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 166:sc= -0.0524 (180deg=-0.394) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0323 USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 60:sc= 1.21 USER MOD Single : B 21 SER OG : rot 77:sc= 1.33 USER MOD Single : B 22 LYS NZ :NH3+ 165:sc= -0.0374 (180deg=-0.243) USER MOD ----------------------------------------------------------------- ATOM 40 N MET B 3 -1.086 -15.691 -0.564 1.00 0.59 N ATOM 41 CA MET B 3 -1.272 -14.288 -0.189 1.00 0.57 C ATOM 42 C MET B 3 -0.156 -13.385 -0.739 1.00 0.40 C ATOM 43 O MET B 3 -0.065 -12.216 -0.362 1.00 0.43 O ATOM 44 CB MET B 3 -1.323 -14.158 1.334 1.00 0.67 C ATOM 45 CG MET B 3 -0.077 -14.689 2.026 1.00 0.61 C ATOM 46 SD MET B 3 -0.051 -14.334 3.793 1.00 0.88 S ATOM 47 CE MET B 3 -1.533 -15.178 4.336 1.00 1.13 C ATOM 0 HA MET B 3 -2.214 -13.959 -0.628 1.00 0.57 H new ATOM 0 HB2 MET B 3 -1.457 -13.109 1.598 1.00 0.67 H new ATOM 0 HB3 MET B 3 -2.195 -14.695 1.708 1.00 0.67 H new ATOM 0 HG2 MET B 3 -0.016 -15.767 1.876 1.00 0.61 H new ATOM 0 HG3 MET B 3 0.806 -14.252 1.560 1.00 0.61 H new ATOM 0 HE1 MET B 3 -1.525 -15.264 5.423 1.00 1.13 H new ATOM 0 HE2 MET B 3 -2.410 -14.611 4.023 1.00 1.13 H new ATOM 0 HE3 MET B 3 -1.568 -16.174 3.894 1.00 1.13 H new ATOM 57 N THR B 4 0.687 -13.922 -1.626 1.00 0.39 N ATOM 58 CA THR B 4 1.781 -13.168 -2.214 1.00 0.43 C ATOM 59 C THR B 4 1.280 -11.920 -2.948 1.00 0.44 C ATOM 60 O THR B 4 1.809 -10.825 -2.765 1.00 0.47 O ATOM 61 CB THR B 4 2.573 -14.064 -3.187 1.00 0.61 C ATOM 62 OG1 THR B 4 3.302 -15.068 -2.465 1.00 0.69 O ATOM 63 CG2 THR B 4 3.530 -13.252 -4.013 1.00 0.80 C ATOM 0 H THR B 4 0.625 -14.887 -1.951 1.00 0.39 H new ATOM 0 HA THR B 4 2.432 -12.840 -1.403 1.00 0.43 H new ATOM 0 HB THR B 4 1.855 -14.544 -3.852 1.00 0.61 H new ATOM 0 HG1 THR B 4 3.798 -15.630 -3.097 1.00 0.69 H new ATOM 0 HG21 THR B 4 4.075 -13.910 -4.690 1.00 0.80 H new ATOM 0 HG22 THR B 4 2.975 -12.514 -4.592 1.00 0.80 H new ATOM 0 HG23 THR B 4 4.235 -12.742 -3.357 1.00 0.80 H new ATOM 71 N LEU B 5 0.246 -12.088 -3.765 1.00 0.50 N ATOM 72 CA LEU B 5 -0.332 -10.970 -4.505 1.00 0.58 C ATOM 73 C LEU B 5 -0.991 -9.965 -3.554 1.00 0.51 C ATOM 74 O LEU B 5 -0.914 -8.753 -3.760 1.00 0.53 O ATOM 75 CB LEU B 5 -1.354 -11.467 -5.539 1.00 0.73 C ATOM 76 CG LEU B 5 -2.496 -12.335 -4.991 1.00 0.76 C ATOM 77 CD1 LEU B 5 -3.719 -12.221 -5.883 1.00 0.97 C ATOM 78 CD2 LEU B 5 -2.066 -13.792 -4.887 1.00 0.75 C ATOM 0 H LEU B 5 -0.209 -12.985 -3.932 1.00 0.50 H new ATOM 0 HA LEU B 5 0.479 -10.467 -5.032 1.00 0.58 H new ATOM 0 HB2 LEU B 5 -1.789 -10.600 -6.036 1.00 0.73 H new ATOM 0 HB3 LEU B 5 -0.823 -12.038 -6.300 1.00 0.73 H new ATOM 0 HG LEU B 5 -2.747 -11.975 -3.993 1.00 0.76 H new ATOM 0 HD11 LEU B 5 -4.521 -12.842 -5.482 1.00 0.97 H new ATOM 0 HD12 LEU B 5 -4.048 -11.182 -5.919 1.00 0.97 H new ATOM 0 HD13 LEU B 5 -3.468 -12.557 -6.889 1.00 0.97 H new ATOM 0 HD21 LEU B 5 -2.891 -14.388 -4.497 1.00 0.75 H new ATOM 0 HD22 LEU B 5 -1.788 -14.161 -5.874 1.00 0.75 H new ATOM 0 HD23 LEU B 5 -1.211 -13.872 -4.216 1.00 0.75 H new ATOM 90 N CYS B 6 -1.638 -10.477 -2.511 1.00 0.49 N ATOM 91 CA CYS B 6 -2.310 -9.631 -1.534 1.00 0.49 C ATOM 92 C CYS B 6 -1.335 -8.771 -0.750 1.00 0.41 C ATOM 93 O CYS B 6 -1.511 -7.566 -0.680 1.00 0.44 O ATOM 94 CB CYS B 6 -3.068 -10.462 -0.541 1.00 0.54 C ATOM 95 SG CYS B 6 -4.150 -11.715 -1.266 1.00 0.68 S ATOM 0 H CYS B 6 -1.710 -11.477 -2.322 1.00 0.49 H new ATOM 0 HA CYS B 6 -2.983 -8.992 -2.105 1.00 0.49 H new ATOM 0 HB2 CYS B 6 -2.354 -10.957 0.117 1.00 0.54 H new ATOM 0 HB3 CYS B 6 -3.670 -9.799 0.081 1.00 0.54 H new ATOM 0 HG CYS B 6 -4.750 -12.371 -0.318 1.00 0.68 H new ATOM 101 N ILE B 7 -0.306 -9.385 -0.153 1.00 0.36 N ATOM 102 CA ILE B 7 0.679 -8.615 0.613 1.00 0.36 C ATOM 103 C ILE B 7 1.326 -7.600 -0.301 1.00 0.34 C ATOM 104 O ILE B 7 1.569 -6.463 0.097 1.00 0.36 O ATOM 105 CB ILE B 7 1.745 -9.508 1.301 1.00 0.41 C ATOM 106 CG1 ILE B 7 2.677 -8.649 2.165 1.00 0.52 C ATOM 107 CG2 ILE B 7 2.545 -10.305 0.280 1.00 0.44 C ATOM 108 CD1 ILE B 7 3.690 -9.451 2.955 1.00 0.64 C ATOM 0 H ILE B 7 -0.136 -10.390 -0.184 1.00 0.36 H new ATOM 0 HA ILE B 7 0.154 -8.107 1.422 1.00 0.36 H new ATOM 0 HB ILE B 7 1.226 -10.220 1.942 1.00 0.41 H new ATOM 0 HG12 ILE B 7 3.206 -7.945 1.523 1.00 0.52 H new ATOM 0 HG13 ILE B 7 2.075 -8.059 2.857 1.00 0.52 H new ATOM 0 HG21 ILE B 7 3.283 -10.920 0.796 1.00 0.44 H new ATOM 0 HG22 ILE B 7 1.872 -10.946 -0.289 1.00 0.44 H new ATOM 0 HG23 ILE B 7 3.054 -9.620 -0.398 1.00 0.44 H new ATOM 0 HD11 ILE B 7 4.312 -8.775 3.541 1.00 0.64 H new ATOM 0 HD12 ILE B 7 3.170 -10.136 3.624 1.00 0.64 H new ATOM 0 HD13 ILE B 7 4.318 -10.020 2.270 1.00 0.64 H new ATOM 120 N SER B 8 1.516 -7.992 -1.558 1.00 0.35 N ATOM 121 CA SER B 8 2.047 -7.088 -2.558 1.00 0.39 C ATOM 122 C SER B 8 1.080 -5.917 -2.726 1.00 0.38 C ATOM 123 O SER B 8 1.482 -4.805 -3.050 1.00 0.40 O ATOM 124 CB SER B 8 2.251 -7.800 -3.898 1.00 0.49 C ATOM 125 OG SER B 8 2.790 -6.921 -4.870 1.00 0.61 O ATOM 0 H SER B 8 1.309 -8.930 -1.902 1.00 0.35 H new ATOM 0 HA SER B 8 3.020 -6.726 -2.227 1.00 0.39 H new ATOM 0 HB2 SER B 8 2.919 -8.650 -3.763 1.00 0.49 H new ATOM 0 HB3 SER B 8 1.299 -8.196 -4.251 1.00 0.49 H new ATOM 0 HG SER B 8 2.911 -7.402 -5.715 1.00 0.61 H new ATOM 131 N VAL B 9 -0.207 -6.155 -2.469 1.00 0.39 N ATOM 132 CA VAL B 9 -1.183 -5.096 -2.575 1.00 0.44 C ATOM 133 C VAL B 9 -1.297 -4.313 -1.275 1.00 0.43 C ATOM 134 O VAL B 9 -1.518 -3.106 -1.296 1.00 0.46 O ATOM 135 CB VAL B 9 -2.541 -5.668 -3.023 1.00 0.55 C ATOM 136 CG1 VAL B 9 -3.702 -4.939 -2.380 1.00 0.63 C ATOM 137 CG2 VAL B 9 -2.658 -5.632 -4.538 1.00 0.69 C ATOM 0 H VAL B 9 -0.583 -7.061 -2.191 1.00 0.39 H new ATOM 0 HA VAL B 9 -0.848 -4.391 -3.336 1.00 0.44 H new ATOM 0 HB VAL B 9 -2.586 -6.705 -2.690 1.00 0.55 H new ATOM 0 HG11 VAL B 9 -4.640 -5.375 -2.724 1.00 0.63 H new ATOM 0 HG12 VAL B 9 -3.634 -5.032 -1.296 1.00 0.63 H new ATOM 0 HG13 VAL B 9 -3.668 -3.885 -2.657 1.00 0.63 H new ATOM 0 HG21 VAL B 9 -3.623 -6.040 -4.838 1.00 0.69 H new ATOM 0 HG22 VAL B 9 -2.575 -4.602 -4.885 1.00 0.69 H new ATOM 0 HG23 VAL B 9 -1.859 -6.229 -4.979 1.00 0.69 H new ATOM 147 N LEU B 10 -1.089 -4.981 -0.150 1.00 0.42 N ATOM 148 CA LEU B 10 -1.127 -4.303 1.141 1.00 0.47 C ATOM 149 C LEU B 10 0.016 -3.318 1.170 1.00 0.45 C ATOM 150 O LEU B 10 -0.082 -2.207 1.708 1.00 0.50 O ATOM 151 CB LEU B 10 -0.972 -5.293 2.294 1.00 0.52 C ATOM 152 CG LEU B 10 -1.760 -6.585 2.140 1.00 0.54 C ATOM 153 CD1 LEU B 10 -1.469 -7.529 3.295 1.00 0.62 C ATOM 154 CD2 LEU B 10 -3.252 -6.302 2.042 1.00 0.65 C ATOM 0 H LEU B 10 -0.894 -5.981 -0.102 1.00 0.42 H new ATOM 0 HA LEU B 10 -2.088 -3.803 1.262 1.00 0.47 H new ATOM 0 HB2 LEU B 10 0.084 -5.540 2.402 1.00 0.52 H new ATOM 0 HB3 LEU B 10 -1.281 -4.804 3.218 1.00 0.52 H new ATOM 0 HG LEU B 10 -1.445 -7.066 1.214 1.00 0.54 H new ATOM 0 HD11 LEU B 10 -2.042 -8.448 3.167 1.00 0.62 H new ATOM 0 HD12 LEU B 10 -0.405 -7.764 3.313 1.00 0.62 H new ATOM 0 HD13 LEU B 10 -1.751 -7.053 4.234 1.00 0.62 H new ATOM 0 HD21 LEU B 10 -3.794 -7.241 1.932 1.00 0.65 H new ATOM 0 HD22 LEU B 10 -3.586 -5.794 2.946 1.00 0.65 H new ATOM 0 HD23 LEU B 10 -3.446 -5.668 1.177 1.00 0.65 H new ATOM 166 N LEU B 11 1.096 -3.727 0.528 1.00 0.40 N ATOM 167 CA LEU B 11 2.257 -2.873 0.435 1.00 0.41 C ATOM 168 C LEU B 11 2.094 -1.892 -0.701 1.00 0.37 C ATOM 169 O LEU B 11 2.522 -0.763 -0.581 1.00 0.39 O ATOM 170 CB LEU B 11 3.565 -3.638 0.316 1.00 0.46 C ATOM 171 CG LEU B 11 3.682 -4.647 -0.826 1.00 0.45 C ATOM 172 CD1 LEU B 11 4.213 -3.978 -2.089 1.00 0.50 C ATOM 173 CD2 LEU B 11 4.592 -5.796 -0.421 1.00 0.53 C ATOM 0 H LEU B 11 1.189 -4.634 0.070 1.00 0.40 H new ATOM 0 HA LEU B 11 2.320 -2.327 1.376 1.00 0.41 H new ATOM 0 HB2 LEU B 11 4.372 -2.913 0.210 1.00 0.46 H new ATOM 0 HB3 LEU B 11 3.733 -4.168 1.254 1.00 0.46 H new ATOM 0 HG LEU B 11 2.687 -5.039 -1.038 1.00 0.45 H new ATOM 0 HD11 LEU B 11 4.288 -4.716 -2.888 1.00 0.50 H new ATOM 0 HD12 LEU B 11 3.533 -3.182 -2.393 1.00 0.50 H new ATOM 0 HD13 LEU B 11 5.199 -3.557 -1.891 1.00 0.50 H new ATOM 0 HD21 LEU B 11 4.667 -6.508 -1.243 1.00 0.53 H new ATOM 0 HD22 LEU B 11 5.583 -5.409 -0.184 1.00 0.53 H new ATOM 0 HD23 LEU B 11 4.179 -6.296 0.455 1.00 0.53 H new ATOM 185 N ALA B 12 1.442 -2.298 -1.793 1.00 0.37 N ATOM 186 CA ALA B 12 1.213 -1.363 -2.883 1.00 0.37 C ATOM 187 C ALA B 12 0.397 -0.209 -2.338 1.00 0.37 C ATOM 188 O ALA B 12 0.659 0.952 -2.641 1.00 0.38 O ATOM 189 CB ALA B 12 0.511 -2.027 -4.059 1.00 0.44 C ATOM 0 H ALA B 12 1.076 -3.239 -1.940 1.00 0.37 H new ATOM 0 HA ALA B 12 2.168 -1.003 -3.265 1.00 0.37 H new ATOM 0 HB1 ALA B 12 0.358 -1.295 -4.852 1.00 0.44 H new ATOM 0 HB2 ALA B 12 1.125 -2.846 -4.434 1.00 0.44 H new ATOM 0 HB3 ALA B 12 -0.454 -2.416 -3.734 1.00 0.44 H new ATOM 195 N LEU B 13 -0.552 -0.544 -1.462 1.00 0.41 N ATOM 196 CA LEU B 13 -1.356 0.472 -0.807 1.00 0.46 C ATOM 197 C LEU B 13 -0.470 1.301 0.122 1.00 0.44 C ATOM 198 O LEU B 13 -0.458 2.530 0.055 1.00 0.45 O ATOM 199 CB LEU B 13 -2.483 -0.183 -0.019 1.00 0.54 C ATOM 200 CG LEU B 13 -3.501 -0.939 -0.866 1.00 0.61 C ATOM 201 CD1 LEU B 13 -4.263 -1.927 -0.007 1.00 0.68 C ATOM 202 CD2 LEU B 13 -4.456 0.030 -1.546 1.00 0.75 C ATOM 0 H LEU B 13 -0.776 -1.503 -1.196 1.00 0.41 H new ATOM 0 HA LEU B 13 -1.795 1.127 -1.559 1.00 0.46 H new ATOM 0 HB2 LEU B 13 -2.048 -0.874 0.704 1.00 0.54 H new ATOM 0 HB3 LEU B 13 -3.005 0.587 0.550 1.00 0.54 H new ATOM 0 HG LEU B 13 -2.969 -1.491 -1.641 1.00 0.61 H new ATOM 0 HD11 LEU B 13 -4.987 -2.461 -0.622 1.00 0.68 H new ATOM 0 HD12 LEU B 13 -3.566 -2.639 0.434 1.00 0.68 H new ATOM 0 HD13 LEU B 13 -4.785 -1.392 0.786 1.00 0.68 H new ATOM 0 HD21 LEU B 13 -5.175 -0.528 -2.146 1.00 0.75 H new ATOM 0 HD22 LEU B 13 -4.986 0.609 -0.790 1.00 0.75 H new ATOM 0 HD23 LEU B 13 -3.892 0.705 -2.190 1.00 0.75 H new ATOM 214 N THR B 14 0.296 0.608 0.969 1.00 0.47 N ATOM 215 CA THR B 14 1.205 1.250 1.896 1.00 0.52 C ATOM 216 C THR B 14 2.219 2.144 1.168 1.00 0.47 C ATOM 217 O THR B 14 2.333 3.338 1.466 1.00 0.50 O ATOM 218 CB THR B 14 1.958 0.192 2.708 1.00 0.58 C ATOM 219 OG1 THR B 14 1.038 -0.631 3.439 1.00 0.63 O ATOM 220 CG2 THR B 14 2.906 0.859 3.660 1.00 0.72 C ATOM 0 H THR B 14 0.297 -0.411 1.024 1.00 0.47 H new ATOM 0 HA THR B 14 0.609 1.877 2.559 1.00 0.52 H new ATOM 0 HB THR B 14 2.520 -0.438 2.019 1.00 0.58 H new ATOM 0 HG1 THR B 14 0.433 -1.081 2.813 1.00 0.63 H new ATOM 0 HG21 THR B 14 3.438 0.101 4.234 1.00 0.72 H new ATOM 0 HG22 THR B 14 3.623 1.459 3.099 1.00 0.72 H new ATOM 0 HG23 THR B 14 2.347 1.503 4.339 1.00 0.72 H new ATOM 228 N VAL B 15 2.942 1.580 0.194 1.00 0.43 N ATOM 229 CA VAL B 15 3.895 2.342 -0.563 1.00 0.42 C ATOM 230 C VAL B 15 3.222 3.539 -1.218 1.00 0.37 C ATOM 231 O VAL B 15 3.711 4.663 -1.117 1.00 0.40 O ATOM 232 CB VAL B 15 4.544 1.490 -1.645 1.00 0.44 C ATOM 233 CG1 VAL B 15 5.333 2.387 -2.547 1.00 0.51 C ATOM 234 CG2 VAL B 15 5.425 0.416 -1.034 1.00 0.52 C ATOM 0 H VAL B 15 2.873 0.599 -0.075 1.00 0.43 H new ATOM 0 HA VAL B 15 4.663 2.685 0.131 1.00 0.42 H new ATOM 0 HB VAL B 15 3.773 0.980 -2.223 1.00 0.44 H new ATOM 0 HG11 VAL B 15 5.805 1.792 -3.329 1.00 0.51 H new ATOM 0 HG12 VAL B 15 4.668 3.122 -3.001 1.00 0.51 H new ATOM 0 HG13 VAL B 15 6.101 2.901 -1.968 1.00 0.51 H new ATOM 0 HG21 VAL B 15 5.877 -0.179 -1.828 1.00 0.52 H new ATOM 0 HG22 VAL B 15 6.210 0.884 -0.439 1.00 0.52 H new ATOM 0 HG23 VAL B 15 4.822 -0.229 -0.395 1.00 0.52 H new ATOM 244 N PHE B 16 2.087 3.295 -1.867 1.00 0.35 N ATOM 245 CA PHE B 16 1.340 4.377 -2.505 1.00 0.34 C ATOM 246 C PHE B 16 1.111 5.495 -1.494 1.00 0.35 C ATOM 247 O PHE B 16 1.304 6.670 -1.793 1.00 0.35 O ATOM 248 CB PHE B 16 0.003 3.872 -3.056 1.00 0.40 C ATOM 249 CG PHE B 16 -0.752 4.897 -3.856 1.00 0.50 C ATOM 250 CD1 PHE B 16 -0.146 5.552 -4.916 1.00 0.58 C ATOM 251 CD2 PHE B 16 -2.067 5.205 -3.547 1.00 0.67 C ATOM 252 CE1 PHE B 16 -0.839 6.494 -5.653 1.00 0.73 C ATOM 253 CE2 PHE B 16 -2.765 6.145 -4.280 1.00 0.83 C ATOM 254 CZ PHE B 16 -2.149 6.791 -5.335 1.00 0.82 C ATOM 0 H PHE B 16 1.668 2.370 -1.965 1.00 0.35 H new ATOM 0 HA PHE B 16 1.921 4.759 -3.345 1.00 0.34 H new ATOM 0 HB2 PHE B 16 0.186 2.999 -3.682 1.00 0.40 H new ATOM 0 HB3 PHE B 16 -0.620 3.543 -2.225 1.00 0.40 H new ATOM 0 HD1 PHE B 16 0.879 5.324 -5.169 1.00 0.58 H new ATOM 0 HD2 PHE B 16 -2.552 4.704 -2.723 1.00 0.67 H new ATOM 0 HE1 PHE B 16 -0.356 6.997 -6.477 1.00 0.73 H new ATOM 0 HE2 PHE B 16 -3.790 6.375 -4.029 1.00 0.83 H new ATOM 0 HZ PHE B 16 -2.692 7.527 -5.910 1.00 0.82 H new ATOM 264 N LEU B 17 0.754 5.115 -0.273 1.00 0.41 N ATOM 265 CA LEU B 17 0.560 6.086 0.782 1.00 0.47 C ATOM 266 C LEU B 17 1.885 6.736 1.181 1.00 0.47 C ATOM 267 O LEU B 17 1.897 7.882 1.635 1.00 0.52 O ATOM 268 CB LEU B 17 -0.091 5.425 1.992 1.00 0.57 C ATOM 269 CG LEU B 17 -1.471 4.834 1.729 1.00 0.62 C ATOM 270 CD1 LEU B 17 -1.811 3.806 2.789 1.00 0.72 C ATOM 271 CD2 LEU B 17 -2.524 5.932 1.690 1.00 0.72 C ATOM 0 H LEU B 17 0.595 4.146 0.004 1.00 0.41 H new ATOM 0 HA LEU B 17 -0.100 6.868 0.407 1.00 0.47 H new ATOM 0 HB2 LEU B 17 0.565 4.633 2.354 1.00 0.57 H new ATOM 0 HB3 LEU B 17 -0.172 6.162 2.791 1.00 0.57 H new ATOM 0 HG LEU B 17 -1.459 4.340 0.758 1.00 0.62 H new ATOM 0 HD11 LEU B 17 -2.799 3.391 2.590 1.00 0.72 H new ATOM 0 HD12 LEU B 17 -1.071 3.006 2.770 1.00 0.72 H new ATOM 0 HD13 LEU B 17 -1.808 4.280 3.770 1.00 0.72 H new ATOM 0 HD21 LEU B 17 -3.503 5.491 1.501 1.00 0.72 H new ATOM 0 HD22 LEU B 17 -2.540 6.455 2.646 1.00 0.72 H new ATOM 0 HD23 LEU B 17 -2.285 6.638 0.895 1.00 0.72 H new ATOM 283 N LEU B 18 3.011 6.032 0.987 1.00 0.46 N ATOM 284 CA LEU B 18 4.282 6.566 1.310 1.00 0.51 C ATOM 285 C LEU B 18 4.562 7.759 0.421 1.00 0.46 C ATOM 286 O LEU B 18 4.864 8.850 0.911 1.00 0.50 O ATOM 287 CB LEU B 18 5.292 5.437 1.141 1.00 0.54 C ATOM 288 CG LEU B 18 6.326 5.574 0.038 1.00 0.56 C ATOM 289 CD1 LEU B 18 7.295 6.692 0.351 1.00 0.64 C ATOM 290 CD2 LEU B 18 7.073 4.266 -0.164 1.00 0.65 C ATOM 0 H LEU B 18 3.034 5.087 0.604 1.00 0.46 H new ATOM 0 HA LEU B 18 4.337 6.931 2.336 1.00 0.51 H new ATOM 0 HB2 LEU B 18 5.823 5.318 2.085 1.00 0.54 H new ATOM 0 HB3 LEU B 18 4.738 4.514 0.968 1.00 0.54 H new ATOM 0 HG LEU B 18 5.805 5.819 -0.887 1.00 0.56 H new ATOM 0 HD11 LEU B 18 8.028 6.774 -0.452 1.00 0.64 H new ATOM 0 HD12 LEU B 18 6.750 7.631 0.441 1.00 0.64 H new ATOM 0 HD13 LEU B 18 7.807 6.478 1.289 1.00 0.64 H new ATOM 0 HD21 LEU B 18 7.809 4.386 -0.959 1.00 0.65 H new ATOM 0 HD22 LEU B 18 7.579 3.990 0.761 1.00 0.65 H new ATOM 0 HD23 LEU B 18 6.367 3.482 -0.439 1.00 0.65 H new ATOM 302 N LEU B 19 4.463 7.569 -0.889 1.00 0.40 N ATOM 303 CA LEU B 19 4.721 8.695 -1.764 1.00 0.38 C ATOM 304 C LEU B 19 3.617 9.735 -1.665 1.00 0.34 C ATOM 305 O LEU B 19 3.912 10.916 -1.663 1.00 0.38 O ATOM 306 CB LEU B 19 5.089 8.319 -3.218 1.00 0.41 C ATOM 307 CG LEU B 19 4.174 7.399 -4.046 1.00 0.40 C ATOM 308 CD1 LEU B 19 4.162 5.989 -3.520 1.00 0.47 C ATOM 309 CD2 LEU B 19 2.764 7.951 -4.185 1.00 0.40 C ATOM 0 H LEU B 19 4.218 6.691 -1.347 1.00 0.40 H new ATOM 0 HA LEU B 19 5.636 9.156 -1.391 1.00 0.38 H new ATOM 0 HB2 LEU B 19 5.195 9.251 -3.774 1.00 0.41 H new ATOM 0 HB3 LEU B 19 6.073 7.851 -3.189 1.00 0.41 H new ATOM 0 HG LEU B 19 4.603 7.369 -5.048 1.00 0.40 H new ATOM 0 HD11 LEU B 19 3.503 5.377 -4.136 1.00 0.47 H new ATOM 0 HD12 LEU B 19 5.172 5.580 -3.552 1.00 0.47 H new ATOM 0 HD13 LEU B 19 3.802 5.988 -2.491 1.00 0.47 H new ATOM 0 HD21 LEU B 19 2.161 7.263 -4.778 1.00 0.40 H new ATOM 0 HD22 LEU B 19 2.319 8.065 -3.197 1.00 0.40 H new ATOM 0 HD23 LEU B 19 2.800 8.921 -4.680 1.00 0.40 H new ATOM 321 N ILE B 20 2.366 9.310 -1.494 1.00 0.33 N ATOM 322 CA ILE B 20 1.269 10.262 -1.309 1.00 0.36 C ATOM 323 C ILE B 20 1.597 11.168 -0.124 1.00 0.42 C ATOM 324 O ILE B 20 1.287 12.360 -0.118 1.00 0.46 O ATOM 325 CB ILE B 20 -0.086 9.548 -1.073 1.00 0.44 C ATOM 326 CG1 ILE B 20 -0.585 8.924 -2.375 1.00 0.46 C ATOM 327 CG2 ILE B 20 -1.131 10.504 -0.506 1.00 0.57 C ATOM 328 CD1 ILE B 20 -0.663 9.908 -3.521 1.00 0.52 C ATOM 0 H ILE B 20 2.088 8.329 -1.479 1.00 0.33 H new ATOM 0 HA ILE B 20 1.167 10.851 -2.221 1.00 0.36 H new ATOM 0 HB ILE B 20 0.073 8.759 -0.338 1.00 0.44 H new ATOM 0 HG12 ILE B 20 0.077 8.105 -2.654 1.00 0.46 H new ATOM 0 HG13 ILE B 20 -1.572 8.493 -2.208 1.00 0.46 H new ATOM 0 HG21 ILE B 20 -2.068 9.969 -0.353 1.00 0.57 H new ATOM 0 HG22 ILE B 20 -0.781 10.902 0.446 1.00 0.57 H new ATOM 0 HG23 ILE B 20 -1.291 11.324 -1.206 1.00 0.57 H new ATOM 0 HD11 ILE B 20 -1.024 9.398 -4.414 1.00 0.52 H new ATOM 0 HD12 ILE B 20 -1.348 10.715 -3.261 1.00 0.52 H new ATOM 0 HD13 ILE B 20 0.327 10.321 -3.714 1.00 0.52 H new ATOM 340 N SER B 21 2.288 10.587 0.854 1.00 0.45 N ATOM 341 CA SER B 21 2.725 11.325 2.037 1.00 0.55 C ATOM 342 C SER B 21 3.866 12.260 1.687 1.00 0.54 C ATOM 343 O SER B 21 3.852 13.441 2.034 1.00 0.58 O ATOM 344 CB SER B 21 3.226 10.373 3.097 1.00 0.63 C ATOM 345 OG SER B 21 2.187 9.554 3.605 1.00 0.68 O ATOM 0 H SER B 21 2.558 9.603 0.850 1.00 0.45 H new ATOM 0 HA SER B 21 1.869 11.890 2.406 1.00 0.55 H new ATOM 0 HB2 SER B 21 4.012 9.744 2.678 1.00 0.63 H new ATOM 0 HB3 SER B 21 3.673 10.941 3.913 1.00 0.63 H new ATOM 0 HG SER B 21 1.988 8.841 2.962 1.00 0.68 H new ATOM 351 N LYS B 22 4.860 11.702 0.995 1.00 0.54 N ATOM 352 CA LYS B 22 6.025 12.445 0.573 1.00 0.59 C ATOM 353 C LYS B 22 5.605 13.642 -0.268 1.00 0.56 C ATOM 354 O LYS B 22 6.169 14.728 -0.148 1.00 0.64 O ATOM 355 CB LYS B 22 6.934 11.523 -0.231 1.00 0.63 C ATOM 356 CG LYS B 22 8.375 11.537 0.235 1.00 0.82 C ATOM 357 CD LYS B 22 8.489 10.989 1.648 1.00 0.93 C ATOM 358 CE LYS B 22 9.918 11.037 2.156 1.00 1.16 C ATOM 359 NZ LYS B 22 10.417 12.435 2.257 1.00 1.27 N ATOM 0 H LYS B 22 4.870 10.721 0.716 1.00 0.54 H new ATOM 0 HA LYS B 22 6.563 12.814 1.446 1.00 0.59 H new ATOM 0 HB2 LYS B 22 6.551 10.504 -0.170 1.00 0.63 H new ATOM 0 HB3 LYS B 22 6.897 11.815 -1.281 1.00 0.63 H new ATOM 0 HG2 LYS B 22 8.987 10.941 -0.442 1.00 0.82 H new ATOM 0 HG3 LYS B 22 8.763 12.555 0.202 1.00 0.82 H new ATOM 0 HD2 LYS B 22 7.847 11.565 2.314 1.00 0.93 H new ATOM 0 HD3 LYS B 22 8.130 9.960 1.669 1.00 0.93 H new ATOM 0 HE2 LYS B 22 9.973 10.559 3.134 1.00 1.16 H new ATOM 0 HE3 LYS B 22 10.562 10.468 1.486 1.00 1.16 H new ATOM 0 HZ1 LYS B 22 11.282 12.454 2.835 1.00 1.27 H new ATOM 0 HZ2 LYS B 22 10.628 12.798 1.306 1.00 1.27 H new ATOM 0 HZ3 LYS B 22 9.690 13.032 2.702 1.00 1.27 H new