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= 0.0356 USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 92:sc= 1.2 USER MOD Single : B 21 SER OG : rot 95:sc= 1.25 USER MOD Single : B 22 LYS NZ :NH3+ 168:sc=-0.00967 (180deg=-0.188) USER MOD ----------------------------------------------------------------- ATOM 40 N MET B 3 -0.550 -15.768 -0.493 1.00 1.04 N ATOM 41 CA MET B 3 -1.017 -14.386 -0.350 1.00 0.88 C ATOM 42 C MET B 3 0.005 -13.371 -0.889 1.00 0.74 C ATOM 43 O MET B 3 -0.071 -12.182 -0.575 1.00 0.71 O ATOM 44 CB MET B 3 -1.299 -14.080 1.120 1.00 0.83 C ATOM 45 CG MET B 3 -0.077 -14.238 2.008 1.00 0.81 C ATOM 46 SD MET B 3 -0.323 -13.553 3.656 1.00 1.27 S ATOM 47 CE MET B 3 1.261 -13.903 4.417 1.00 1.62 C ATOM 0 HA MET B 3 -1.930 -14.292 -0.938 1.00 0.88 H new ATOM 0 HB2 MET B 3 -1.674 -13.060 1.207 1.00 0.83 H new ATOM 0 HB3 MET B 3 -2.088 -14.741 1.477 1.00 0.83 H new ATOM 0 HG2 MET B 3 0.172 -15.296 2.092 1.00 0.81 H new ATOM 0 HG3 MET B 3 0.775 -13.747 1.538 1.00 0.81 H new ATOM 0 HE1 MET B 3 1.260 -13.536 5.443 1.00 1.62 H new ATOM 0 HE2 MET B 3 1.435 -14.979 4.416 1.00 1.62 H new ATOM 0 HE3 MET B 3 2.052 -13.407 3.855 1.00 1.62 H new ATOM 57 N THR B 4 0.958 -13.847 -1.692 1.00 0.80 N ATOM 58 CA THR B 4 2.002 -12.985 -2.270 1.00 0.81 C ATOM 59 C THR B 4 1.407 -11.785 -3.021 1.00 0.80 C ATOM 60 O THR B 4 1.902 -10.665 -2.908 1.00 0.78 O ATOM 61 CB THR B 4 2.944 -13.771 -3.219 1.00 1.03 C ATOM 62 OG1 THR B 4 3.888 -12.881 -3.832 1.00 1.15 O ATOM 63 CG2 THR B 4 2.162 -14.504 -4.302 1.00 1.19 C ATOM 0 H THR B 4 1.032 -14.828 -1.960 1.00 0.80 H new ATOM 0 HA THR B 4 2.585 -12.615 -1.427 1.00 0.81 H new ATOM 0 HB THR B 4 3.473 -14.510 -2.617 1.00 1.03 H new ATOM 0 HG1 THR B 4 4.478 -13.389 -4.427 1.00 1.15 H new ATOM 0 HG21 THR B 4 2.854 -15.044 -4.948 1.00 1.19 H new ATOM 0 HG22 THR B 4 1.473 -15.210 -3.838 1.00 1.19 H new ATOM 0 HG23 THR B 4 1.599 -13.783 -4.895 1.00 1.19 H new ATOM 71 N LEU B 5 0.333 -12.020 -3.768 1.00 0.88 N ATOM 72 CA LEU B 5 -0.332 -10.951 -4.514 1.00 0.95 C ATOM 73 C LEU B 5 -0.979 -9.941 -3.561 1.00 0.84 C ATOM 74 O LEU B 5 -0.891 -8.729 -3.759 1.00 0.84 O ATOM 75 CB LEU B 5 -1.392 -11.540 -5.449 1.00 1.13 C ATOM 76 CG LEU B 5 -0.866 -12.538 -6.485 1.00 1.30 C ATOM 77 CD1 LEU B 5 -2.011 -13.130 -7.290 1.00 1.50 C ATOM 78 CD2 LEU B 5 0.143 -11.868 -7.408 1.00 1.41 C ATOM 0 H LEU B 5 -0.097 -12.939 -3.874 1.00 0.88 H new ATOM 0 HA LEU B 5 0.420 -10.432 -5.108 1.00 0.95 H new ATOM 0 HB2 LEU B 5 -2.152 -12.035 -4.844 1.00 1.13 H new ATOM 0 HB3 LEU B 5 -1.885 -10.722 -5.974 1.00 1.13 H new ATOM 0 HG LEU B 5 -0.365 -13.348 -5.955 1.00 1.30 H new ATOM 0 HD11 LEU B 5 -1.616 -13.836 -8.020 1.00 1.50 H new ATOM 0 HD12 LEU B 5 -2.698 -13.647 -6.620 1.00 1.50 H new ATOM 0 HD13 LEU B 5 -2.542 -12.332 -7.808 1.00 1.50 H new ATOM 0 HD21 LEU B 5 0.506 -12.592 -8.137 1.00 1.41 H new ATOM 0 HD22 LEU B 5 -0.335 -11.038 -7.928 1.00 1.41 H new ATOM 0 HD23 LEU B 5 0.981 -11.494 -6.820 1.00 1.41 H new ATOM 90 N CYS B 6 -1.627 -10.454 -2.520 1.00 0.78 N ATOM 91 CA CYS B 6 -2.289 -9.609 -1.534 1.00 0.75 C ATOM 92 C CYS B 6 -1.305 -8.748 -0.764 1.00 0.63 C ATOM 93 O CYS B 6 -1.491 -7.546 -0.678 1.00 0.67 O ATOM 94 CB CYS B 6 -3.030 -10.442 -0.529 1.00 0.79 C ATOM 95 SG CYS B 6 -4.119 -11.700 -1.238 1.00 0.95 S ATOM 0 H CYS B 6 -1.708 -11.454 -2.338 1.00 0.78 H new ATOM 0 HA CYS B 6 -2.972 -8.972 -2.096 1.00 0.75 H new ATOM 0 HB2 CYS B 6 -2.305 -10.934 0.119 1.00 0.79 H new ATOM 0 HB3 CYS B 6 -3.625 -9.781 0.102 1.00 0.79 H new ATOM 0 HG CYS B 6 -4.703 -12.358 -0.281 1.00 0.95 H new ATOM 101 N ILE B 7 -0.260 -9.360 -0.196 1.00 0.54 N ATOM 102 CA ILE B 7 0.734 -8.592 0.555 1.00 0.49 C ATOM 103 C ILE B 7 1.350 -7.557 -0.362 1.00 0.50 C ATOM 104 O ILE B 7 1.589 -6.424 0.048 1.00 0.51 O ATOM 105 CB ILE B 7 1.825 -9.480 1.212 1.00 0.53 C ATOM 106 CG1 ILE B 7 2.777 -8.620 2.053 1.00 0.60 C ATOM 107 CG2 ILE B 7 2.601 -10.269 0.167 1.00 0.63 C ATOM 108 CD1 ILE B 7 3.816 -9.419 2.813 1.00 0.76 C ATOM 0 H ILE B 7 -0.084 -10.364 -0.241 1.00 0.54 H new ATOM 0 HA ILE B 7 0.222 -8.101 1.382 1.00 0.49 H new ATOM 0 HB ILE B 7 1.327 -10.196 1.866 1.00 0.53 H new ATOM 0 HG12 ILE B 7 3.285 -7.911 1.399 1.00 0.60 H new ATOM 0 HG13 ILE B 7 2.192 -8.035 2.763 1.00 0.60 H new ATOM 0 HG21 ILE B 7 3.357 -10.880 0.660 1.00 0.63 H new ATOM 0 HG22 ILE B 7 1.917 -10.913 -0.385 1.00 0.63 H new ATOM 0 HG23 ILE B 7 3.086 -9.579 -0.524 1.00 0.63 H new ATOM 0 HD11 ILE B 7 4.451 -8.741 3.383 1.00 0.76 H new ATOM 0 HD12 ILE B 7 3.318 -10.109 3.494 1.00 0.76 H new ATOM 0 HD13 ILE B 7 4.428 -9.983 2.109 1.00 0.76 H new ATOM 120 N SER B 8 1.514 -7.926 -1.631 1.00 0.57 N ATOM 121 CA SER B 8 2.011 -6.995 -2.624 1.00 0.63 C ATOM 122 C SER B 8 1.027 -5.839 -2.757 1.00 0.64 C ATOM 123 O SER B 8 1.410 -4.725 -3.091 1.00 0.66 O ATOM 124 CB SER B 8 2.205 -7.665 -3.986 1.00 0.77 C ATOM 125 OG SER B 8 2.574 -6.713 -4.973 1.00 0.89 O ATOM 0 H SER B 8 1.309 -8.859 -1.988 1.00 0.57 H new ATOM 0 HA SER B 8 2.984 -6.632 -2.294 1.00 0.63 H new ATOM 0 HB2 SER B 8 2.974 -8.433 -3.911 1.00 0.77 H new ATOM 0 HB3 SER B 8 1.283 -8.165 -4.284 1.00 0.77 H new ATOM 0 HG SER B 8 2.694 -7.165 -5.834 1.00 0.89 H new ATOM 131 N VAL B 9 -0.249 -6.095 -2.469 1.00 0.67 N ATOM 132 CA VAL B 9 -1.238 -5.049 -2.546 1.00 0.76 C ATOM 133 C VAL B 9 -1.335 -4.285 -1.233 1.00 0.73 C ATOM 134 O VAL B 9 -1.562 -3.079 -1.232 1.00 0.81 O ATOM 135 CB VAL B 9 -2.599 -5.631 -2.975 1.00 0.90 C ATOM 136 CG1 VAL B 9 -3.754 -4.920 -2.303 1.00 1.03 C ATOM 137 CG2 VAL B 9 -2.743 -5.577 -4.488 1.00 1.07 C ATOM 0 H VAL B 9 -0.607 -7.007 -2.185 1.00 0.67 H new ATOM 0 HA VAL B 9 -0.927 -4.332 -3.306 1.00 0.76 H new ATOM 0 HB VAL B 9 -2.629 -6.672 -2.654 1.00 0.90 H new ATOM 0 HG11 VAL B 9 -4.694 -5.361 -2.633 1.00 1.03 H new ATOM 0 HG12 VAL B 9 -3.665 -5.023 -1.222 1.00 1.03 H new ATOM 0 HG13 VAL B 9 -3.736 -3.863 -2.570 1.00 1.03 H new ATOM 0 HG21 VAL B 9 -3.709 -5.991 -4.777 1.00 1.07 H new ATOM 0 HG22 VAL B 9 -2.677 -4.542 -4.823 1.00 1.07 H new ATOM 0 HG23 VAL B 9 -1.946 -6.159 -4.950 1.00 1.07 H new ATOM 147 N LEU B 10 -1.095 -4.968 -0.123 1.00 0.67 N ATOM 148 CA LEU B 10 -1.110 -4.311 1.177 1.00 0.72 C ATOM 149 C LEU B 10 0.026 -3.317 1.192 1.00 0.68 C ATOM 150 O LEU B 10 -0.070 -2.216 1.744 1.00 0.77 O ATOM 151 CB LEU B 10 -0.919 -5.315 2.313 1.00 0.71 C ATOM 152 CG LEU B 10 -1.691 -6.617 2.157 1.00 0.73 C ATOM 153 CD1 LEU B 10 -1.363 -7.571 3.296 1.00 0.76 C ATOM 154 CD2 LEU B 10 -3.191 -6.355 2.095 1.00 0.90 C ATOM 0 H LEU B 10 -0.889 -5.967 -0.095 1.00 0.67 H new ATOM 0 HA LEU B 10 -2.073 -3.823 1.328 1.00 0.72 H new ATOM 0 HB2 LEU B 10 0.143 -5.547 2.398 1.00 0.71 H new ATOM 0 HB3 LEU B 10 -1.218 -4.843 3.249 1.00 0.71 H new ATOM 0 HG LEU B 10 -1.388 -7.081 1.218 1.00 0.73 H new ATOM 0 HD11 LEU B 10 -1.924 -8.497 3.168 1.00 0.76 H new ATOM 0 HD12 LEU B 10 -0.295 -7.790 3.291 1.00 0.76 H new ATOM 0 HD13 LEU B 10 -1.634 -7.110 4.246 1.00 0.76 H new ATOM 0 HD21 LEU B 10 -3.721 -7.301 1.983 1.00 0.90 H new ATOM 0 HD22 LEU B 10 -3.513 -5.865 3.014 1.00 0.90 H new ATOM 0 HD23 LEU B 10 -3.413 -5.712 1.243 1.00 0.90 H new ATOM 166 N LEU B 11 1.096 -3.708 0.520 1.00 0.58 N ATOM 167 CA LEU B 11 2.247 -2.843 0.413 1.00 0.58 C ATOM 168 C LEU B 11 2.055 -1.852 -0.708 1.00 0.59 C ATOM 169 O LEU B 11 2.473 -0.719 -0.585 1.00 0.62 O ATOM 170 CB LEU B 11 3.560 -3.593 0.261 1.00 0.56 C ATOM 171 CG LEU B 11 3.664 -4.591 -0.894 1.00 0.55 C ATOM 172 CD1 LEU B 11 4.163 -3.906 -2.161 1.00 0.61 C ATOM 173 CD2 LEU B 11 4.593 -5.736 -0.518 1.00 0.62 C ATOM 0 H LEU B 11 1.187 -4.608 0.048 1.00 0.58 H new ATOM 0 HA LEU B 11 2.321 -2.307 1.359 1.00 0.58 H new ATOM 0 HB2 LEU B 11 4.357 -2.859 0.146 1.00 0.56 H new ATOM 0 HB3 LEU B 11 3.752 -4.130 1.190 1.00 0.56 H new ATOM 0 HG LEU B 11 2.669 -4.990 -1.089 1.00 0.55 H new ATOM 0 HD11 LEU B 11 4.229 -4.636 -2.968 1.00 0.61 H new ATOM 0 HD12 LEU B 11 3.469 -3.114 -2.444 1.00 0.61 H new ATOM 0 HD13 LEU B 11 5.148 -3.477 -1.979 1.00 0.61 H new ATOM 0 HD21 LEU B 11 4.658 -6.439 -1.348 1.00 0.62 H new ATOM 0 HD22 LEU B 11 5.585 -5.342 -0.297 1.00 0.62 H new ATOM 0 HD23 LEU B 11 4.202 -6.248 0.361 1.00 0.62 H new ATOM 185 N ALA B 12 1.386 -2.254 -1.793 1.00 0.61 N ATOM 186 CA ALA B 12 1.129 -1.310 -2.869 1.00 0.68 C ATOM 187 C ALA B 12 0.316 -0.169 -2.295 1.00 0.75 C ATOM 188 O ALA B 12 0.563 0.995 -2.596 1.00 0.78 O ATOM 189 CB ALA B 12 0.408 -1.966 -4.038 1.00 0.77 C ATOM 0 H ALA B 12 1.025 -3.196 -1.942 1.00 0.61 H new ATOM 0 HA ALA B 12 2.074 -0.940 -3.267 1.00 0.68 H new ATOM 0 HB1 ALA B 12 0.235 -1.227 -4.820 1.00 0.77 H new ATOM 0 HB2 ALA B 12 1.020 -2.777 -4.434 1.00 0.77 H new ATOM 0 HB3 ALA B 12 -0.548 -2.365 -3.698 1.00 0.77 H new ATOM 195 N LEU B 13 -0.607 -0.515 -1.399 1.00 0.81 N ATOM 196 CA LEU B 13 -1.399 0.490 -0.718 1.00 0.92 C ATOM 197 C LEU B 13 -0.492 1.304 0.206 1.00 0.90 C ATOM 198 O LEU B 13 -0.468 2.534 0.147 1.00 0.95 O ATOM 199 CB LEU B 13 -2.512 -0.175 0.082 1.00 1.01 C ATOM 200 CG LEU B 13 -3.536 -0.935 -0.756 1.00 1.09 C ATOM 201 CD1 LEU B 13 -4.279 -1.934 0.107 1.00 1.16 C ATOM 202 CD2 LEU B 13 -4.508 0.029 -1.419 1.00 1.24 C ATOM 0 H LEU B 13 -0.819 -1.477 -1.134 1.00 0.81 H new ATOM 0 HA LEU B 13 -1.854 1.155 -1.452 1.00 0.92 H new ATOM 0 HB2 LEU B 13 -2.064 -0.865 0.797 1.00 1.01 H new ATOM 0 HB3 LEU B 13 -3.032 0.589 0.660 1.00 1.01 H new ATOM 0 HG LEU B 13 -3.009 -1.478 -1.541 1.00 1.09 H new ATOM 0 HD11 LEU B 13 -5.007 -2.470 -0.502 1.00 1.16 H new ATOM 0 HD12 LEU B 13 -3.570 -2.643 0.534 1.00 1.16 H new ATOM 0 HD13 LEU B 13 -4.795 -1.408 0.910 1.00 1.16 H new ATOM 0 HD21 LEU B 13 -5.230 -0.533 -2.012 1.00 1.24 H new ATOM 0 HD22 LEU B 13 -5.033 0.600 -0.653 1.00 1.24 H new ATOM 0 HD23 LEU B 13 -3.958 0.711 -2.068 1.00 1.24 H new ATOM 214 N THR B 14 0.281 0.597 1.037 1.00 0.85 N ATOM 215 CA THR B 14 1.211 1.220 1.955 1.00 0.87 C ATOM 216 C THR B 14 2.193 2.145 1.228 1.00 0.83 C ATOM 217 O THR B 14 2.306 3.324 1.565 1.00 0.91 O ATOM 218 CB THR B 14 1.998 0.147 2.716 1.00 0.86 C ATOM 219 OG1 THR B 14 1.107 -0.704 3.448 1.00 0.92 O ATOM 220 CG2 THR B 14 2.966 0.793 3.664 1.00 0.96 C ATOM 0 H THR B 14 0.272 -0.422 1.084 1.00 0.85 H new ATOM 0 HA THR B 14 0.627 1.821 2.653 1.00 0.87 H new ATOM 0 HB THR B 14 2.548 -0.454 1.992 1.00 0.86 H new ATOM 0 HG1 THR B 14 0.870 -1.480 2.898 1.00 0.92 H new ATOM 0 HG21 THR B 14 3.520 0.022 4.200 1.00 0.96 H new ATOM 0 HG22 THR B 14 3.662 1.417 3.104 1.00 0.96 H new ATOM 0 HG23 THR B 14 2.420 1.409 4.378 1.00 0.96 H new ATOM 228 N VAL B 15 2.893 1.623 0.216 1.00 0.73 N ATOM 229 CA VAL B 15 3.817 2.423 -0.536 1.00 0.71 C ATOM 230 C VAL B 15 3.108 3.602 -1.186 1.00 0.75 C ATOM 231 O VAL B 15 3.591 4.731 -1.123 1.00 0.79 O ATOM 232 CB VAL B 15 4.510 1.609 -1.615 1.00 0.65 C ATOM 233 CG1 VAL B 15 5.360 2.538 -2.419 1.00 0.68 C ATOM 234 CG2 VAL B 15 5.338 0.491 -1.007 1.00 0.65 C ATOM 0 H VAL B 15 2.826 0.651 -0.087 1.00 0.73 H new ATOM 0 HA VAL B 15 4.566 2.788 0.167 1.00 0.71 H new ATOM 0 HB VAL B 15 3.770 1.135 -2.259 1.00 0.65 H new ATOM 0 HG11 VAL B 15 5.870 1.978 -3.203 1.00 0.68 H new ATOM 0 HG12 VAL B 15 4.732 3.306 -2.871 1.00 0.68 H new ATOM 0 HG13 VAL B 15 6.098 3.009 -1.770 1.00 0.68 H new ATOM 0 HG21 VAL B 15 5.823 -0.076 -1.802 1.00 0.65 H new ATOM 0 HG22 VAL B 15 6.096 0.916 -0.349 1.00 0.65 H new ATOM 0 HG23 VAL B 15 4.690 -0.171 -0.433 1.00 0.65 H new ATOM 244 N PHE B 16 1.949 3.341 -1.791 1.00 0.78 N ATOM 245 CA PHE B 16 1.169 4.413 -2.416 1.00 0.85 C ATOM 246 C PHE B 16 0.928 5.522 -1.393 1.00 0.93 C ATOM 247 O PHE B 16 0.985 6.707 -1.707 1.00 0.96 O ATOM 248 CB PHE B 16 -0.165 3.884 -2.955 1.00 0.94 C ATOM 249 CG PHE B 16 -1.007 4.928 -3.636 1.00 1.10 C ATOM 250 CD1 PHE B 16 -0.532 5.607 -4.747 1.00 1.19 C ATOM 251 CD2 PHE B 16 -2.275 5.227 -3.164 1.00 1.29 C ATOM 252 CE1 PHE B 16 -1.306 6.565 -5.373 1.00 1.43 C ATOM 253 CE2 PHE B 16 -3.053 6.184 -3.787 1.00 1.51 C ATOM 254 CZ PHE B 16 -2.568 6.854 -4.892 1.00 1.56 C ATOM 0 H PHE B 16 1.533 2.412 -1.862 1.00 0.78 H new ATOM 0 HA PHE B 16 1.732 4.811 -3.261 1.00 0.85 H new ATOM 0 HB2 PHE B 16 0.034 3.076 -3.659 1.00 0.94 H new ATOM 0 HB3 PHE B 16 -0.734 3.455 -2.130 1.00 0.94 H new ATOM 0 HD1 PHE B 16 0.454 5.385 -5.128 1.00 1.19 H new ATOM 0 HD2 PHE B 16 -2.660 4.706 -2.300 1.00 1.29 H new ATOM 0 HE1 PHE B 16 -0.925 7.087 -6.238 1.00 1.43 H new ATOM 0 HE2 PHE B 16 -4.040 6.408 -3.410 1.00 1.51 H new ATOM 0 HZ PHE B 16 -3.174 7.603 -5.380 1.00 1.56 H new ATOM 264 N LEU B 17 0.701 5.126 -0.154 1.00 0.98 N ATOM 265 CA LEU B 17 0.507 6.081 0.915 1.00 1.09 C ATOM 266 C LEU B 17 1.828 6.764 1.283 1.00 1.07 C ATOM 267 O LEU B 17 1.839 7.948 1.621 1.00 1.14 O ATOM 268 CB LEU B 17 -0.081 5.387 2.138 1.00 1.17 C ATOM 269 CG LEU B 17 -1.451 4.753 1.916 1.00 1.24 C ATOM 270 CD1 LEU B 17 -1.706 3.685 2.961 1.00 1.26 C ATOM 271 CD2 LEU B 17 -2.543 5.811 1.952 1.00 1.43 C ATOM 0 H LEU B 17 0.647 4.149 0.134 1.00 0.98 H new ATOM 0 HA LEU B 17 -0.189 6.845 0.569 1.00 1.09 H new ATOM 0 HB2 LEU B 17 0.613 4.614 2.468 1.00 1.17 H new ATOM 0 HB3 LEU B 17 -0.159 6.112 2.948 1.00 1.17 H new ATOM 0 HG LEU B 17 -1.464 4.287 0.931 1.00 1.24 H new ATOM 0 HD11 LEU B 17 -2.686 3.239 2.794 1.00 1.26 H new ATOM 0 HD12 LEU B 17 -0.939 2.914 2.888 1.00 1.26 H new ATOM 0 HD13 LEU B 17 -1.676 4.133 3.954 1.00 1.26 H new ATOM 0 HD21 LEU B 17 -3.512 5.339 1.792 1.00 1.43 H new ATOM 0 HD22 LEU B 17 -2.537 6.307 2.923 1.00 1.43 H new ATOM 0 HD23 LEU B 17 -2.363 6.546 1.168 1.00 1.43 H new ATOM 283 N LEU B 18 2.955 6.038 1.192 1.00 0.99 N ATOM 284 CA LEU B 18 4.226 6.596 1.507 1.00 1.01 C ATOM 285 C LEU B 18 4.558 7.695 0.519 1.00 0.98 C ATOM 286 O LEU B 18 4.948 8.804 0.892 1.00 1.06 O ATOM 287 CB LEU B 18 5.215 5.435 1.473 1.00 0.97 C ATOM 288 CG LEU B 18 6.227 5.385 0.337 1.00 0.89 C ATOM 289 CD1 LEU B 18 7.247 6.494 0.474 1.00 0.98 C ATOM 290 CD2 LEU B 18 6.922 4.033 0.307 1.00 0.88 C ATOM 0 H LEU B 18 2.983 5.061 0.899 1.00 0.99 H new ATOM 0 HA LEU B 18 4.254 7.065 2.490 1.00 1.01 H new ATOM 0 HB2 LEU B 18 5.769 5.442 2.412 1.00 0.97 H new ATOM 0 HB3 LEU B 18 4.641 4.509 1.448 1.00 0.97 H new ATOM 0 HG LEU B 18 5.691 5.527 -0.602 1.00 0.89 H new ATOM 0 HD11 LEU B 18 7.959 6.437 -0.349 1.00 0.98 H new ATOM 0 HD12 LEU B 18 6.741 7.459 0.450 1.00 0.98 H new ATOM 0 HD13 LEU B 18 7.777 6.386 1.420 1.00 0.98 H new ATOM 0 HD21 LEU B 18 7.643 4.012 -0.511 1.00 0.88 H new ATOM 0 HD22 LEU B 18 7.440 3.869 1.252 1.00 0.88 H new ATOM 0 HD23 LEU B 18 6.182 3.247 0.158 1.00 0.88 H new ATOM 302 N LEU B 19 4.395 7.370 -0.745 1.00 0.89 N ATOM 303 CA LEU B 19 4.673 8.323 -1.802 1.00 0.86 C ATOM 304 C LEU B 19 3.666 9.462 -1.785 1.00 0.94 C ATOM 305 O LEU B 19 4.050 10.619 -1.829 1.00 0.97 O ATOM 306 CB LEU B 19 4.750 7.631 -3.168 1.00 0.79 C ATOM 307 CG LEU B 19 3.628 6.642 -3.487 1.00 0.78 C ATOM 308 CD1 LEU B 19 2.453 7.335 -4.144 1.00 0.86 C ATOM 309 CD2 LEU B 19 4.142 5.528 -4.371 1.00 0.74 C ATOM 0 H LEU B 19 4.073 6.457 -1.067 1.00 0.89 H new ATOM 0 HA LEU B 19 5.654 8.762 -1.618 1.00 0.86 H new ATOM 0 HB2 LEU B 19 4.760 8.399 -3.941 1.00 0.79 H new ATOM 0 HB3 LEU B 19 5.701 7.102 -3.231 1.00 0.79 H new ATOM 0 HG LEU B 19 3.282 6.215 -2.546 1.00 0.78 H new ATOM 0 HD11 LEU B 19 1.673 6.604 -4.358 1.00 0.86 H new ATOM 0 HD12 LEU B 19 2.060 8.100 -3.474 1.00 0.86 H new ATOM 0 HD13 LEU B 19 2.779 7.801 -5.074 1.00 0.86 H new ATOM 0 HD21 LEU B 19 3.331 4.833 -4.589 1.00 0.74 H new ATOM 0 HD22 LEU B 19 4.520 5.948 -5.303 1.00 0.74 H new ATOM 0 HD23 LEU B 19 4.946 4.999 -3.859 1.00 0.74 H new ATOM 321 N ILE B 20 2.387 9.143 -1.671 1.00 1.00 N ATOM 322 CA ILE B 20 1.358 10.178 -1.604 1.00 1.11 C ATOM 323 C ILE B 20 1.623 11.095 -0.404 1.00 1.18 C ATOM 324 O ILE B 20 1.229 12.260 -0.392 1.00 1.27 O ATOM 325 CB ILE B 20 -0.072 9.581 -1.530 1.00 1.17 C ATOM 326 CG1 ILE B 20 -1.064 10.552 -2.157 1.00 1.29 C ATOM 327 CG2 ILE B 20 -0.480 9.264 -0.097 1.00 1.23 C ATOM 328 CD1 ILE B 20 -0.685 10.945 -3.564 1.00 1.34 C ATOM 0 H ILE B 20 2.035 8.187 -1.623 1.00 1.00 H new ATOM 0 HA ILE B 20 1.410 10.759 -2.525 1.00 1.11 H new ATOM 0 HB ILE B 20 -0.075 8.643 -2.085 1.00 1.17 H new ATOM 0 HG12 ILE B 20 -2.055 10.098 -2.166 1.00 1.29 H new ATOM 0 HG13 ILE B 20 -1.129 11.448 -1.539 1.00 1.29 H new ATOM 0 HG21 ILE B 20 -1.487 8.848 -0.089 1.00 1.23 H new ATOM 0 HG22 ILE B 20 0.215 8.540 0.327 1.00 1.23 H new ATOM 0 HG23 ILE B 20 -0.460 10.177 0.498 1.00 1.23 H new ATOM 0 HD11 ILE B 20 -1.427 11.638 -3.961 1.00 1.34 H new ATOM 0 HD12 ILE B 20 0.293 11.426 -3.556 1.00 1.34 H new ATOM 0 HD13 ILE B 20 -0.647 10.055 -4.193 1.00 1.34 H new ATOM 340 N SER B 21 2.332 10.552 0.588 1.00 1.18 N ATOM 341 CA SER B 21 2.698 11.315 1.782 1.00 1.28 C ATOM 342 C SER B 21 3.859 12.252 1.497 1.00 1.24 C ATOM 343 O SER B 21 3.754 13.465 1.649 1.00 1.25 O ATOM 344 CB SER B 21 3.136 10.383 2.897 1.00 1.34 C ATOM 345 OG SER B 21 2.042 9.689 3.471 1.00 1.42 O ATOM 0 H SER B 21 2.664 9.587 0.588 1.00 1.18 H new ATOM 0 HA SER B 21 1.817 11.884 2.077 1.00 1.28 H new ATOM 0 HB2 SER B 21 3.856 9.664 2.506 1.00 1.34 H new ATOM 0 HB3 SER B 21 3.646 10.958 3.670 1.00 1.34 H new ATOM 0 HG SER B 21 1.949 8.813 3.042 1.00 1.42 H new ATOM 351 N LYS B 22 4.983 11.661 1.100 1.00 1.22 N ATOM 352 CA LYS B 22 6.187 12.406 0.805 1.00 1.20 C ATOM 353 C LYS B 22 5.975 13.366 -0.360 1.00 1.15 C ATOM 354 O LYS B 22 6.443 14.505 -0.337 1.00 1.13 O ATOM 355 CB LYS B 22 7.301 11.419 0.477 1.00 1.24 C ATOM 356 CG LYS B 22 8.568 11.642 1.280 1.00 1.32 C ATOM 357 CD LYS B 22 8.315 11.405 2.760 1.00 1.40 C ATOM 358 CE LYS B 22 9.565 11.646 3.592 1.00 1.52 C ATOM 359 NZ LYS B 22 10.026 13.058 3.505 1.00 1.56 N ATOM 0 H LYS B 22 5.077 10.653 0.976 1.00 1.22 H new ATOM 0 HA LYS B 22 6.457 13.004 1.675 1.00 1.20 H new ATOM 0 HB2 LYS B 22 6.941 10.406 0.656 1.00 1.24 H new ATOM 0 HB3 LYS B 22 7.537 11.490 -0.585 1.00 1.24 H new ATOM 0 HG2 LYS B 22 9.351 10.970 0.928 1.00 1.32 H new ATOM 0 HG3 LYS B 22 8.928 12.659 1.126 1.00 1.32 H new ATOM 0 HD2 LYS B 22 7.518 12.064 3.103 1.00 1.40 H new ATOM 0 HD3 LYS B 22 7.970 10.382 2.911 1.00 1.40 H new ATOM 0 HE2 LYS B 22 9.362 11.394 4.633 1.00 1.52 H new ATOM 0 HE3 LYS B 22 10.361 10.983 3.252 1.00 1.52 H new ATOM 0 HZ1 LYS B 22 10.748 13.233 4.233 1.00 1.56 H new ATOM 0 HZ2 LYS B 22 10.434 13.233 2.564 1.00 1.56 H new ATOM 0 HZ3 LYS B 22 9.219 13.697 3.656 1.00 1.56 H new