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=0.000891 USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 70:sc= 1.19 USER MOD Single : B 21 SER OG : rot 86:sc= 1.19 USER MOD Single : B 22 LYS NZ :NH3+ 170:sc= -0.0116 (180deg=-0.106) USER MOD ----------------------------------------------------------------- ATOM 40 N MET B 3 -0.276 -15.608 -0.063 1.00 0.98 N ATOM 41 CA MET B 3 -0.830 -14.253 -0.156 1.00 0.83 C ATOM 42 C MET B 3 0.153 -13.266 -0.793 1.00 0.77 C ATOM 43 O MET B 3 0.085 -12.062 -0.540 1.00 0.67 O ATOM 44 CB MET B 3 -1.227 -13.744 1.227 1.00 0.90 C ATOM 45 CG MET B 3 -0.057 -13.664 2.185 1.00 1.03 C ATOM 46 SD MET B 3 -0.362 -12.543 3.563 1.00 1.21 S ATOM 47 CE MET B 3 1.152 -12.730 4.502 1.00 1.49 C ATOM 0 HA MET B 3 -1.709 -14.316 -0.797 1.00 0.83 H new ATOM 0 HB2 MET B 3 -1.678 -12.756 1.129 1.00 0.90 H new ATOM 0 HB3 MET B 3 -1.988 -14.402 1.646 1.00 0.90 H new ATOM 0 HG2 MET B 3 0.159 -14.660 2.573 1.00 1.03 H new ATOM 0 HG3 MET B 3 0.829 -13.334 1.643 1.00 1.03 H new ATOM 0 HE1 MET B 3 1.112 -12.096 5.387 1.00 1.49 H new ATOM 0 HE2 MET B 3 1.265 -13.771 4.806 1.00 1.49 H new ATOM 0 HE3 MET B 3 2.001 -12.438 3.885 1.00 1.49 H new ATOM 57 N THR B 4 1.059 -13.779 -1.617 1.00 0.93 N ATOM 58 CA THR B 4 2.060 -12.943 -2.299 1.00 1.05 C ATOM 59 C THR B 4 1.416 -11.773 -3.054 1.00 0.96 C ATOM 60 O THR B 4 1.913 -10.648 -3.008 1.00 0.94 O ATOM 61 CB THR B 4 2.935 -13.765 -3.276 1.00 1.36 C ATOM 62 OG1 THR B 4 3.785 -12.894 -4.032 1.00 1.55 O ATOM 63 CG2 THR B 4 2.086 -14.602 -4.224 1.00 1.41 C ATOM 0 H THR B 4 1.127 -14.773 -1.835 1.00 0.93 H new ATOM 0 HA THR B 4 2.698 -12.542 -1.512 1.00 1.05 H new ATOM 0 HB THR B 4 3.544 -14.443 -2.679 1.00 1.36 H new ATOM 0 HG1 THR B 4 4.335 -13.425 -4.645 1.00 1.55 H new ATOM 0 HG21 THR B 4 2.736 -15.165 -4.894 1.00 1.41 H new ATOM 0 HG22 THR B 4 1.472 -15.294 -3.648 1.00 1.41 H new ATOM 0 HG23 THR B 4 1.441 -13.947 -4.810 1.00 1.41 H new ATOM 71 N LEU B 5 0.296 -12.033 -3.727 1.00 1.00 N ATOM 72 CA LEU B 5 -0.412 -10.989 -4.463 1.00 1.09 C ATOM 73 C LEU B 5 -1.030 -9.966 -3.501 1.00 0.91 C ATOM 74 O LEU B 5 -0.958 -8.759 -3.728 1.00 0.96 O ATOM 75 CB LEU B 5 -1.500 -11.594 -5.368 1.00 1.30 C ATOM 76 CG LEU B 5 -2.572 -12.445 -4.669 1.00 1.25 C ATOM 77 CD1 LEU B 5 -3.830 -12.505 -5.517 1.00 1.54 C ATOM 78 CD2 LEU B 5 -2.065 -13.856 -4.401 1.00 1.23 C ATOM 0 H LEU B 5 -0.139 -12.954 -3.777 1.00 1.00 H new ATOM 0 HA LEU B 5 0.314 -10.476 -5.094 1.00 1.09 H new ATOM 0 HB2 LEU B 5 -1.999 -10.780 -5.894 1.00 1.30 H new ATOM 0 HB3 LEU B 5 -1.013 -12.211 -6.123 1.00 1.30 H new ATOM 0 HG LEU B 5 -2.802 -11.974 -3.713 1.00 1.25 H new ATOM 0 HD11 LEU B 5 -4.582 -13.111 -5.011 1.00 1.54 H new ATOM 0 HD12 LEU B 5 -4.217 -11.497 -5.666 1.00 1.54 H new ATOM 0 HD13 LEU B 5 -3.596 -12.951 -6.484 1.00 1.54 H new ATOM 0 HD21 LEU B 5 -2.845 -14.435 -3.906 1.00 1.23 H new ATOM 0 HD22 LEU B 5 -1.803 -14.334 -5.345 1.00 1.23 H new ATOM 0 HD23 LEU B 5 -1.184 -13.811 -3.760 1.00 1.23 H new ATOM 90 N CYS B 6 -1.632 -10.455 -2.422 1.00 0.76 N ATOM 91 CA CYS B 6 -2.258 -9.589 -1.429 1.00 0.71 C ATOM 92 C CYS B 6 -1.239 -8.747 -0.681 1.00 0.54 C ATOM 93 O CYS B 6 -1.425 -7.551 -0.529 1.00 0.59 O ATOM 94 CB CYS B 6 -2.999 -10.404 -0.412 1.00 0.73 C ATOM 95 SG CYS B 6 -4.210 -11.556 -1.101 1.00 1.01 S ATOM 0 H CYS B 6 -1.700 -11.451 -2.212 1.00 0.76 H new ATOM 0 HA CYS B 6 -2.937 -8.936 -1.978 1.00 0.71 H new ATOM 0 HB2 CYS B 6 -2.276 -10.968 0.178 1.00 0.73 H new ATOM 0 HB3 CYS B 6 -3.510 -9.727 0.273 1.00 0.73 H new ATOM 0 HG CYS B 6 -4.787 -12.208 -0.136 1.00 1.01 H new ATOM 101 N ILE B 7 -0.163 -9.375 -0.205 1.00 0.44 N ATOM 102 CA ILE B 7 0.873 -8.642 0.519 1.00 0.44 C ATOM 103 C ILE B 7 1.444 -7.587 -0.410 1.00 0.45 C ATOM 104 O ILE B 7 1.674 -6.452 0.000 1.00 0.44 O ATOM 105 CB ILE B 7 1.969 -9.596 1.094 1.00 0.64 C ATOM 106 CG1 ILE B 7 2.657 -8.985 2.329 1.00 0.80 C ATOM 107 CG2 ILE B 7 3.003 -9.973 0.039 1.00 0.82 C ATOM 108 CD1 ILE B 7 3.622 -7.853 2.031 1.00 0.87 C ATOM 0 H ILE B 7 0.012 -10.375 -0.306 1.00 0.44 H new ATOM 0 HA ILE B 7 0.439 -8.151 1.390 1.00 0.44 H new ATOM 0 HB ILE B 7 1.460 -10.509 1.404 1.00 0.64 H new ATOM 0 HG12 ILE B 7 1.889 -8.618 3.010 1.00 0.80 H new ATOM 0 HG13 ILE B 7 3.197 -9.774 2.853 1.00 0.80 H new ATOM 0 HG21 ILE B 7 3.747 -10.637 0.479 1.00 0.82 H new ATOM 0 HG22 ILE B 7 2.509 -10.480 -0.790 1.00 0.82 H new ATOM 0 HG23 ILE B 7 3.493 -9.072 -0.328 1.00 0.82 H new ATOM 0 HD11 ILE B 7 4.055 -7.489 2.963 1.00 0.87 H new ATOM 0 HD12 ILE B 7 4.417 -8.215 1.378 1.00 0.87 H new ATOM 0 HD13 ILE B 7 3.089 -7.041 1.537 1.00 0.87 H new ATOM 120 N SER B 8 1.572 -7.937 -1.687 1.00 0.60 N ATOM 121 CA SER B 8 2.022 -6.986 -2.684 1.00 0.76 C ATOM 122 C SER B 8 1.008 -5.856 -2.798 1.00 0.74 C ATOM 123 O SER B 8 1.355 -4.736 -3.157 1.00 0.81 O ATOM 124 CB SER B 8 2.208 -7.646 -4.051 1.00 1.02 C ATOM 125 OG SER B 8 2.548 -6.683 -5.037 1.00 1.19 O ATOM 0 H SER B 8 1.370 -8.869 -2.049 1.00 0.60 H new ATOM 0 HA SER B 8 2.989 -6.595 -2.366 1.00 0.76 H new ATOM 0 HB2 SER B 8 2.991 -8.402 -3.991 1.00 1.02 H new ATOM 0 HB3 SER B 8 1.291 -8.159 -4.339 1.00 1.02 H new ATOM 0 HG SER B 8 2.664 -7.128 -5.903 1.00 1.19 H new ATOM 131 N VAL B 9 -0.255 -6.136 -2.481 1.00 0.74 N ATOM 132 CA VAL B 9 -1.268 -5.117 -2.554 1.00 0.88 C ATOM 133 C VAL B 9 -1.373 -4.329 -1.259 1.00 0.79 C ATOM 134 O VAL B 9 -1.605 -3.124 -1.289 1.00 0.91 O ATOM 135 CB VAL B 9 -2.614 -5.742 -2.952 1.00 1.09 C ATOM 136 CG1 VAL B 9 -3.781 -4.984 -2.361 1.00 1.25 C ATOM 137 CG2 VAL B 9 -2.735 -5.819 -4.467 1.00 1.34 C ATOM 0 H VAL B 9 -0.586 -7.051 -2.176 1.00 0.74 H new ATOM 0 HA VAL B 9 -0.979 -4.403 -3.325 1.00 0.88 H new ATOM 0 HB VAL B 9 -2.643 -6.753 -2.545 1.00 1.09 H new ATOM 0 HG11 VAL B 9 -4.714 -5.457 -2.666 1.00 1.25 H new ATOM 0 HG12 VAL B 9 -3.708 -4.993 -1.274 1.00 1.25 H new ATOM 0 HG13 VAL B 9 -3.764 -3.954 -2.717 1.00 1.25 H new ATOM 0 HG21 VAL B 9 -3.694 -6.264 -4.733 1.00 1.34 H new ATOM 0 HG22 VAL B 9 -2.671 -4.816 -4.889 1.00 1.34 H new ATOM 0 HG23 VAL B 9 -1.927 -6.432 -4.866 1.00 1.34 H new ATOM 147 N LEU B 10 -1.145 -4.977 -0.128 1.00 0.65 N ATOM 148 CA LEU B 10 -1.185 -4.258 1.132 1.00 0.70 C ATOM 149 C LEU B 10 0.009 -3.324 1.168 1.00 0.60 C ATOM 150 O LEU B 10 -0.049 -2.229 1.733 1.00 0.70 O ATOM 151 CB LEU B 10 -1.246 -5.196 2.357 1.00 0.75 C ATOM 152 CG LEU B 10 -0.051 -6.122 2.606 1.00 0.66 C ATOM 153 CD1 LEU B 10 1.063 -5.399 3.355 1.00 0.75 C ATOM 154 CD2 LEU B 10 -0.500 -7.348 3.386 1.00 0.80 C ATOM 0 H LEU B 10 -0.936 -5.973 -0.056 1.00 0.65 H new ATOM 0 HA LEU B 10 -2.107 -3.679 1.193 1.00 0.70 H new ATOM 0 HB2 LEU B 10 -1.383 -4.579 3.245 1.00 0.75 H new ATOM 0 HB3 LEU B 10 -2.137 -5.817 2.260 1.00 0.75 H new ATOM 0 HG LEU B 10 0.345 -6.435 1.640 1.00 0.66 H new ATOM 0 HD11 LEU B 10 1.896 -6.083 3.516 1.00 0.75 H new ATOM 0 HD12 LEU B 10 1.402 -4.546 2.768 1.00 0.75 H new ATOM 0 HD13 LEU B 10 0.688 -5.051 4.317 1.00 0.75 H new ATOM 0 HD21 LEU B 10 0.355 -8.002 3.559 1.00 0.80 H new ATOM 0 HD22 LEU B 10 -0.919 -7.037 4.343 1.00 0.80 H new ATOM 0 HD23 LEU B 10 -1.258 -7.885 2.815 1.00 0.80 H new ATOM 166 N LEU B 11 1.075 -3.728 0.480 1.00 0.46 N ATOM 167 CA LEU B 11 2.238 -2.876 0.389 1.00 0.47 C ATOM 168 C LEU B 11 2.041 -1.871 -0.721 1.00 0.54 C ATOM 169 O LEU B 11 2.463 -0.739 -0.588 1.00 0.58 O ATOM 170 CB LEU B 11 3.548 -3.629 0.214 1.00 0.55 C ATOM 171 CG LEU B 11 3.652 -4.594 -0.972 1.00 0.63 C ATOM 172 CD1 LEU B 11 4.093 -3.863 -2.235 1.00 0.80 C ATOM 173 CD2 LEU B 11 4.633 -5.712 -0.652 1.00 0.82 C ATOM 0 H LEU B 11 1.150 -4.620 -0.009 1.00 0.46 H new ATOM 0 HA LEU B 11 2.329 -2.365 1.348 1.00 0.47 H new ATOM 0 HB2 LEU B 11 4.349 -2.895 0.123 1.00 0.55 H new ATOM 0 HB3 LEU B 11 3.736 -4.195 1.126 1.00 0.55 H new ATOM 0 HG LEU B 11 2.665 -5.021 -1.149 1.00 0.63 H new ATOM 0 HD11 LEU B 11 4.159 -4.571 -3.061 1.00 0.80 H new ATOM 0 HD12 LEU B 11 3.367 -3.087 -2.479 1.00 0.80 H new ATOM 0 HD13 LEU B 11 5.069 -3.407 -2.069 1.00 0.80 H new ATOM 0 HD21 LEU B 11 4.699 -6.392 -1.501 1.00 0.82 H new ATOM 0 HD22 LEU B 11 5.616 -5.287 -0.450 1.00 0.82 H new ATOM 0 HD23 LEU B 11 4.287 -6.259 0.225 1.00 0.82 H new ATOM 185 N ALA B 12 1.366 -2.264 -1.808 1.00 0.67 N ATOM 186 CA ALA B 12 1.105 -1.312 -2.878 1.00 0.86 C ATOM 187 C ALA B 12 0.293 -0.177 -2.296 1.00 0.91 C ATOM 188 O ALA B 12 0.549 0.990 -2.579 1.00 0.98 O ATOM 189 CB ALA B 12 0.381 -1.960 -4.049 1.00 1.07 C ATOM 0 H ALA B 12 1.003 -3.205 -1.962 1.00 0.67 H new ATOM 0 HA ALA B 12 2.049 -0.939 -3.275 1.00 0.86 H new ATOM 0 HB1 ALA B 12 0.206 -1.215 -4.825 1.00 1.07 H new ATOM 0 HB2 ALA B 12 0.992 -2.768 -4.452 1.00 1.07 H new ATOM 0 HB3 ALA B 12 -0.574 -2.362 -3.709 1.00 1.07 H new ATOM 195 N LEU B 13 -0.644 -0.528 -1.417 1.00 0.92 N ATOM 196 CA LEU B 13 -1.438 0.474 -0.733 1.00 1.06 C ATOM 197 C LEU B 13 -0.535 1.290 0.194 1.00 0.97 C ATOM 198 O LEU B 13 -0.521 2.519 0.141 1.00 1.07 O ATOM 199 CB LEU B 13 -2.549 -0.193 0.066 1.00 1.17 C ATOM 200 CG LEU B 13 -3.576 -0.948 -0.772 1.00 1.31 C ATOM 201 CD1 LEU B 13 -4.323 -1.941 0.095 1.00 1.36 C ATOM 202 CD2 LEU B 13 -4.544 0.020 -1.435 1.00 1.59 C ATOM 0 H LEU B 13 -0.866 -1.492 -1.168 1.00 0.92 H new ATOM 0 HA LEU B 13 -1.893 1.138 -1.468 1.00 1.06 H new ATOM 0 HB2 LEU B 13 -2.100 -0.887 0.776 1.00 1.17 H new ATOM 0 HB3 LEU B 13 -3.066 0.569 0.649 1.00 1.17 H new ATOM 0 HG LEU B 13 -3.053 -1.493 -1.558 1.00 1.31 H new ATOM 0 HD11 LEU B 13 -5.054 -2.476 -0.511 1.00 1.36 H new ATOM 0 HD12 LEU B 13 -3.617 -2.653 0.524 1.00 1.36 H new ATOM 0 HD13 LEU B 13 -4.836 -1.410 0.897 1.00 1.36 H new ATOM 0 HD21 LEU B 13 -5.268 -0.539 -2.028 1.00 1.59 H new ATOM 0 HD22 LEU B 13 -5.067 0.593 -0.669 1.00 1.59 H new ATOM 0 HD23 LEU B 13 -3.992 0.700 -2.083 1.00 1.59 H new ATOM 214 N THR B 14 0.241 0.585 1.023 1.00 0.82 N ATOM 215 CA THR B 14 1.166 1.211 1.945 1.00 0.81 C ATOM 216 C THR B 14 2.152 2.133 1.221 1.00 0.74 C ATOM 217 O THR B 14 2.263 3.315 1.554 1.00 0.81 O ATOM 218 CB THR B 14 1.948 0.143 2.716 1.00 0.78 C ATOM 219 OG1 THR B 14 1.053 -0.698 3.456 1.00 0.88 O ATOM 220 CG2 THR B 14 2.919 0.795 3.656 1.00 0.91 C ATOM 0 H THR B 14 0.238 -0.434 1.066 1.00 0.82 H new ATOM 0 HA THR B 14 0.577 1.813 2.637 1.00 0.81 H new ATOM 0 HB THR B 14 2.495 -0.469 1.999 1.00 0.78 H new ATOM 0 HG1 THR B 14 0.539 -1.255 2.835 1.00 0.88 H new ATOM 0 HG21 THR B 14 3.470 0.028 4.200 1.00 0.91 H new ATOM 0 HG22 THR B 14 3.617 1.410 3.089 1.00 0.91 H new ATOM 0 HG23 THR B 14 2.376 1.421 4.364 1.00 0.91 H new ATOM 228 N VAL B 15 2.864 1.608 0.219 1.00 0.66 N ATOM 229 CA VAL B 15 3.793 2.411 -0.525 1.00 0.68 C ATOM 230 C VAL B 15 3.085 3.587 -1.180 1.00 0.77 C ATOM 231 O VAL B 15 3.570 4.714 -1.120 1.00 0.79 O ATOM 232 CB VAL B 15 4.494 1.598 -1.600 1.00 0.75 C ATOM 233 CG1 VAL B 15 5.350 2.530 -2.397 1.00 0.84 C ATOM 234 CG2 VAL B 15 5.320 0.481 -0.986 1.00 0.81 C ATOM 0 H VAL B 15 2.804 0.635 -0.081 1.00 0.66 H new ATOM 0 HA VAL B 15 4.536 2.778 0.183 1.00 0.68 H new ATOM 0 HB VAL B 15 3.759 1.123 -2.250 1.00 0.75 H new ATOM 0 HG11 VAL B 15 5.866 1.972 -3.178 1.00 0.84 H new ATOM 0 HG12 VAL B 15 4.725 3.298 -2.853 1.00 0.84 H new ATOM 0 HG13 VAL B 15 6.083 3.000 -1.742 1.00 0.84 H new ATOM 0 HG21 VAL B 15 5.811 -0.085 -1.777 1.00 0.81 H new ATOM 0 HG22 VAL B 15 6.073 0.907 -0.324 1.00 0.81 H new ATOM 0 HG23 VAL B 15 4.669 -0.182 -0.416 1.00 0.81 H new ATOM 244 N PHE B 16 1.924 3.326 -1.779 1.00 0.88 N ATOM 245 CA PHE B 16 1.143 4.395 -2.404 1.00 1.05 C ATOM 246 C PHE B 16 0.920 5.507 -1.380 1.00 1.08 C ATOM 247 O PHE B 16 1.036 6.690 -1.681 1.00 1.14 O ATOM 248 CB PHE B 16 -0.201 3.866 -2.919 1.00 1.24 C ATOM 249 CG PHE B 16 -1.026 4.887 -3.651 1.00 1.47 C ATOM 250 CD1 PHE B 16 -0.554 5.477 -4.813 1.00 1.58 C ATOM 251 CD2 PHE B 16 -2.276 5.254 -3.178 1.00 1.66 C ATOM 252 CE1 PHE B 16 -1.311 6.415 -5.487 1.00 1.82 C ATOM 253 CE2 PHE B 16 -3.038 6.191 -3.848 1.00 1.89 C ATOM 254 CZ PHE B 16 -2.556 6.772 -5.005 1.00 1.96 C ATOM 0 H PHE B 16 1.507 2.398 -1.845 1.00 0.88 H new ATOM 0 HA PHE B 16 1.693 4.786 -3.260 1.00 1.05 H new ATOM 0 HB2 PHE B 16 -0.016 3.021 -3.583 1.00 1.24 H new ATOM 0 HB3 PHE B 16 -0.777 3.487 -2.075 1.00 1.24 H new ATOM 0 HD1 PHE B 16 0.417 5.200 -5.196 1.00 1.58 H new ATOM 0 HD2 PHE B 16 -2.659 4.802 -2.275 1.00 1.66 H new ATOM 0 HE1 PHE B 16 -0.930 6.869 -6.390 1.00 1.82 H new ATOM 0 HE2 PHE B 16 -4.010 6.469 -3.468 1.00 1.89 H new ATOM 0 HZ PHE B 16 -3.151 7.504 -5.532 1.00 1.96 H new ATOM 264 N LEU B 17 0.651 5.113 -0.153 1.00 1.07 N ATOM 265 CA LEU B 17 0.467 6.067 0.920 1.00 1.16 C ATOM 266 C LEU B 17 1.785 6.765 1.265 1.00 1.06 C ATOM 267 O LEU B 17 1.789 7.952 1.588 1.00 1.15 O ATOM 268 CB LEU B 17 -0.090 5.370 2.155 1.00 1.25 C ATOM 269 CG LEU B 17 -1.452 4.712 1.960 1.00 1.39 C ATOM 270 CD1 LEU B 17 -1.676 3.653 3.022 1.00 1.44 C ATOM 271 CD2 LEU B 17 -2.561 5.752 1.998 1.00 1.62 C ATOM 0 H LEU B 17 0.555 4.137 0.126 1.00 1.07 H new ATOM 0 HA LEU B 17 -0.244 6.821 0.583 1.00 1.16 H new ATOM 0 HB2 LEU B 17 0.622 4.610 2.478 1.00 1.25 H new ATOM 0 HB3 LEU B 17 -0.167 6.098 2.962 1.00 1.25 H new ATOM 0 HG LEU B 17 -1.470 4.234 0.981 1.00 1.39 H new ATOM 0 HD11 LEU B 17 -2.651 3.189 2.874 1.00 1.44 H new ATOM 0 HD12 LEU B 17 -0.898 2.893 2.948 1.00 1.44 H new ATOM 0 HD13 LEU B 17 -1.640 4.114 4.009 1.00 1.44 H new ATOM 0 HD21 LEU B 17 -3.524 5.262 1.857 1.00 1.62 H new ATOM 0 HD22 LEU B 17 -2.550 6.260 2.962 1.00 1.62 H new ATOM 0 HD23 LEU B 17 -2.404 6.480 1.202 1.00 1.62 H new ATOM 283 N LEU B 18 2.916 6.049 1.177 1.00 0.92 N ATOM 284 CA LEU B 18 4.184 6.621 1.477 1.00 0.89 C ATOM 285 C LEU B 18 4.514 7.703 0.471 1.00 0.88 C ATOM 286 O LEU B 18 4.931 8.809 0.826 1.00 0.92 O ATOM 287 CB LEU B 18 5.180 5.465 1.460 1.00 0.84 C ATOM 288 CG LEU B 18 6.198 5.409 0.328 1.00 0.82 C ATOM 289 CD1 LEU B 18 7.209 6.530 0.450 1.00 0.91 C ATOM 290 CD2 LEU B 18 6.907 4.066 0.316 1.00 0.88 C ATOM 0 H LEU B 18 2.950 5.069 0.896 1.00 0.92 H new ATOM 0 HA LEU B 18 4.206 7.110 2.451 1.00 0.89 H new ATOM 0 HB2 LEU B 18 5.729 5.485 2.401 1.00 0.84 H new ATOM 0 HB3 LEU B 18 4.611 4.535 1.443 1.00 0.84 H new ATOM 0 HG LEU B 18 5.661 5.533 -0.612 1.00 0.82 H new ATOM 0 HD11 LEU B 18 7.924 6.466 -0.371 1.00 0.91 H new ATOM 0 HD12 LEU B 18 6.694 7.490 0.409 1.00 0.91 H new ATOM 0 HD13 LEU B 18 7.738 6.442 1.399 1.00 0.91 H new ATOM 0 HD21 LEU B 18 7.630 4.044 -0.499 1.00 0.88 H new ATOM 0 HD22 LEU B 18 7.424 3.919 1.264 1.00 0.88 H new ATOM 0 HD23 LEU B 18 6.176 3.270 0.174 1.00 0.88 H new ATOM 302 N LEU B 19 4.336 7.361 -0.787 1.00 0.86 N ATOM 303 CA LEU B 19 4.628 8.292 -1.860 1.00 0.90 C ATOM 304 C LEU B 19 3.685 9.485 -1.842 1.00 0.99 C ATOM 305 O LEU B 19 4.143 10.613 -1.877 1.00 1.01 O ATOM 306 CB LEU B 19 4.663 7.587 -3.219 1.00 0.98 C ATOM 307 CG LEU B 19 3.517 6.620 -3.505 1.00 1.04 C ATOM 308 CD1 LEU B 19 2.357 7.328 -4.168 1.00 1.22 C ATOM 309 CD2 LEU B 19 3.992 5.475 -4.367 1.00 1.09 C ATOM 0 H LEU B 19 3.992 6.451 -1.093 1.00 0.86 H new ATOM 0 HA LEU B 19 5.628 8.690 -1.690 1.00 0.90 H new ATOM 0 HB2 LEU B 19 4.673 8.348 -4.000 1.00 0.98 H new ATOM 0 HB3 LEU B 19 5.602 7.039 -3.297 1.00 0.98 H new ATOM 0 HG LEU B 19 3.171 6.222 -2.551 1.00 1.04 H new ATOM 0 HD11 LEU B 19 1.556 6.614 -4.359 1.00 1.22 H new ATOM 0 HD12 LEU B 19 1.990 8.118 -3.512 1.00 1.22 H new ATOM 0 HD13 LEU B 19 2.688 7.764 -5.111 1.00 1.22 H new ATOM 0 HD21 LEU B 19 3.161 4.796 -4.560 1.00 1.09 H new ATOM 0 HD22 LEU B 19 4.370 5.864 -5.312 1.00 1.09 H new ATOM 0 HD23 LEU B 19 4.788 4.937 -3.851 1.00 1.09 H new ATOM 321 N ILE B 20 2.383 9.260 -1.737 1.00 1.10 N ATOM 322 CA ILE B 20 1.448 10.382 -1.665 1.00 1.26 C ATOM 323 C ILE B 20 1.748 11.226 -0.427 1.00 1.25 C ATOM 324 O ILE B 20 1.452 12.419 -0.382 1.00 1.36 O ATOM 325 CB ILE B 20 -0.027 9.938 -1.632 1.00 1.43 C ATOM 326 CG1 ILE B 20 -0.360 9.183 -0.343 1.00 1.42 C ATOM 327 CG2 ILE B 20 -0.336 9.092 -2.846 1.00 1.48 C ATOM 328 CD1 ILE B 20 -1.822 8.810 -0.216 1.00 1.61 C ATOM 0 H ILE B 20 1.954 8.335 -1.700 1.00 1.10 H new ATOM 0 HA ILE B 20 1.589 10.967 -2.574 1.00 1.26 H new ATOM 0 HB ILE B 20 -0.652 10.831 -1.653 1.00 1.43 H new ATOM 0 HG12 ILE B 20 0.242 8.276 -0.298 1.00 1.42 H new ATOM 0 HG13 ILE B 20 -0.075 9.797 0.511 1.00 1.42 H new ATOM 0 HG21 ILE B 20 -1.380 8.781 -2.817 1.00 1.48 H new ATOM 0 HG22 ILE B 20 -0.156 9.673 -3.750 1.00 1.48 H new ATOM 0 HG23 ILE B 20 0.305 8.210 -2.848 1.00 1.48 H new ATOM 0 HD11 ILE B 20 -1.982 8.278 0.722 1.00 1.61 H new ATOM 0 HD12 ILE B 20 -2.431 9.714 -0.228 1.00 1.61 H new ATOM 0 HD13 ILE B 20 -2.108 8.169 -1.050 1.00 1.61 H new ATOM 340 N SER B 21 2.365 10.588 0.569 1.00 1.17 N ATOM 341 CA SER B 21 2.738 11.281 1.809 1.00 1.22 C ATOM 342 C SER B 21 3.903 12.234 1.588 1.00 1.13 C ATOM 343 O SER B 21 3.783 13.441 1.779 1.00 1.16 O ATOM 344 CB SER B 21 3.153 10.289 2.882 1.00 1.25 C ATOM 345 OG SER B 21 2.034 9.645 3.465 1.00 1.38 O ATOM 0 H SER B 21 2.617 9.600 0.545 1.00 1.17 H new ATOM 0 HA SER B 21 1.858 11.840 2.127 1.00 1.22 H new ATOM 0 HB2 SER B 21 3.817 9.541 2.448 1.00 1.25 H new ATOM 0 HB3 SER B 21 3.718 10.807 3.657 1.00 1.25 H new ATOM 0 HG SER B 21 1.790 8.863 2.927 1.00 1.38 H new ATOM 351 N LYS B 22 5.042 11.669 1.205 1.00 1.04 N ATOM 352 CA LYS B 22 6.243 12.440 0.970 1.00 0.99 C ATOM 353 C LYS B 22 6.111 13.308 -0.281 1.00 0.89 C ATOM 354 O LYS B 22 6.553 14.456 -0.306 1.00 0.89 O ATOM 355 CB LYS B 22 7.418 11.477 0.831 1.00 1.04 C ATOM 356 CG LYS B 22 8.555 11.752 1.800 1.00 1.18 C ATOM 357 CD LYS B 22 8.112 11.523 3.236 1.00 1.35 C ATOM 358 CE LYS B 22 9.244 11.767 4.224 1.00 1.57 C ATOM 359 NZ LYS B 22 9.713 13.180 4.203 1.00 1.63 N ATOM 0 H LYS B 22 5.152 10.667 1.051 1.00 1.04 H new ATOM 0 HA LYS B 22 6.408 13.112 1.812 1.00 0.99 H new ATOM 0 HB2 LYS B 22 7.061 10.459 0.984 1.00 1.04 H new ATOM 0 HB3 LYS B 22 7.801 11.531 -0.188 1.00 1.04 H new ATOM 0 HG2 LYS B 22 9.400 11.104 1.568 1.00 1.18 H new ATOM 0 HG3 LYS B 22 8.899 12.779 1.681 1.00 1.18 H new ATOM 0 HD2 LYS B 22 7.278 12.185 3.469 1.00 1.35 H new ATOM 0 HD3 LYS B 22 7.748 10.501 3.345 1.00 1.35 H new ATOM 0 HE2 LYS B 22 8.908 11.512 5.229 1.00 1.57 H new ATOM 0 HE3 LYS B 22 10.078 11.105 3.989 1.00 1.57 H new ATOM 0 HZ1 LYS B 22 10.360 13.343 5.001 1.00 1.63 H new ATOM 0 HZ2 LYS B 22 10.211 13.367 3.309 1.00 1.63 H new ATOM 0 HZ3 LYS B 22 8.896 13.818 4.284 1.00 1.63 H new