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 170:sc= -0.0102 (180deg=-0.218) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0507 USER MOD Single : B 8 SER OG : rot 68:sc= 1.25 USER MOD Single : B 14 THR OG1 : rot 99:sc= 1.19 USER MOD Single : B 21 SER OG : rot 53:sc= 1.21 USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N MET B 3 -0.666 -15.879 -0.460 1.00 0.69 N ATOM 41 CA MET B 3 -1.147 -14.499 -0.323 1.00 0.69 C ATOM 42 C MET B 3 -0.104 -13.485 -0.815 1.00 0.58 C ATOM 43 O MET B 3 -0.152 -12.306 -0.458 1.00 0.56 O ATOM 44 CB MET B 3 -1.479 -14.206 1.138 1.00 0.77 C ATOM 45 CG MET B 3 -0.313 -14.471 2.073 1.00 0.76 C ATOM 46 SD MET B 3 -0.572 -13.802 3.727 1.00 1.00 S ATOM 47 CE MET B 3 -2.064 -14.661 4.218 1.00 1.20 C ATOM 0 HA MET B 3 -2.041 -14.399 -0.938 1.00 0.69 H new ATOM 0 HB2 MET B 3 -1.786 -13.164 1.234 1.00 0.77 H new ATOM 0 HB3 MET B 3 -2.328 -14.818 1.442 1.00 0.77 H new ATOM 0 HG2 MET B 3 -0.148 -15.546 2.143 1.00 0.76 H new ATOM 0 HG3 MET B 3 0.592 -14.036 1.649 1.00 0.76 H new ATOM 0 HE1 MET B 3 -2.251 -14.489 5.278 1.00 1.20 H new ATOM 0 HE2 MET B 3 -2.907 -14.288 3.636 1.00 1.20 H new ATOM 0 HE3 MET B 3 -1.944 -15.730 4.039 1.00 1.20 H new ATOM 57 N THR B 4 0.843 -13.961 -1.619 1.00 0.60 N ATOM 58 CA THR B 4 1.920 -13.117 -2.152 1.00 0.58 C ATOM 59 C THR B 4 1.382 -11.923 -2.954 1.00 0.53 C ATOM 60 O THR B 4 1.948 -10.829 -2.915 1.00 0.50 O ATOM 61 CB THR B 4 2.910 -13.945 -3.010 1.00 0.72 C ATOM 62 OG1 THR B 4 4.128 -13.217 -3.189 1.00 0.84 O ATOM 63 CG2 THR B 4 2.321 -14.317 -4.367 1.00 0.85 C ATOM 0 H THR B 4 0.890 -14.934 -1.920 1.00 0.60 H new ATOM 0 HA THR B 4 2.457 -12.717 -1.292 1.00 0.58 H new ATOM 0 HB THR B 4 3.111 -14.873 -2.475 1.00 0.72 H new ATOM 0 HG1 THR B 4 4.749 -13.747 -3.731 1.00 0.84 H new ATOM 0 HG21 THR B 4 3.050 -14.896 -4.934 1.00 0.85 H new ATOM 0 HG22 THR B 4 1.419 -14.911 -4.222 1.00 0.85 H new ATOM 0 HG23 THR B 4 2.073 -13.409 -4.917 1.00 0.85 H new ATOM 71 N LEU B 5 0.274 -12.123 -3.661 1.00 0.59 N ATOM 72 CA LEU B 5 -0.336 -11.046 -4.437 1.00 0.61 C ATOM 73 C LEU B 5 -0.974 -10.011 -3.506 1.00 0.51 C ATOM 74 O LEU B 5 -0.894 -8.803 -3.738 1.00 0.51 O ATOM 75 CB LEU B 5 -1.388 -11.610 -5.397 1.00 0.76 C ATOM 76 CG LEU B 5 -0.858 -12.593 -6.444 1.00 0.91 C ATOM 77 CD1 LEU B 5 -2.002 -13.143 -7.281 1.00 1.08 C ATOM 78 CD2 LEU B 5 0.179 -11.923 -7.333 1.00 1.03 C ATOM 0 H LEU B 5 -0.218 -13.015 -3.713 1.00 0.59 H new ATOM 0 HA LEU B 5 0.444 -10.557 -5.020 1.00 0.61 H new ATOM 0 HB2 LEU B 5 -2.160 -12.110 -4.811 1.00 0.76 H new ATOM 0 HB3 LEU B 5 -1.868 -10.779 -5.913 1.00 0.76 H new ATOM 0 HG LEU B 5 -0.378 -13.423 -5.925 1.00 0.91 H new ATOM 0 HD11 LEU B 5 -1.609 -13.840 -8.021 1.00 1.08 H new ATOM 0 HD12 LEU B 5 -2.710 -13.661 -6.634 1.00 1.08 H new ATOM 0 HD13 LEU B 5 -2.508 -12.322 -7.789 1.00 1.08 H new ATOM 0 HD21 LEU B 5 0.543 -12.639 -8.070 1.00 1.03 H new ATOM 0 HD22 LEU B 5 -0.274 -11.074 -7.845 1.00 1.03 H new ATOM 0 HD23 LEU B 5 1.012 -11.576 -6.722 1.00 1.03 H new ATOM 90 N CYS B 6 -1.607 -10.500 -2.443 1.00 0.49 N ATOM 91 CA CYS B 6 -2.259 -9.635 -1.470 1.00 0.44 C ATOM 92 C CYS B 6 -1.264 -8.762 -0.731 1.00 0.35 C ATOM 93 O CYS B 6 -1.437 -7.558 -0.676 1.00 0.35 O ATOM 94 CB CYS B 6 -2.991 -10.447 -0.444 1.00 0.48 C ATOM 95 SG CYS B 6 -4.044 -11.755 -1.119 1.00 0.67 S ATOM 0 H CYS B 6 -1.681 -11.496 -2.235 1.00 0.49 H new ATOM 0 HA CYS B 6 -2.949 -9.008 -2.034 1.00 0.44 H new ATOM 0 HB2 CYS B 6 -2.262 -10.898 0.229 1.00 0.48 H new ATOM 0 HB3 CYS B 6 -3.607 -9.778 0.156 1.00 0.48 H new ATOM 0 HG CYS B 6 -4.624 -12.391 -0.145 1.00 0.67 H new ATOM 101 N ILE B 7 -0.219 -9.371 -0.160 1.00 0.32 N ATOM 102 CA ILE B 7 0.800 -8.602 0.563 1.00 0.28 C ATOM 103 C ILE B 7 1.379 -7.560 -0.374 1.00 0.27 C ATOM 104 O ILE B 7 1.600 -6.419 0.022 1.00 0.29 O ATOM 105 CB ILE B 7 1.915 -9.505 1.161 1.00 0.35 C ATOM 106 CG1 ILE B 7 2.964 -8.675 1.906 1.00 0.42 C ATOM 107 CG2 ILE B 7 2.583 -10.352 0.090 1.00 0.42 C ATOM 108 CD1 ILE B 7 2.709 -8.565 3.398 1.00 1.19 C ATOM 0 H ILE B 7 -0.057 -10.378 -0.183 1.00 0.32 H new ATOM 0 HA ILE B 7 0.326 -8.112 1.414 1.00 0.28 H new ATOM 0 HB ILE B 7 1.433 -10.174 1.874 1.00 0.35 H new ATOM 0 HG12 ILE B 7 3.946 -9.119 1.746 1.00 0.42 H new ATOM 0 HG13 ILE B 7 2.994 -7.674 1.477 1.00 0.42 H new ATOM 0 HG21 ILE B 7 3.357 -10.970 0.545 1.00 0.42 H new ATOM 0 HG22 ILE B 7 1.839 -10.992 -0.384 1.00 0.42 H new ATOM 0 HG23 ILE B 7 3.033 -9.702 -0.660 1.00 0.42 H new ATOM 0 HD11 ILE B 7 3.493 -7.963 3.858 1.00 1.19 H new ATOM 0 HD12 ILE B 7 1.742 -8.092 3.568 1.00 1.19 H new ATOM 0 HD13 ILE B 7 2.709 -9.561 3.842 1.00 1.19 H new ATOM 120 N SER B 8 1.534 -7.939 -1.642 1.00 0.30 N ATOM 121 CA SER B 8 2.002 -7.016 -2.663 1.00 0.33 C ATOM 122 C SER B 8 1.012 -5.860 -2.795 1.00 0.33 C ATOM 123 O SER B 8 1.389 -4.742 -3.128 1.00 0.34 O ATOM 124 CB SER B 8 2.166 -7.718 -4.012 1.00 0.42 C ATOM 125 OG SER B 8 3.163 -8.723 -3.951 1.00 0.48 O ATOM 0 H SER B 8 1.341 -8.881 -1.982 1.00 0.30 H new ATOM 0 HA SER B 8 2.978 -6.635 -2.362 1.00 0.33 H new ATOM 0 HB2 SER B 8 1.217 -8.162 -4.311 1.00 0.42 H new ATOM 0 HB3 SER B 8 2.430 -6.986 -4.775 1.00 0.42 H new ATOM 0 HG SER B 8 2.855 -9.455 -3.377 1.00 0.48 H new ATOM 131 N VAL B 9 -0.264 -6.115 -2.507 1.00 0.35 N ATOM 132 CA VAL B 9 -1.254 -5.069 -2.584 1.00 0.40 C ATOM 133 C VAL B 9 -1.348 -4.295 -1.277 1.00 0.38 C ATOM 134 O VAL B 9 -1.574 -3.087 -1.285 1.00 0.43 O ATOM 135 CB VAL B 9 -2.616 -5.654 -3.002 1.00 0.50 C ATOM 136 CG1 VAL B 9 -3.767 -4.911 -2.362 1.00 0.58 C ATOM 137 CG2 VAL B 9 -2.752 -5.653 -4.517 1.00 0.63 C ATOM 0 H VAL B 9 -0.622 -7.027 -2.223 1.00 0.35 H new ATOM 0 HA VAL B 9 -0.944 -4.357 -3.349 1.00 0.40 H new ATOM 0 HB VAL B 9 -2.656 -6.684 -2.646 1.00 0.50 H new ATOM 0 HG11 VAL B 9 -4.710 -5.355 -2.682 1.00 0.58 H new ATOM 0 HG12 VAL B 9 -3.685 -4.978 -1.277 1.00 0.58 H new ATOM 0 HG13 VAL B 9 -3.737 -3.864 -2.664 1.00 0.58 H new ATOM 0 HG21 VAL B 9 -3.720 -6.070 -4.796 1.00 0.63 H new ATOM 0 HG22 VAL B 9 -2.676 -4.631 -4.888 1.00 0.63 H new ATOM 0 HG23 VAL B 9 -1.957 -6.258 -4.954 1.00 0.63 H new ATOM 147 N LEU B 10 -1.112 -4.969 -0.165 1.00 0.34 N ATOM 148 CA LEU B 10 -1.126 -4.302 1.130 1.00 0.36 C ATOM 149 C LEU B 10 0.011 -3.313 1.140 1.00 0.36 C ATOM 150 O LEU B 10 -0.079 -2.209 1.689 1.00 0.41 O ATOM 151 CB LEU B 10 -0.944 -5.298 2.274 1.00 0.36 C ATOM 152 CG LEU B 10 -1.720 -6.598 2.126 1.00 0.37 C ATOM 153 CD1 LEU B 10 -1.398 -7.548 3.269 1.00 0.43 C ATOM 154 CD2 LEU B 10 -3.218 -6.332 2.057 1.00 0.50 C ATOM 0 H LEU B 10 -0.910 -5.968 -0.129 1.00 0.34 H new ATOM 0 HA LEU B 10 -2.087 -3.809 1.275 1.00 0.36 H new ATOM 0 HB2 LEU B 10 0.116 -5.534 2.365 1.00 0.36 H new ATOM 0 HB3 LEU B 10 -1.244 -4.817 3.205 1.00 0.36 H new ATOM 0 HG LEU B 10 -1.416 -7.069 1.191 1.00 0.37 H new ATOM 0 HD11 LEU B 10 -1.963 -8.472 3.145 1.00 0.43 H new ATOM 0 HD12 LEU B 10 -0.331 -7.772 3.266 1.00 0.43 H new ATOM 0 HD13 LEU B 10 -1.668 -7.082 4.217 1.00 0.43 H new ATOM 0 HD21 LEU B 10 -3.751 -7.277 1.951 1.00 0.50 H new ATOM 0 HD22 LEU B 10 -3.541 -5.833 2.971 1.00 0.50 H new ATOM 0 HD23 LEU B 10 -3.435 -5.695 1.200 1.00 0.50 H new ATOM 166 N LEU B 11 1.081 -3.710 0.472 1.00 0.32 N ATOM 167 CA LEU B 11 2.234 -2.849 0.361 1.00 0.34 C ATOM 168 C LEU B 11 2.044 -1.858 -0.761 1.00 0.36 C ATOM 169 O LEU B 11 2.470 -0.727 -0.636 1.00 0.42 O ATOM 170 CB LEU B 11 3.546 -3.601 0.213 1.00 0.35 C ATOM 171 CG LEU B 11 3.651 -4.598 -0.942 1.00 0.34 C ATOM 172 CD1 LEU B 11 4.141 -3.908 -2.210 1.00 0.39 C ATOM 173 CD2 LEU B 11 4.588 -5.736 -0.569 1.00 0.41 C ATOM 0 H LEU B 11 1.170 -4.613 0.005 1.00 0.32 H new ATOM 0 HA LEU B 11 2.310 -2.311 1.306 1.00 0.34 H new ATOM 0 HB2 LEU B 11 4.345 -2.868 0.101 1.00 0.35 H new ATOM 0 HB3 LEU B 11 3.734 -4.139 1.142 1.00 0.35 H new ATOM 0 HG LEU B 11 2.658 -5.005 -1.135 1.00 0.34 H new ATOM 0 HD11 LEU B 11 4.208 -4.637 -3.018 1.00 0.39 H new ATOM 0 HD12 LEU B 11 3.441 -3.120 -2.489 1.00 0.39 H new ATOM 0 HD13 LEU B 11 5.124 -3.473 -2.031 1.00 0.39 H new ATOM 0 HD21 LEU B 11 4.655 -6.439 -1.399 1.00 0.41 H new ATOM 0 HD22 LEU B 11 5.578 -5.336 -0.352 1.00 0.41 H new ATOM 0 HD23 LEU B 11 4.204 -6.250 0.312 1.00 0.41 H new ATOM 185 N ALA B 12 1.370 -2.253 -1.844 1.00 0.36 N ATOM 186 CA ALA B 12 1.115 -1.303 -2.916 1.00 0.40 C ATOM 187 C ALA B 12 0.310 -0.163 -2.333 1.00 0.44 C ATOM 188 O ALA B 12 0.569 1.004 -2.614 1.00 0.49 O ATOM 189 CB ALA B 12 0.388 -1.950 -4.086 1.00 0.44 C ATOM 0 H ALA B 12 1.004 -3.193 -1.996 1.00 0.36 H new ATOM 0 HA ALA B 12 2.060 -0.936 -3.316 1.00 0.40 H new ATOM 0 HB1 ALA B 12 0.217 -1.206 -4.864 1.00 0.44 H new ATOM 0 HB2 ALA B 12 0.994 -2.762 -4.487 1.00 0.44 H new ATOM 0 HB3 ALA B 12 -0.569 -2.346 -3.746 1.00 0.44 H new ATOM 195 N LEU B 13 -0.621 -0.511 -1.449 1.00 0.44 N ATOM 196 CA LEU B 13 -1.406 0.498 -0.761 1.00 0.51 C ATOM 197 C LEU B 13 -0.491 1.310 0.153 1.00 0.51 C ATOM 198 O LEU B 13 -0.469 2.541 0.098 1.00 0.56 O ATOM 199 CB LEU B 13 -2.513 -0.164 0.048 1.00 0.54 C ATOM 200 CG LEU B 13 -3.545 -0.923 -0.781 1.00 0.58 C ATOM 201 CD1 LEU B 13 -4.283 -1.918 0.091 1.00 0.64 C ATOM 202 CD2 LEU B 13 -4.520 0.042 -1.437 1.00 0.69 C ATOM 0 H LEU B 13 -0.845 -1.474 -1.197 1.00 0.44 H new ATOM 0 HA LEU B 13 -1.866 1.164 -1.491 1.00 0.51 H new ATOM 0 HB2 LEU B 13 -2.060 -0.854 0.760 1.00 0.54 H new ATOM 0 HB3 LEU B 13 -3.027 0.602 0.629 1.00 0.54 H new ATOM 0 HG LEU B 13 -3.026 -1.468 -1.570 1.00 0.58 H new ATOM 0 HD11 LEU B 13 -5.017 -2.454 -0.510 1.00 0.64 H new ATOM 0 HD12 LEU B 13 -3.572 -2.628 0.515 1.00 0.64 H new ATOM 0 HD13 LEU B 13 -4.791 -1.389 0.897 1.00 0.64 H new ATOM 0 HD21 LEU B 13 -5.248 -0.519 -2.024 1.00 0.69 H new ATOM 0 HD22 LEU B 13 -5.038 0.615 -0.668 1.00 0.69 H new ATOM 0 HD23 LEU B 13 -3.974 0.723 -2.091 1.00 0.69 H new ATOM 214 N THR B 14 0.290 0.602 0.975 1.00 0.48 N ATOM 215 CA THR B 14 1.228 1.224 1.887 1.00 0.50 C ATOM 216 C THR B 14 2.213 2.143 1.153 1.00 0.51 C ATOM 217 O THR B 14 2.333 3.325 1.488 1.00 0.57 O ATOM 218 CB THR B 14 2.010 0.147 2.646 1.00 0.49 C ATOM 219 OG1 THR B 14 1.115 -0.691 3.393 1.00 0.49 O ATOM 220 CG2 THR B 14 2.997 0.786 3.578 1.00 0.59 C ATOM 0 H THR B 14 0.282 -0.417 1.019 1.00 0.48 H new ATOM 0 HA THR B 14 0.653 1.832 2.585 1.00 0.50 H new ATOM 0 HB THR B 14 2.545 -0.466 1.920 1.00 0.49 H new ATOM 0 HG1 THR B 14 0.944 -1.516 2.892 1.00 0.49 H new ATOM 0 HG21 THR B 14 3.547 0.011 4.112 1.00 0.59 H new ATOM 0 HG22 THR B 14 3.695 1.397 3.006 1.00 0.59 H new ATOM 0 HG23 THR B 14 2.467 1.414 4.294 1.00 0.59 H new ATOM 228 N VAL B 15 2.909 1.616 0.142 1.00 0.46 N ATOM 229 CA VAL B 15 3.837 2.411 -0.613 1.00 0.47 C ATOM 230 C VAL B 15 3.141 3.607 -1.246 1.00 0.50 C ATOM 231 O VAL B 15 3.633 4.731 -1.158 1.00 0.53 O ATOM 232 CB VAL B 15 4.505 1.597 -1.708 1.00 0.45 C ATOM 233 CG1 VAL B 15 5.350 2.526 -2.519 1.00 0.54 C ATOM 234 CG2 VAL B 15 5.334 0.469 -1.121 1.00 0.46 C ATOM 0 H VAL B 15 2.837 0.644 -0.160 1.00 0.46 H new ATOM 0 HA VAL B 15 4.597 2.758 0.087 1.00 0.47 H new ATOM 0 HB VAL B 15 3.751 1.132 -2.343 1.00 0.45 H new ATOM 0 HG11 VAL B 15 5.843 1.968 -3.315 1.00 0.54 H new ATOM 0 HG12 VAL B 15 4.721 3.302 -2.956 1.00 0.54 H new ATOM 0 HG13 VAL B 15 6.102 2.986 -1.879 1.00 0.54 H new ATOM 0 HG21 VAL B 15 5.801 -0.097 -1.927 1.00 0.46 H new ATOM 0 HG22 VAL B 15 6.107 0.884 -0.474 1.00 0.46 H new ATOM 0 HG23 VAL B 15 4.690 -0.191 -0.539 1.00 0.46 H new ATOM 244 N PHE B 16 1.986 3.370 -1.862 1.00 0.50 N ATOM 245 CA PHE B 16 1.227 4.466 -2.467 1.00 0.54 C ATOM 246 C PHE B 16 0.974 5.548 -1.422 1.00 0.58 C ATOM 247 O PHE B 16 1.064 6.734 -1.699 1.00 0.62 O ATOM 248 CB PHE B 16 -0.094 3.977 -3.066 1.00 0.57 C ATOM 249 CG PHE B 16 0.021 3.521 -4.497 1.00 0.59 C ATOM 250 CD1 PHE B 16 1.167 2.887 -4.953 1.00 0.58 C ATOM 251 CD2 PHE B 16 -1.024 3.724 -5.384 1.00 0.73 C ATOM 252 CE1 PHE B 16 1.270 2.469 -6.267 1.00 0.65 C ATOM 253 CE2 PHE B 16 -0.926 3.309 -6.698 1.00 0.82 C ATOM 254 CZ PHE B 16 0.221 2.679 -7.140 1.00 0.76 C ATOM 0 H PHE B 16 1.560 2.448 -1.956 1.00 0.50 H new ATOM 0 HA PHE B 16 1.817 4.881 -3.284 1.00 0.54 H new ATOM 0 HB2 PHE B 16 -0.474 3.154 -2.461 1.00 0.57 H new ATOM 0 HB3 PHE B 16 -0.828 4.780 -3.008 1.00 0.57 H new ATOM 0 HD1 PHE B 16 1.989 2.718 -4.273 1.00 0.58 H new ATOM 0 HD2 PHE B 16 -1.925 4.212 -5.044 1.00 0.73 H new ATOM 0 HE1 PHE B 16 2.169 1.979 -6.610 1.00 0.65 H new ATOM 0 HE2 PHE B 16 -1.746 3.477 -7.380 1.00 0.82 H new ATOM 0 HZ PHE B 16 0.297 2.351 -8.166 1.00 0.76 H new ATOM 264 N LEU B 17 0.709 5.130 -0.198 1.00 0.59 N ATOM 265 CA LEU B 17 0.506 6.072 0.881 1.00 0.65 C ATOM 266 C LEU B 17 1.822 6.761 1.262 1.00 0.65 C ATOM 267 O LEU B 17 1.817 7.932 1.641 1.00 0.69 O ATOM 268 CB LEU B 17 -0.088 5.362 2.093 1.00 0.68 C ATOM 269 CG LEU B 17 -1.465 4.746 1.860 1.00 0.71 C ATOM 270 CD1 LEU B 17 -1.730 3.654 2.878 1.00 0.73 C ATOM 271 CD2 LEU B 17 -2.549 5.812 1.924 1.00 0.84 C ATOM 0 H LEU B 17 0.630 4.149 0.071 1.00 0.59 H new ATOM 0 HA LEU B 17 -0.192 6.837 0.540 1.00 0.65 H new ATOM 0 HB2 LEU B 17 0.598 4.576 2.409 1.00 0.68 H new ATOM 0 HB3 LEU B 17 -0.158 6.074 2.916 1.00 0.68 H new ATOM 0 HG LEU B 17 -1.482 4.304 0.864 1.00 0.71 H new ATOM 0 HD11 LEU B 17 -2.715 3.223 2.701 1.00 0.73 H new ATOM 0 HD12 LEU B 17 -0.972 2.877 2.784 1.00 0.73 H new ATOM 0 HD13 LEU B 17 -1.694 4.076 3.882 1.00 0.73 H new ATOM 0 HD21 LEU B 17 -3.522 5.352 1.755 1.00 0.84 H new ATOM 0 HD22 LEU B 17 -2.537 6.285 2.906 1.00 0.84 H new ATOM 0 HD23 LEU B 17 -2.365 6.564 1.157 1.00 0.84 H new ATOM 283 N LEU B 18 2.962 6.058 1.134 1.00 0.62 N ATOM 284 CA LEU B 18 4.232 6.623 1.455 1.00 0.64 C ATOM 285 C LEU B 18 4.554 7.741 0.482 1.00 0.63 C ATOM 286 O LEU B 18 4.940 8.847 0.872 1.00 0.69 O ATOM 287 CB LEU B 18 5.230 5.472 1.397 1.00 0.63 C ATOM 288 CG LEU B 18 6.235 5.452 0.253 1.00 0.61 C ATOM 289 CD1 LEU B 18 7.263 6.550 0.418 1.00 0.67 C ATOM 290 CD2 LEU B 18 6.920 4.097 0.172 1.00 0.62 C ATOM 0 H LEU B 18 3.002 5.093 0.806 1.00 0.62 H new ATOM 0 HA LEU B 18 4.258 7.076 2.446 1.00 0.64 H new ATOM 0 HB2 LEU B 18 5.789 5.468 2.333 1.00 0.63 H new ATOM 0 HB3 LEU B 18 4.664 4.541 1.360 1.00 0.63 H new ATOM 0 HG LEU B 18 5.694 5.628 -0.677 1.00 0.61 H new ATOM 0 HD11 LEU B 18 7.969 6.515 -0.411 1.00 0.67 H new ATOM 0 HD12 LEU B 18 6.763 7.518 0.428 1.00 0.67 H new ATOM 0 HD13 LEU B 18 7.798 6.409 1.357 1.00 0.67 H new ATOM 0 HD21 LEU B 18 7.635 4.099 -0.651 1.00 0.62 H new ATOM 0 HD22 LEU B 18 7.443 3.897 1.107 1.00 0.62 H new ATOM 0 HD23 LEU B 18 6.173 3.321 0.001 1.00 0.62 H new ATOM 302 N LEU B 19 4.387 7.436 -0.787 1.00 0.59 N ATOM 303 CA LEU B 19 4.652 8.409 -1.833 1.00 0.60 C ATOM 304 C LEU B 19 3.647 9.548 -1.769 1.00 0.63 C ATOM 305 O LEU B 19 4.031 10.705 -1.789 1.00 0.66 O ATOM 306 CB LEU B 19 4.702 7.746 -3.214 1.00 0.58 C ATOM 307 CG LEU B 19 3.595 6.737 -3.516 1.00 0.56 C ATOM 308 CD1 LEU B 19 2.407 7.405 -4.176 1.00 0.60 C ATOM 309 CD2 LEU B 19 4.123 5.621 -4.389 1.00 0.56 C ATOM 0 H LEU B 19 4.070 6.526 -1.122 1.00 0.59 H new ATOM 0 HA LEU B 19 5.639 8.839 -1.664 1.00 0.60 H new ATOM 0 HB2 LEU B 19 4.669 8.529 -3.972 1.00 0.58 H new ATOM 0 HB3 LEU B 19 5.663 7.242 -3.318 1.00 0.58 H new ATOM 0 HG LEU B 19 3.259 6.315 -2.569 1.00 0.56 H new ATOM 0 HD11 LEU B 19 1.637 6.661 -4.378 1.00 0.60 H new ATOM 0 HD12 LEU B 19 2.006 8.171 -3.513 1.00 0.60 H new ATOM 0 HD13 LEU B 19 2.722 7.864 -5.113 1.00 0.60 H new ATOM 0 HD21 LEU B 19 3.322 4.911 -4.595 1.00 0.56 H new ATOM 0 HD22 LEU B 19 4.490 6.036 -5.328 1.00 0.56 H new ATOM 0 HD23 LEU B 19 4.937 5.111 -3.874 1.00 0.56 H new ATOM 321 N ILE B 20 2.374 9.222 -1.623 1.00 0.64 N ATOM 322 CA ILE B 20 1.341 10.252 -1.481 1.00 0.69 C ATOM 323 C ILE B 20 1.654 11.126 -0.260 1.00 0.73 C ATOM 324 O ILE B 20 1.305 12.305 -0.208 1.00 0.78 O ATOM 325 CB ILE B 20 -0.077 9.632 -1.356 1.00 0.71 C ATOM 326 CG1 ILE B 20 -0.516 9.058 -2.703 1.00 0.73 C ATOM 327 CG2 ILE B 20 -1.096 10.649 -0.856 1.00 0.81 C ATOM 328 CD1 ILE B 20 -0.395 10.043 -3.843 1.00 0.85 C ATOM 0 H ILE B 20 2.026 8.263 -1.599 1.00 0.64 H new ATOM 0 HA ILE B 20 1.346 10.867 -2.381 1.00 0.69 H new ATOM 0 HB ILE B 20 -0.028 8.829 -0.620 1.00 0.71 H new ATOM 0 HG12 ILE B 20 0.086 8.177 -2.928 1.00 0.73 H new ATOM 0 HG13 ILE B 20 -1.551 8.726 -2.628 1.00 0.73 H new ATOM 0 HG21 ILE B 20 -2.075 10.176 -0.782 1.00 0.81 H new ATOM 0 HG22 ILE B 20 -0.794 11.014 0.126 1.00 0.81 H new ATOM 0 HG23 ILE B 20 -1.148 11.485 -1.554 1.00 0.81 H new ATOM 0 HD11 ILE B 20 -0.723 9.570 -4.769 1.00 0.85 H new ATOM 0 HD12 ILE B 20 -1.019 10.913 -3.639 1.00 0.85 H new ATOM 0 HD13 ILE B 20 0.644 10.357 -3.944 1.00 0.85 H new ATOM 340 N SER B 21 2.357 10.535 0.708 1.00 0.73 N ATOM 341 CA SER B 21 2.760 11.257 1.921 1.00 0.79 C ATOM 342 C SER B 21 3.881 12.245 1.637 1.00 0.79 C ATOM 343 O SER B 21 3.737 13.446 1.848 1.00 0.83 O ATOM 344 CB SER B 21 3.266 10.291 2.977 1.00 0.82 C ATOM 345 OG SER B 21 2.211 9.555 3.571 1.00 0.86 O ATOM 0 H SER B 21 2.659 9.561 0.678 1.00 0.73 H new ATOM 0 HA SER B 21 1.876 11.789 2.273 1.00 0.79 H new ATOM 0 HB2 SER B 21 3.980 9.602 2.526 1.00 0.82 H new ATOM 0 HB3 SER B 21 3.801 10.845 3.748 1.00 0.82 H new ATOM 0 HG SER B 21 1.676 9.127 2.870 1.00 0.86 H new ATOM 351 N LYS B 22 5.012 11.721 1.179 1.00 0.76 N ATOM 352 CA LYS B 22 6.168 12.535 0.880 1.00 0.78 C ATOM 353 C LYS B 22 5.884 13.484 -0.281 1.00 0.73 C ATOM 354 O LYS B 22 6.282 14.648 -0.264 1.00 0.75 O ATOM 355 CB LYS B 22 7.338 11.616 0.547 1.00 0.83 C ATOM 356 CG LYS B 22 8.583 11.893 1.368 1.00 0.95 C ATOM 357 CD LYS B 22 8.340 11.602 2.841 1.00 1.04 C ATOM 358 CE LYS B 22 9.582 11.875 3.677 1.00 1.23 C ATOM 359 NZ LYS B 22 9.354 11.609 5.126 1.00 1.42 N ATOM 0 H LYS B 22 5.146 10.725 1.008 1.00 0.76 H new ATOM 0 HA LYS B 22 6.414 13.147 1.748 1.00 0.78 H new ATOM 0 HB2 LYS B 22 7.032 10.582 0.704 1.00 0.83 H new ATOM 0 HB3 LYS B 22 7.580 11.719 -0.511 1.00 0.83 H new ATOM 0 HG2 LYS B 22 9.407 11.280 1.004 1.00 0.95 H new ATOM 0 HG3 LYS B 22 8.881 12.934 1.244 1.00 0.95 H new ATOM 0 HD2 LYS B 22 7.515 12.216 3.203 1.00 1.04 H new ATOM 0 HD3 LYS B 22 8.040 10.561 2.962 1.00 1.04 H new ATOM 0 HE2 LYS B 22 10.403 11.253 3.320 1.00 1.23 H new ATOM 0 HE3 LYS B 22 9.887 12.913 3.543 1.00 1.23 H new ATOM 0 HZ1 LYS B 22 10.226 11.808 5.657 1.00 1.42 H new ATOM 0 HZ2 LYS B 22 8.589 12.221 5.475 1.00 1.42 H new ATOM 0 HZ3 LYS B 22 9.088 10.612 5.258 1.00 1.42 H new