 1.00 0.53 C ATOM 250 CD1 PHE B 16 -0.487 5.481 -4.865 1.00 0.61 C ATOM 251 CD2 PHE B 16 -2.227 5.309 -3.244 1.00 0.61 C ATOM 252 CE1 PHE B 16 -1.224 6.421 -5.560 1.00 0.70 C ATOM 253 CE2 PHE B 16 -2.969 6.247 -3.934 1.00 0.70 C ATOM 254 CZ PHE B 16 -2.467 6.805 -5.094 1.00 0.72 C ATOM 0 H PHE B 16 1.488 2.398 -1.852 1.00 0.46 H new ATOM 0 HA PHE B 16 1.730 4.786 -3.270 1.00 0.46 H new ATOM 0 HB2 PHE B 16 0.001 3.035 -3.603 1.00 0.50 H new ATOM 0 HB3 PHE B 16 -0.772 3.526 -2.109 1.00 0.50 H new ATOM 0 HD1 PHE B 16 0.483 5.184 -5.235 1.00 0.61 H new ATOM 0 HD2 PHE B 16 -2.624 4.876 -2.338 1.00 0.61 H new ATOM 0 HE1 PHE B 16 -0.829 6.855 -6.467 1.00 0.70 H new ATOM 0 HE2 PHE B 16 -3.940 6.544 -3.567 1.00 0.70 H new ATOM 0 HZ PHE B 16 -3.045 7.540 -5.635 1.00 0.72 H new ATOM 264 N LEU B 17 0.687 5.096 -0.162 1.00 0.44 N ATOM 265 CA LEU B 17 0.507 6.043 0.917 1.00 0.44 C ATOM 266 C LEU B 17 1.824 6.745 1.258 1.00 0.42 C ATOM 267 O LEU B 17 1.825 7.933 1.582 1.00 0.42 O ATOM 268 CB LEU B 17 -0.045 5.339 2.152 1.00 0.48 C ATOM 269 CG LEU B 17 -1.428 4.719 1.971 1.00 0.51 C ATOM 270 CD1 LEU B 17 -1.656 3.642 3.010 1.00 0.58 C ATOM 271 CD2 LEU B 17 -2.508 5.786 2.058 1.00 0.60 C ATOM 0 H LEU B 17 0.597 4.117 0.111 1.00 0.44 H new ATOM 0 HA LEU B 17 -0.207 6.798 0.588 1.00 0.44 H new ATOM 0 HB2 LEU B 17 0.653 4.556 2.449 1.00 0.48 H new ATOM 0 HB3 LEU B 17 -0.088 6.055 2.972 1.00 0.48 H new ATOM 0 HG LEU B 17 -1.480 4.264 0.982 1.00 0.51 H new ATOM 0 HD11 LEU B 17 -2.646 3.207 2.872 1.00 0.58 H new ATOM 0 HD12 LEU B 17 -0.899 2.865 2.901 1.00 0.58 H new ATOM 0 HD13 LEU B 17 -1.588 4.078 4.007 1.00 0.58 H new ATOM 0 HD21 LEU B 17 -3.487 5.325 1.927 1.00 0.60 H new ATOM 0 HD22 LEU B 17 -2.463 6.270 3.033 1.00 0.60 H new ATOM 0 HD23 LEU B 17 -2.349 6.529 1.276 1.00 0.60 H new ATOM 283 N LEU B 18 2.955 6.033 1.163 1.00 0.45 N ATOM 284 CA LEU B 18 4.227 6.604 1.457 1.00 0.48 C ATOM 285 C LEU B 18 4.549 7.702 0.462 1.00 0.44 C ATOM 286 O LEU B 18 4.969 8.804 0.828 1.00 0.45 O ATOM 287 CB LEU B 18 5.221 5.450 1.416 1.00 0.54 C ATOM 288 CG LEU B 18 6.208 5.392 0.258 1.00 0.56 C ATOM 289 CD1 LEU B 18 7.237 6.496 0.369 1.00 0.59 C ATOM 290 CD2 LEU B 18 6.894 4.037 0.214 1.00 0.65 C ATOM 0 H LEU B 18 2.989 5.054 0.880 1.00 0.45 H new ATOM 0 HA LEU B 18 4.258 7.082 2.436 1.00 0.48 H new ATOM 0 HB2 LEU B 18 5.795 5.472 2.342 1.00 0.54 H new ATOM 0 HB3 LEU B 18 4.652 4.520 1.416 1.00 0.54 H new ATOM 0 HG LEU B 18 5.652 5.535 -0.668 1.00 0.56 H new ATOM 0 HD11 LEU B 18 7.930 6.433 -0.470 1.00 0.59 H new ATOM 0 HD12 LEU B 18 6.736 7.464 0.353 1.00 0.59 H new ATOM 0 HD13 LEU B 18 7.787 6.388 1.304 1.00 0.59 H new ATOM 0 HD21 LEU B 18 7.596 4.012 -0.619 1.00 0.65 H new ATOM 0 HD22 LEU B 18 7.432 3.871 1.147 1.00 0.65 H new ATOM 0 HD23 LEU B 18 6.146 3.255 0.082 1.00 0.65 H new ATOM 302 N LEU B 19 4.363 7.379 -0.799 1.00 0.42 N ATOM 303 CA LEU B 19 4.646 8.326 -1.860 1.00 0.41 C ATOM 304 C LEU B 19 3.700 9.516 -1.817 1.00 0.36 C ATOM 305 O LEU B 19 4.155 10.647 -1.809 1.00 0.37 O ATOM 306 CB LEU B 19 4.671 7.642 -3.230 1.00 0.45 C ATOM 307 CG LEU B 19 3.544 6.653 -3.508 1.00 0.45 C ATOM 308 CD1 LEU B 19 2.372 7.336 -4.179 1.00 0.46 C ATOM 309 CD2 LEU B 19 4.042 5.510 -4.359 1.00 0.52 C ATOM 0 H LEU B 19 4.019 6.473 -1.116 1.00 0.42 H new ATOM 0 HA LEU B 19 5.647 8.723 -1.692 1.00 0.41 H new ATOM 0 HB2 LEU B 19 4.647 8.414 -3.999 1.00 0.45 H new ATOM 0 HB3 LEU B 19 5.621 7.118 -3.334 1.00 0.45 H new ATOM 0 HG LEU B 19 3.203 6.256 -2.552 1.00 0.45 H new ATOM 0 HD11 LEU B 19 1.584 6.607 -4.365 1.00 0.46 H new ATOM 0 HD12 LEU B 19 1.991 8.125 -3.531 1.00 0.46 H new ATOM 0 HD13 LEU B 19 2.696 7.769 -5.125 1.00 0.46 H new ATOM 0 HD21 LEU B 19 3.225 4.814 -4.548 1.00 0.52 H new ATOM 0 HD22 LEU B 19 4.415 5.898 -5.307 1.00 0.52 H new ATOM 0 HD23 LEU B 19 4.847 4.992 -3.838 1.00 0.52 H new ATOM 321 N ILE B 20 2.396 9.285 -1.734 1.00 0.34 N ATOM 322 CA ILE B 20 1.456 10.401 -1.636 1.00 0.33 C ATOM 323 C ILE B 20 1.760 11.226 -0.388 1.00 0.33 C ATOM 324 O ILE B 20 1.460 12.418 -0.324 1.00 0.35 O ATOM 325 CB ILE B 20 -0.016 9.948 -1.603 1.00 0.36 C ATOM 326 CG1 ILE B 20 -0.338 9.176 -0.320 1.00 0.39 C ATOM 327 CG2 ILE B 20 -0.322 9.112 -2.823 1.00 0.40 C ATOM 328 CD1 ILE B 20 -1.798 8.796 -0.189 1.00 0.47 C ATOM 0 H ILE B 20 1.969 8.358 -1.732 1.00 0.34 H new ATOM 0 HA ILE B 20 1.588 11.003 -2.535 1.00 0.33 H new ATOM 0 HB ILE B 20 -0.647 10.836 -1.613 1.00 0.36 H new ATOM 0 HG12 ILE B 20 0.268 8.271 -0.289 1.00 0.39 H new ATOM 0 HG13 ILE B 20 -0.051 9.781 0.540 1.00 0.39 H new ATOM 0 HG21 ILE B 20 -1.364 8.794 -2.794 1.00 0.40 H new ATOM 0 HG22 ILE B 20 -0.147 9.703 -3.722 1.00 0.40 H new ATOM 0 HG23 ILE B 20 0.324 8.234 -2.834 1.00 0.40 H new ATOM 0 HD11 ILE B 20 -1.950 8.252 0.743 1.00 0.47 H new ATOM 0 HD12 ILE B 20 -2.410 9.698 -0.187 1.00 0.47 H new ATOM 0 HD13 ILE B 20 -2.086 8.164 -1.029 1.00 0.47 H new ATOM 340 N SER B 21 2.387 10.576 0.594 1.00 0.36 N ATOM 341 CA SER B 21 2.772 11.253 1.838 1.00 0.41 C ATOM 342 C SER B 21 3.919 12.222 1.605 1.00 0.43 C ATOM 343 O SER B 21 3.792 13.421 1.831 1.00 0.48 O ATOM 344 CB SER B 21 3.230 10.251 2.882 1.00 0.48 C ATOM 345 OG SER B 21 2.138 9.576 3.479 1.00 0.51 O ATOM 0 H SER B 21 2.639 9.588 0.555 1.00 0.36 H new ATOM 0 HA SER B 21 1.890 11.790 2.186 1.00 0.41 H new ATOM 0 HB2 SER B 21 3.898 9.524 2.419 1.00 0.48 H new ATOM 0 HB3 SER B 21 3.804 10.766 3.652 1.00 0.48 H new ATOM 0 HG SER B 21 1.854 8.838 2.900 1.00 0.51 H new ATOM 351 N LYS B 22 5.050 11.681 1.168 1.00 0.45 N ATOM 352 CA LYS B 22 6.232 12.472 0.913 1.00 0.50 C ATOM 353 C LYS B 22 6.033 13.397 -0.282 1.00 0.40 C ATOM 354 O LYS B 22 6.433 14.560 -0.255 1.00 0.48 O ATOM 355 CB LYS B 22 7.403 11.533 0.657 1.00 0.61 C ATOM 356 CG LYS B 22 8.606 11.817 1.531 1.00 0.77 C ATOM 357 CD LYS B 22 8.260 11.620 2.996 1.00 0.90 C ATOM 358 CE LYS B 22 9.442 11.931 3.901 1.00 1.15 C ATOM 359 NZ LYS B 22 9.886 13.345 3.765 1.00 1.20 N ATOM 0 H LYS B 22 5.166 10.685 0.983 1.00 0.45 H new ATOM 0 HA LYS B 22 6.433 13.097 1.783 1.00 0.50 H new ATOM 0 HB2 LYS B 22 7.078 10.506 0.822 1.00 0.61 H new ATOM 0 HB3 LYS B 22 7.698 11.609 -0.390 1.00 0.61 H new ATOM 0 HG2 LYS B 22 9.428 11.157 1.254 1.00 0.77 H new ATOM 0 HG3 LYS B 22 8.949 12.839 1.367 1.00 0.77 H new ATOM 0 HD2 LYS B 22 7.420 12.262 3.261 1.00 0.90 H new ATOM 0 HD3 LYS B 22 7.938 10.591 3.159 1.00 0.90 H new ATOM 0 HE2 LYS B 22 9.168 11.734 4.937 1.00 1.15 H new ATOM 0 HE3 LYS B 22 10.270 11.265 3.659 1.00 1.15 H new ATOM 0 HZ1 LYS B 22 10.523 13.586 4.551 1.00 1.20 H new ATOM 0 HZ2 LYS B 22 10.388 13.466 2.862 1.00 1.20 H new ATOM 0 HZ3 LYS B 22 9.057 13.973 3.786 1.00 1.20 H new