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 167:sc= -0.0331 (180deg=-0.313) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0545 USER MOD Single : B 8 SER OG : rot 97:sc= 1.31 USER MOD Single : B 14 THR OG1 : rot 57:sc= 1.2 USER MOD Single : B 21 SER OG : rot 99:sc= 1.25 USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N MET B 3 -0.657 -15.809 -0.506 1.00 0.73 N ATOM 41 CA MET B 3 -1.017 -14.415 -0.233 1.00 0.65 C ATOM 42 C MET B 3 0.023 -13.427 -0.788 1.00 0.62 C ATOM 43 O MET B 3 0.009 -12.245 -0.441 1.00 0.62 O ATOM 44 CB MET B 3 -1.169 -14.200 1.274 1.00 0.84 C ATOM 45 CG MET B 3 0.074 -14.580 2.063 1.00 1.03 C ATOM 46 SD MET B 3 -0.002 -14.068 3.792 1.00 1.39 S ATOM 47 CE MET B 3 -1.458 -14.948 4.353 1.00 1.65 C ATOM 0 HA MET B 3 -1.964 -14.221 -0.737 1.00 0.65 H new ATOM 0 HB2 MET B 3 -1.405 -13.153 1.463 1.00 0.84 H new ATOM 0 HB3 MET B 3 -2.014 -14.787 1.635 1.00 0.84 H new ATOM 0 HG2 MET B 3 0.211 -15.660 2.016 1.00 1.03 H new ATOM 0 HG3 MET B 3 0.948 -14.127 1.594 1.00 1.03 H new ATOM 0 HE1 MET B 3 -1.503 -14.920 5.442 1.00 1.65 H new ATOM 0 HE2 MET B 3 -2.350 -14.476 3.940 1.00 1.65 H new ATOM 0 HE3 MET B 3 -1.408 -15.984 4.019 1.00 1.65 H new ATOM 57 N THR B 4 0.916 -13.919 -1.648 1.00 0.68 N ATOM 58 CA THR B 4 1.965 -13.085 -2.253 1.00 0.76 C ATOM 59 C THR B 4 1.378 -11.885 -3.005 1.00 0.66 C ATOM 60 O THR B 4 1.915 -10.779 -2.949 1.00 0.70 O ATOM 61 CB THR B 4 2.870 -13.902 -3.209 1.00 0.92 C ATOM 62 OG1 THR B 4 3.835 -13.046 -3.831 1.00 1.05 O ATOM 63 CG2 THR B 4 2.055 -14.614 -4.281 1.00 0.92 C ATOM 0 H THR B 4 0.937 -14.895 -1.945 1.00 0.68 H new ATOM 0 HA THR B 4 2.573 -12.715 -1.427 1.00 0.76 H new ATOM 0 HB THR B 4 3.381 -14.657 -2.611 1.00 0.92 H new ATOM 0 HG1 THR B 4 4.402 -13.574 -4.431 1.00 1.05 H new ATOM 0 HG21 THR B 4 2.724 -15.177 -4.933 1.00 0.92 H new ATOM 0 HG22 THR B 4 1.350 -15.297 -3.808 1.00 0.92 H new ATOM 0 HG23 THR B 4 1.508 -13.878 -4.871 1.00 0.92 H new ATOM 71 N LEU B 5 0.259 -12.100 -3.693 1.00 0.58 N ATOM 72 CA LEU B 5 -0.403 -11.026 -4.431 1.00 0.57 C ATOM 73 C LEU B 5 -1.016 -10.006 -3.468 1.00 0.45 C ATOM 74 O LEU B 5 -0.936 -8.796 -3.686 1.00 0.46 O ATOM 75 CB LEU B 5 -1.493 -11.603 -5.340 1.00 0.62 C ATOM 76 CG LEU B 5 -1.007 -12.613 -6.381 1.00 0.79 C ATOM 77 CD1 LEU B 5 -2.183 -13.171 -7.167 1.00 0.89 C ATOM 78 CD2 LEU B 5 0.005 -11.973 -7.320 1.00 0.98 C ATOM 0 H LEU B 5 -0.207 -13.005 -3.755 1.00 0.58 H new ATOM 0 HA LEU B 5 0.344 -10.521 -5.044 1.00 0.57 H new ATOM 0 HB2 LEU B 5 -2.247 -12.083 -4.716 1.00 0.62 H new ATOM 0 HB3 LEU B 5 -1.985 -10.780 -5.858 1.00 0.62 H new ATOM 0 HG LEU B 5 -0.517 -13.435 -5.859 1.00 0.79 H new ATOM 0 HD11 LEU B 5 -1.821 -13.888 -7.904 1.00 0.89 H new ATOM 0 HD12 LEU B 5 -2.873 -13.668 -6.485 1.00 0.89 H new ATOM 0 HD13 LEU B 5 -2.699 -12.357 -7.676 1.00 0.89 H new ATOM 0 HD21 LEU B 5 0.338 -12.709 -8.052 1.00 0.98 H new ATOM 0 HD22 LEU B 5 -0.458 -11.132 -7.835 1.00 0.98 H new ATOM 0 HD23 LEU B 5 0.861 -11.620 -6.746 1.00 0.98 H new ATOM 90 N CYS B 6 -1.628 -10.508 -2.400 1.00 0.40 N ATOM 91 CA CYS B 6 -2.260 -9.654 -1.402 1.00 0.39 C ATOM 92 C CYS B 6 -1.257 -8.773 -0.682 1.00 0.41 C ATOM 93 O CYS B 6 -1.442 -7.567 -0.620 1.00 0.42 O ATOM 94 CB CYS B 6 -2.950 -10.479 -0.357 1.00 0.47 C ATOM 95 SG CYS B 6 -4.005 -11.798 -1.004 1.00 0.54 S ATOM 0 H CYS B 6 -1.699 -11.506 -2.204 1.00 0.40 H new ATOM 0 HA CYS B 6 -2.971 -9.033 -1.947 1.00 0.39 H new ATOM 0 HB2 CYS B 6 -2.195 -10.923 0.292 1.00 0.47 H new ATOM 0 HB3 CYS B 6 -3.557 -9.820 0.264 1.00 0.47 H new ATOM 0 HG CYS B 6 -4.547 -12.445 -0.015 1.00 0.54 H new ATOM 101 N ILE B 7 -0.194 -9.371 -0.130 1.00 0.49 N ATOM 102 CA ILE B 7 0.824 -8.590 0.575 1.00 0.58 C ATOM 103 C ILE B 7 1.394 -7.558 -0.374 1.00 0.56 C ATOM 104 O ILE B 7 1.627 -6.417 0.013 1.00 0.57 O ATOM 105 CB ILE B 7 1.946 -9.475 1.182 1.00 0.73 C ATOM 106 CG1 ILE B 7 2.963 -8.618 1.940 1.00 0.86 C ATOM 107 CG2 ILE B 7 2.647 -10.296 0.110 1.00 0.78 C ATOM 108 CD1 ILE B 7 2.385 -7.911 3.149 1.00 0.92 C ATOM 0 H ILE B 7 -0.020 -10.376 -0.158 1.00 0.49 H new ATOM 0 HA ILE B 7 0.348 -8.093 1.421 1.00 0.58 H new ATOM 0 HB ILE B 7 1.476 -10.164 1.883 1.00 0.73 H new ATOM 0 HG12 ILE B 7 3.790 -9.251 2.262 1.00 0.86 H new ATOM 0 HG13 ILE B 7 3.377 -7.874 1.259 1.00 0.86 H new ATOM 0 HG21 ILE B 7 3.427 -10.904 0.569 1.00 0.78 H new ATOM 0 HG22 ILE B 7 1.923 -10.945 -0.382 1.00 0.78 H new ATOM 0 HG23 ILE B 7 3.094 -9.628 -0.626 1.00 0.78 H new ATOM 0 HD11 ILE B 7 3.165 -7.324 3.634 1.00 0.92 H new ATOM 0 HD12 ILE B 7 1.577 -7.251 2.833 1.00 0.92 H new ATOM 0 HD13 ILE B 7 1.997 -8.649 3.851 1.00 0.92 H new ATOM 120 N SER B 8 1.533 -7.944 -1.640 1.00 0.57 N ATOM 121 CA SER B 8 1.990 -7.023 -2.664 1.00 0.62 C ATOM 122 C SER B 8 0.996 -5.872 -2.786 1.00 0.52 C ATOM 123 O SER B 8 1.363 -4.757 -3.133 1.00 0.56 O ATOM 124 CB SER B 8 2.150 -7.726 -4.014 1.00 0.72 C ATOM 125 OG SER B 8 3.163 -8.717 -3.961 1.00 0.85 O ATOM 0 H SER B 8 1.335 -8.887 -1.976 1.00 0.57 H new ATOM 0 HA SER B 8 2.967 -6.638 -2.373 1.00 0.62 H new ATOM 0 HB2 SER B 8 1.204 -8.185 -4.302 1.00 0.72 H new ATOM 0 HB3 SER B 8 2.396 -6.992 -4.782 1.00 0.72 H new ATOM 0 HG SER B 8 2.755 -9.594 -3.804 1.00 0.85 H new ATOM 131 N VAL B 9 -0.273 -6.129 -2.468 1.00 0.44 N ATOM 132 CA VAL B 9 -1.268 -5.086 -2.531 1.00 0.43 C ATOM 133 C VAL B 9 -1.337 -4.305 -1.226 1.00 0.39 C ATOM 134 O VAL B 9 -1.562 -3.098 -1.236 1.00 0.42 O ATOM 135 CB VAL B 9 -2.634 -5.680 -2.917 1.00 0.49 C ATOM 136 CG1 VAL B 9 -3.777 -4.939 -2.260 1.00 0.59 C ATOM 137 CG2 VAL B 9 -2.799 -5.690 -4.429 1.00 0.70 C ATOM 0 H VAL B 9 -0.622 -7.040 -2.170 1.00 0.44 H new ATOM 0 HA VAL B 9 -0.978 -4.376 -3.305 1.00 0.43 H new ATOM 0 HB VAL B 9 -2.662 -6.707 -2.552 1.00 0.49 H new ATOM 0 HG11 VAL B 9 -4.723 -5.390 -2.559 1.00 0.59 H new ATOM 0 HG12 VAL B 9 -3.674 -4.997 -1.176 1.00 0.59 H new ATOM 0 HG13 VAL B 9 -3.759 -3.894 -2.570 1.00 0.59 H new ATOM 0 HG21 VAL B 9 -3.770 -6.113 -4.686 1.00 0.70 H new ATOM 0 HG22 VAL B 9 -2.735 -4.670 -4.809 1.00 0.70 H new ATOM 0 HG23 VAL B 9 -2.010 -6.294 -4.877 1.00 0.70 H new ATOM 147 N LEU B 10 -1.083 -4.975 -0.113 1.00 0.40 N ATOM 148 CA LEU B 10 -1.075 -4.303 1.180 1.00 0.47 C ATOM 149 C LEU B 10 0.065 -3.315 1.172 1.00 0.46 C ATOM 150 O LEU B 10 -0.013 -2.213 1.724 1.00 0.48 O ATOM 151 CB LEU B 10 -0.882 -5.300 2.323 1.00 0.60 C ATOM 152 CG LEU B 10 -1.675 -6.592 2.187 1.00 0.62 C ATOM 153 CD1 LEU B 10 -1.364 -7.537 3.336 1.00 0.78 C ATOM 154 CD2 LEU B 10 -3.170 -6.308 2.119 1.00 0.68 C ATOM 0 H LEU B 10 -0.881 -5.974 -0.076 1.00 0.40 H new ATOM 0 HA LEU B 10 -2.031 -3.803 1.338 1.00 0.47 H new ATOM 0 HB2 LEU B 10 0.177 -5.547 2.395 1.00 0.60 H new ATOM 0 HB3 LEU B 10 -1.161 -4.816 3.259 1.00 0.60 H new ATOM 0 HG LEU B 10 -1.377 -7.073 1.255 1.00 0.62 H new ATOM 0 HD11 LEU B 10 -1.941 -8.454 3.219 1.00 0.78 H new ATOM 0 HD12 LEU B 10 -0.300 -7.775 3.334 1.00 0.78 H new ATOM 0 HD13 LEU B 10 -1.627 -7.060 4.280 1.00 0.78 H new ATOM 0 HD21 LEU B 10 -3.715 -7.247 2.022 1.00 0.68 H new ATOM 0 HD22 LEU B 10 -3.485 -5.798 3.029 1.00 0.68 H new ATOM 0 HD23 LEU B 10 -3.381 -5.675 1.257 1.00 0.68 H new ATOM 166 N LEU B 11 1.121 -3.713 0.481 1.00 0.48 N ATOM 167 CA LEU B 11 2.274 -2.852 0.351 1.00 0.54 C ATOM 168 C LEU B 11 2.063 -1.861 -0.768 1.00 0.49 C ATOM 169 O LEU B 11 2.487 -0.730 -0.652 1.00 0.51 O ATOM 170 CB LEU B 11 3.581 -3.606 0.176 1.00 0.67 C ATOM 171 CG LEU B 11 3.663 -4.601 -0.983 1.00 0.70 C ATOM 172 CD1 LEU B 11 4.126 -3.910 -2.259 1.00 0.75 C ATOM 173 CD2 LEU B 11 4.610 -5.740 -0.630 1.00 0.83 C ATOM 0 H LEU B 11 1.199 -4.614 0.010 1.00 0.48 H new ATOM 0 HA LEU B 11 2.369 -2.315 1.295 1.00 0.54 H new ATOM 0 HB2 LEU B 11 4.379 -2.874 0.050 1.00 0.67 H new ATOM 0 HB3 LEU B 11 3.786 -4.146 1.100 1.00 0.67 H new ATOM 0 HG LEU B 11 2.667 -5.008 -1.156 1.00 0.70 H new ATOM 0 HD11 LEU B 11 4.177 -4.638 -3.069 1.00 0.75 H new ATOM 0 HD12 LEU B 11 3.421 -3.122 -2.523 1.00 0.75 H new ATOM 0 HD13 LEU B 11 5.113 -3.475 -2.100 1.00 0.75 H new ATOM 0 HD21 LEU B 11 4.661 -6.442 -1.462 1.00 0.83 H new ATOM 0 HD22 LEU B 11 5.604 -5.339 -0.433 1.00 0.83 H new ATOM 0 HD23 LEU B 11 4.244 -6.255 0.258 1.00 0.83 H new ATOM 185 N ALA B 12 1.375 -2.260 -1.842 1.00 0.47 N ATOM 186 CA ALA B 12 1.102 -1.313 -2.913 1.00 0.52 C ATOM 187 C ALA B 12 0.301 -0.172 -2.320 1.00 0.46 C ATOM 188 O ALA B 12 0.555 0.994 -2.604 1.00 0.50 O ATOM 189 CB ALA B 12 0.359 -1.966 -4.068 1.00 0.61 C ATOM 0 H ALA B 12 1.010 -3.201 -1.987 1.00 0.47 H new ATOM 0 HA ALA B 12 2.040 -0.944 -3.329 1.00 0.52 H new ATOM 0 HB1 ALA B 12 0.174 -1.226 -4.847 1.00 0.61 H new ATOM 0 HB2 ALA B 12 0.961 -2.778 -4.475 1.00 0.61 H new ATOM 0 HB3 ALA B 12 -0.592 -2.362 -3.711 1.00 0.61 H new ATOM 195 N LEU B 13 -0.621 -0.524 -1.427 1.00 0.41 N ATOM 196 CA LEU B 13 -1.402 0.478 -0.731 1.00 0.43 C ATOM 197 C LEU B 13 -0.481 1.299 0.172 1.00 0.39 C ATOM 198 O LEU B 13 -0.471 2.530 0.115 1.00 0.41 O ATOM 199 CB LEU B 13 -2.493 -0.192 0.095 1.00 0.50 C ATOM 200 CG LEU B 13 -3.535 -0.952 -0.720 1.00 0.58 C ATOM 201 CD1 LEU B 13 -4.260 -1.950 0.161 1.00 0.65 C ATOM 202 CD2 LEU B 13 -4.521 0.011 -1.362 1.00 0.74 C ATOM 0 H LEU B 13 -0.839 -1.488 -1.175 1.00 0.41 H new ATOM 0 HA LEU B 13 -1.875 1.139 -1.457 1.00 0.43 H new ATOM 0 HB2 LEU B 13 -2.026 -0.883 0.796 1.00 0.50 H new ATOM 0 HB3 LEU B 13 -3.000 0.569 0.688 1.00 0.50 H new ATOM 0 HG LEU B 13 -3.025 -1.495 -1.516 1.00 0.58 H new ATOM 0 HD11 LEU B 13 -5.001 -2.487 -0.431 1.00 0.65 H new ATOM 0 HD12 LEU B 13 -3.543 -2.659 0.574 1.00 0.65 H new ATOM 0 HD13 LEU B 13 -4.758 -1.423 0.975 1.00 0.65 H new ATOM 0 HD21 LEU B 13 -5.256 -0.551 -1.939 1.00 0.74 H new ATOM 0 HD22 LEU B 13 -5.029 0.583 -0.586 1.00 0.74 H new ATOM 0 HD23 LEU B 13 -3.986 0.693 -2.023 1.00 0.74 H new ATOM 214 N THR B 14 0.320 0.599 0.980 1.00 0.40 N ATOM 215 CA THR B 14 1.265 1.231 1.877 1.00 0.45 C ATOM 216 C THR B 14 2.241 2.148 1.131 1.00 0.43 C ATOM 217 O THR B 14 2.364 3.331 1.461 1.00 0.42 O ATOM 218 CB THR B 14 2.058 0.164 2.639 1.00 0.57 C ATOM 219 OG1 THR B 14 1.175 -0.664 3.408 1.00 0.64 O ATOM 220 CG2 THR B 14 3.056 0.817 3.548 1.00 0.70 C ATOM 0 H THR B 14 0.324 -0.420 1.024 1.00 0.40 H new ATOM 0 HA THR B 14 0.691 1.842 2.573 1.00 0.45 H new ATOM 0 HB THR B 14 2.583 -0.459 1.915 1.00 0.57 H new ATOM 0 HG1 THR B 14 0.511 -1.073 2.815 1.00 0.64 H new ATOM 0 HG21 THR B 14 3.615 0.051 4.085 1.00 0.70 H new ATOM 0 HG22 THR B 14 3.745 1.422 2.958 1.00 0.70 H new ATOM 0 HG23 THR B 14 2.535 1.454 4.263 1.00 0.70 H new ATOM 228 N VAL B 15 2.931 1.619 0.114 1.00 0.47 N ATOM 229 CA VAL B 15 3.852 2.415 -0.648 1.00 0.54 C ATOM 230 C VAL B 15 3.148 3.609 -1.278 1.00 0.49 C ATOM 231 O VAL B 15 3.637 4.734 -1.194 1.00 0.52 O ATOM 232 CB VAL B 15 4.513 1.605 -1.749 1.00 0.66 C ATOM 233 CG1 VAL B 15 5.347 2.541 -2.563 1.00 0.75 C ATOM 234 CG2 VAL B 15 5.352 0.479 -1.172 1.00 0.75 C ATOM 0 H VAL B 15 2.858 0.647 -0.186 1.00 0.47 H new ATOM 0 HA VAL B 15 4.616 2.762 0.048 1.00 0.54 H new ATOM 0 HB VAL B 15 3.756 1.136 -2.378 1.00 0.66 H new ATOM 0 HG11 VAL B 15 5.837 1.988 -3.365 1.00 0.75 H new ATOM 0 HG12 VAL B 15 4.711 3.316 -2.992 1.00 0.75 H new ATOM 0 HG13 VAL B 15 6.102 3.003 -1.927 1.00 0.75 H new ATOM 0 HG21 VAL B 15 5.813 -0.084 -1.984 1.00 0.75 H new ATOM 0 HG22 VAL B 15 6.130 0.896 -0.532 1.00 0.75 H new ATOM 0 HG23 VAL B 15 4.716 -0.185 -0.586 1.00 0.75 H new ATOM 244 N PHE B 16 1.987 3.367 -1.883 1.00 0.47 N ATOM 245 CA PHE B 16 1.220 4.461 -2.481 1.00 0.51 C ATOM 246 C PHE B 16 0.987 5.544 -1.434 1.00 0.44 C ATOM 247 O PHE B 16 1.110 6.730 -1.705 1.00 0.49 O ATOM 248 CB PHE B 16 -0.114 3.971 -3.050 1.00 0.58 C ATOM 249 CG PHE B 16 -0.036 3.523 -4.486 1.00 0.71 C ATOM 250 CD1 PHE B 16 1.101 2.903 -4.979 1.00 0.75 C ATOM 251 CD2 PHE B 16 -1.106 3.731 -5.342 1.00 0.90 C ATOM 252 CE1 PHE B 16 1.168 2.496 -6.298 1.00 0.91 C ATOM 253 CE2 PHE B 16 -1.043 3.327 -6.662 1.00 1.07 C ATOM 254 CZ PHE B 16 0.095 2.709 -7.141 1.00 1.04 C ATOM 0 H PHE B 16 1.562 2.444 -1.972 1.00 0.47 H new ATOM 0 HA PHE B 16 1.794 4.871 -3.312 1.00 0.51 H new ATOM 0 HB2 PHE B 16 -0.476 3.143 -2.440 1.00 0.58 H new ATOM 0 HB3 PHE B 16 -0.849 4.772 -2.969 1.00 0.58 H new ATOM 0 HD1 PHE B 16 1.944 2.736 -4.325 1.00 0.75 H new ATOM 0 HD2 PHE B 16 -1.999 4.214 -4.973 1.00 0.90 H new ATOM 0 HE1 PHE B 16 2.059 2.012 -6.669 1.00 0.91 H new ATOM 0 HE2 PHE B 16 -1.884 3.495 -7.319 1.00 1.07 H new ATOM 0 HZ PHE B 16 0.146 2.393 -8.172 1.00 1.04 H new ATOM 264 N LEU B 17 0.706 5.123 -0.215 1.00 0.36 N ATOM 265 CA LEU B 17 0.519 6.062 0.870 1.00 0.36 C ATOM 266 C LEU B 17 1.826 6.785 1.200 1.00 0.34 C ATOM 267 O LEU B 17 1.810 7.971 1.532 1.00 0.35 O ATOM 268 CB LEU B 17 -0.004 5.344 2.110 1.00 0.44 C ATOM 269 CG LEU B 17 -1.377 4.699 1.948 1.00 0.53 C ATOM 270 CD1 LEU B 17 -1.568 3.615 2.989 1.00 0.65 C ATOM 271 CD2 LEU B 17 -2.476 5.745 2.058 1.00 0.66 C ATOM 0 H LEU B 17 0.603 4.142 0.046 1.00 0.36 H new ATOM 0 HA LEU B 17 -0.214 6.802 0.551 1.00 0.36 H new ATOM 0 HB2 LEU B 17 0.712 4.573 2.395 1.00 0.44 H new ATOM 0 HB3 LEU B 17 -0.049 6.057 2.933 1.00 0.44 H new ATOM 0 HG LEU B 17 -1.436 4.247 0.958 1.00 0.53 H new ATOM 0 HD11 LEU B 17 -2.551 3.161 2.865 1.00 0.65 H new ATOM 0 HD12 LEU B 17 -0.798 2.853 2.866 1.00 0.65 H new ATOM 0 HD13 LEU B 17 -1.492 4.050 3.986 1.00 0.65 H new ATOM 0 HD21 LEU B 17 -3.448 5.266 1.940 1.00 0.66 H new ATOM 0 HD22 LEU B 17 -2.425 6.225 3.035 1.00 0.66 H new ATOM 0 HD23 LEU B 17 -2.344 6.495 1.278 1.00 0.66 H new ATOM 283 N LEU B 18 2.970 6.096 1.089 1.00 0.37 N ATOM 284 CA LEU B 18 4.227 6.699 1.375 1.00 0.45 C ATOM 285 C LEU B 18 4.499 7.828 0.399 1.00 0.45 C ATOM 286 O LEU B 18 4.857 8.940 0.787 1.00 0.47 O ATOM 287 CB LEU B 18 5.255 5.576 1.304 1.00 0.57 C ATOM 288 CG LEU B 18 6.226 5.561 0.131 1.00 0.68 C ATOM 289 CD1 LEU B 18 7.221 6.696 0.240 1.00 0.77 C ATOM 290 CD2 LEU B 18 6.953 4.228 0.064 1.00 0.80 C ATOM 0 H LEU B 18 3.024 5.119 0.800 1.00 0.37 H new ATOM 0 HA LEU B 18 4.260 7.160 2.362 1.00 0.45 H new ATOM 0 HB2 LEU B 18 5.842 5.604 2.222 1.00 0.57 H new ATOM 0 HB3 LEU B 18 4.714 4.630 1.300 1.00 0.57 H new ATOM 0 HG LEU B 18 5.653 5.696 -0.787 1.00 0.68 H new ATOM 0 HD11 LEU B 18 7.904 6.664 -0.609 1.00 0.77 H new ATOM 0 HD12 LEU B 18 6.689 7.647 0.242 1.00 0.77 H new ATOM 0 HD13 LEU B 18 7.788 6.595 1.165 1.00 0.77 H new ATOM 0 HD21 LEU B 18 7.644 4.232 -0.779 1.00 0.80 H new ATOM 0 HD22 LEU B 18 7.509 4.070 0.988 1.00 0.80 H new ATOM 0 HD23 LEU B 18 6.228 3.424 -0.065 1.00 0.80 H new ATOM 302 N LEU B 19 4.333 7.519 -0.869 1.00 0.49 N ATOM 303 CA LEU B 19 4.573 8.496 -1.923 1.00 0.58 C ATOM 304 C LEU B 19 3.577 9.647 -1.885 1.00 0.54 C ATOM 305 O LEU B 19 3.973 10.800 -1.976 1.00 0.59 O ATOM 306 CB LEU B 19 4.616 7.821 -3.295 1.00 0.69 C ATOM 307 CG LEU B 19 3.524 6.790 -3.561 1.00 0.66 C ATOM 308 CD1 LEU B 19 2.328 7.420 -4.240 1.00 0.72 C ATOM 309 CD2 LEU B 19 4.066 5.655 -4.396 1.00 0.79 C ATOM 0 H LEU B 19 4.033 6.602 -1.200 1.00 0.49 H new ATOM 0 HA LEU B 19 5.553 8.937 -1.739 1.00 0.58 H new ATOM 0 HB2 LEU B 19 4.555 8.594 -4.061 1.00 0.69 H new ATOM 0 HB3 LEU B 19 5.585 7.335 -3.410 1.00 0.69 H new ATOM 0 HG LEU B 19 3.194 6.395 -2.600 1.00 0.66 H new ATOM 0 HD11 LEU B 19 1.567 6.660 -4.416 1.00 0.72 H new ATOM 0 HD12 LEU B 19 1.918 8.203 -3.602 1.00 0.72 H new ATOM 0 HD13 LEU B 19 2.636 7.852 -5.192 1.00 0.72 H new ATOM 0 HD21 LEU B 19 3.275 4.927 -4.578 1.00 0.79 H new ATOM 0 HD22 LEU B 19 4.427 6.044 -5.348 1.00 0.79 H new ATOM 0 HD23 LEU B 19 4.888 5.173 -3.866 1.00 0.79 H new ATOM 321 N ILE B 20 2.297 9.358 -1.716 1.00 0.49 N ATOM 322 CA ILE B 20 1.306 10.428 -1.630 1.00 0.53 C ATOM 323 C ILE B 20 1.550 11.268 -0.381 1.00 0.46 C ATOM 324 O ILE B 20 1.125 12.418 -0.297 1.00 0.52 O ATOM 325 CB ILE B 20 -0.142 9.909 -1.607 1.00 0.58 C ATOM 326 CG1 ILE B 20 -0.436 9.141 -0.316 1.00 0.51 C ATOM 327 CG2 ILE B 20 -0.396 9.044 -2.817 1.00 0.68 C ATOM 328 CD1 ILE B 20 -1.883 8.722 -0.174 1.00 0.66 C ATOM 0 H ILE B 20 1.921 8.413 -1.637 1.00 0.49 H new ATOM 0 HA ILE B 20 1.426 11.031 -2.530 1.00 0.53 H new ATOM 0 HB ILE B 20 -0.816 10.765 -1.638 1.00 0.58 H new ATOM 0 HG12 ILE B 20 0.195 8.253 -0.280 1.00 0.51 H new ATOM 0 HG13 ILE B 20 -0.161 9.762 0.537 1.00 0.51 H new ATOM 0 HG21 ILE B 20 -1.423 8.680 -2.795 1.00 0.68 H new ATOM 0 HG22 ILE B 20 -0.238 9.630 -3.723 1.00 0.68 H new ATOM 0 HG23 ILE B 20 0.290 8.197 -2.809 1.00 0.68 H new ATOM 0 HD11 ILE B 20 -2.015 8.183 0.764 1.00 0.66 H new ATOM 0 HD12 ILE B 20 -2.520 9.607 -0.177 1.00 0.66 H new ATOM 0 HD13 ILE B 20 -2.158 8.074 -1.006 1.00 0.66 H new ATOM 340 N SER B 21 2.242 10.677 0.593 1.00 0.39 N ATOM 341 CA SER B 21 2.545 11.390 1.842 1.00 0.40 C ATOM 342 C SER B 21 3.829 12.205 1.739 1.00 0.44 C ATOM 343 O SER B 21 3.843 13.406 2.004 1.00 0.48 O ATOM 344 CB SER B 21 2.697 10.420 3.007 1.00 0.45 C ATOM 345 OG SER B 21 1.478 9.765 3.302 1.00 0.49 O ATOM 0 H SER B 21 2.600 9.723 0.548 1.00 0.39 H new ATOM 0 HA SER B 21 1.704 12.061 2.017 1.00 0.40 H new ATOM 0 HB2 SER B 21 3.460 9.679 2.767 1.00 0.45 H new ATOM 0 HB3 SER B 21 3.043 10.960 3.888 1.00 0.45 H new ATOM 0 HG SER B 21 1.478 8.874 2.893 1.00 0.49 H new ATOM 351 N LYS B 22 4.918 11.533 1.381 1.00 0.49 N ATOM 352 CA LYS B 22 6.217 12.163 1.269 1.00 0.60 C ATOM 353 C LYS B 22 6.395 12.895 -0.062 1.00 0.63 C ATOM 354 O LYS B 22 7.376 13.613 -0.232 1.00 0.75 O ATOM 355 CB LYS B 22 7.289 11.091 1.415 1.00 0.70 C ATOM 356 CG LYS B 22 8.206 11.296 2.610 1.00 0.86 C ATOM 357 CD LYS B 22 7.419 11.235 3.910 1.00 0.93 C ATOM 358 CE LYS B 22 8.301 11.478 5.126 1.00 1.20 C ATOM 359 NZ LYS B 22 7.515 11.460 6.390 1.00 1.35 N ATOM 0 H LYS B 22 4.919 10.537 1.162 1.00 0.49 H new ATOM 0 HA LYS B 22 6.304 12.910 2.058 1.00 0.60 H new ATOM 0 HB2 LYS B 22 6.806 10.118 1.503 1.00 0.70 H new ATOM 0 HB3 LYS B 22 7.891 11.067 0.507 1.00 0.70 H new ATOM 0 HG2 LYS B 22 8.983 10.531 2.614 1.00 0.86 H new ATOM 0 HG3 LYS B 22 8.708 12.260 2.528 1.00 0.86 H new ATOM 0 HD2 LYS B 22 6.623 11.979 3.886 1.00 0.93 H new ATOM 0 HD3 LYS B 22 6.941 10.259 3.998 1.00 0.93 H new ATOM 0 HE2 LYS B 22 9.078 10.715 5.170 1.00 1.20 H new ATOM 0 HE3 LYS B 22 8.804 12.440 5.024 1.00 1.20 H new ATOM 0 HZ1 LYS B 22 8.150 11.629 7.196 1.00 1.35 H new ATOM 0 HZ2 LYS B 22 6.790 12.205 6.358 1.00 1.35 H new ATOM 0 HZ3 LYS B 22 7.055 10.534 6.500 1.00 1.35 H new