USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 178 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 : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -10.9! C(o=-11!,f=-8.4!) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N PRO A 3 16.833 -7.311 -10.704 1.00 0.00 N ATOM 27 CA PRO A 3 16.770 -6.081 -9.877 1.00 0.00 C ATOM 28 C PRO A 3 15.748 -6.195 -8.748 1.00 0.00 C ATOM 29 O PRO A 3 15.902 -5.577 -7.694 1.00 0.00 O ATOM 30 CB PRO A 3 16.361 -5.004 -10.881 1.00 0.00 C ATOM 31 CG PRO A 3 15.720 -5.707 -12.011 1.00 0.00 C ATOM 32 CD PRO A 3 16.386 -7.058 -12.078 1.00 0.00 C ATOM 0 HA PRO A 3 17.715 -5.871 -9.375 1.00 0.00 H new ATOM 0 HB2 PRO A 3 15.673 -4.291 -10.427 1.00 0.00 H new ATOM 0 HB3 PRO A 3 17.229 -4.438 -11.218 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.646 -5.807 -11.852 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.855 -5.157 -12.942 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.692 -7.827 -12.418 1.00 0.00 H new ATOM 0 HD3 PRO A 3 17.224 -7.054 -12.775 1.00 0.00 H new ATOM 40 N VAL A 4 14.705 -6.986 -8.978 1.00 0.00 N ATOM 41 CA VAL A 4 13.663 -7.171 -7.973 1.00 0.00 C ATOM 42 C VAL A 4 14.242 -7.799 -6.709 1.00 0.00 C ATOM 43 O VAL A 4 13.989 -7.327 -5.599 1.00 0.00 O ATOM 44 CB VAL A 4 12.558 -8.072 -8.529 1.00 0.00 C ATOM 45 CG1 VAL A 4 11.568 -8.415 -7.414 1.00 0.00 C ATOM 46 CG2 VAL A 4 11.824 -7.341 -9.656 1.00 0.00 C ATOM 0 H VAL A 4 14.559 -7.505 -9.844 1.00 0.00 H new ATOM 0 HA VAL A 4 13.248 -6.195 -7.723 1.00 0.00 H new ATOM 0 HB VAL A 4 12.999 -8.990 -8.917 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.781 -9.057 -7.811 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.090 -8.935 -6.611 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.126 -7.498 -7.025 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.037 -7.982 -10.053 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.383 -6.423 -9.268 1.00 0.00 H new ATOM 0 HG23 VAL A 4 12.529 -7.097 -10.451 1.00 0.00 H new ATOM 56 N CYS A 5 15.027 -8.857 -6.884 1.00 0.00 N ATOM 57 CA CYS A 5 15.645 -9.534 -5.750 1.00 0.00 C ATOM 58 C CYS A 5 16.676 -8.633 -5.079 1.00 0.00 C ATOM 59 O CYS A 5 16.781 -8.598 -3.853 1.00 0.00 O ATOM 60 CB CYS A 5 16.315 -10.828 -6.215 1.00 0.00 C ATOM 61 SG CYS A 5 15.046 -12.034 -6.676 1.00 0.00 S ATOM 0 H CYS A 5 15.249 -9.262 -7.793 1.00 0.00 H new ATOM 0 HA CYS A 5 14.866 -9.770 -5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 5 16.967 -10.627 -7.065 1.00 0.00 H new ATOM 0 HB3 CYS A 5 16.943 -11.231 -5.420 1.00 0.00 H new ATOM 0 HG CYS A 5 15.616 -13.133 -7.073 1.00 0.00 H new ATOM 66 N ALA A 6 17.440 -7.911 -5.892 1.00 0.00 N ATOM 67 CA ALA A 6 18.467 -7.016 -5.369 1.00 0.00 C ATOM 68 C ALA A 6 17.839 -5.914 -4.519 1.00 0.00 C ATOM 69 O ALA A 6 18.369 -5.552 -3.469 1.00 0.00 O ATOM 70 CB ALA A 6 19.251 -6.389 -6.524 1.00 0.00 C ATOM 0 H ALA A 6 17.369 -7.927 -6.909 1.00 0.00 H new ATOM 0 HA ALA A 6 19.144 -7.598 -4.744 1.00 0.00 H new ATOM 0 HB1 ALA A 6 20.016 -5.722 -6.125 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.726 -7.175 -7.111 1.00 0.00 H new ATOM 0 HB3 ALA A 6 18.571 -5.822 -7.160 1.00 0.00 H new ATOM 76 N VAL A 7 16.706 -5.388 -4.978 1.00 0.00 N ATOM 77 CA VAL A 7 16.015 -4.333 -4.250 1.00 0.00 C ATOM 78 C VAL A 7 15.506 -4.849 -2.908 1.00 0.00 C ATOM 79 O VAL A 7 15.654 -4.187 -1.881 1.00 0.00 O ATOM 80 CB VAL A 7 14.841 -3.812 -5.081 1.00 0.00 C ATOM 81 CG1 VAL A 7 13.960 -2.915 -4.211 1.00 0.00 C ATOM 82 CG2 VAL A 7 15.373 -3.002 -6.266 1.00 0.00 C ATOM 0 H VAL A 7 16.251 -5.674 -5.845 1.00 0.00 H new ATOM 0 HA VAL A 7 16.719 -3.521 -4.067 1.00 0.00 H new ATOM 0 HB VAL A 7 14.255 -4.655 -5.449 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.123 -2.543 -4.802 1.00 0.00 H new ATOM 0 HG12 VAL A 7 13.580 -3.488 -3.365 1.00 0.00 H new ATOM 0 HG13 VAL A 7 14.548 -2.073 -3.844 1.00 0.00 H new ATOM 0 HG21 VAL A 7 14.536 -2.631 -6.858 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.959 -2.160 -5.897 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.003 -3.638 -6.888 1.00 0.00 H new ATOM 92 N ALA A 8 14.906 -6.036 -2.924 1.00 0.00 N ATOM 93 CA ALA A 8 14.378 -6.631 -1.703 1.00 0.00 C ATOM 94 C ALA A 8 15.509 -6.954 -0.731 1.00 0.00 C ATOM 95 O ALA A 8 15.371 -6.777 0.479 1.00 0.00 O ATOM 96 CB ALA A 8 13.605 -7.909 -2.035 1.00 0.00 C ATOM 0 H ALA A 8 14.774 -6.600 -3.763 1.00 0.00 H new ATOM 0 HA ALA A 8 13.706 -5.913 -1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.214 -8.347 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.778 -7.671 -2.704 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.271 -8.621 -2.521 1.00 0.00 H new ATOM 102 N ALA A 9 16.627 -7.431 -1.270 1.00 0.00 N ATOM 103 CA ALA A 9 17.777 -7.777 -0.443 1.00 0.00 C ATOM 104 C ALA A 9 18.333 -6.535 0.248 1.00 0.00 C ATOM 105 O ALA A 9 18.759 -6.593 1.402 1.00 0.00 O ATOM 106 CB ALA A 9 18.869 -8.416 -1.303 1.00 0.00 C ATOM 0 H ALA A 9 16.760 -7.586 -2.269 1.00 0.00 H new ATOM 0 HA ALA A 9 17.452 -8.488 0.317 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.723 -8.671 -0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 9 18.481 -9.320 -1.772 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.182 -7.713 -2.075 1.00 0.00 H new ATOM 123 N ALA A 11 16.697 -3.648 1.052 1.00 0.00 N ATOM 124 CA ALA A 11 15.796 -3.251 2.128 1.00 0.00 C ATOM 125 C ALA A 11 15.863 -4.250 3.279 1.00 0.00 C ATOM 126 O ALA A 11 15.986 -3.863 4.442 1.00 0.00 O ATOM 127 CB ALA A 11 14.360 -3.172 1.603 1.00 0.00 C ATOM 0 HA ALA A 11 16.105 -2.272 2.493 1.00 0.00 H new ATOM 0 HB1 ALA A 11 13.693 -2.875 2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 11 14.306 -2.437 0.800 1.00 0.00 H new ATOM 0 HB3 ALA A 11 14.057 -4.148 1.223 1.00 0.00 H new ATOM 133 N ALA A 12 15.785 -5.534 2.948 1.00 0.00 N ATOM 134 CA ALA A 12 15.840 -6.579 3.965 1.00 0.00 C ATOM 135 C ALA A 12 17.198 -6.580 4.661 1.00 0.00 C ATOM 136 O ALA A 12 17.285 -6.781 5.873 1.00 0.00 O ATOM 137 CB ALA A 12 15.593 -7.946 3.322 1.00 0.00 C ATOM 0 H ALA A 12 15.684 -5.875 1.992 1.00 0.00 H new ATOM 0 HA ALA A 12 15.066 -6.380 4.706 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.636 -8.721 4.087 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.610 -7.954 2.851 1.00 0.00 H new ATOM 0 HB3 ALA A 12 16.357 -8.137 2.569 1.00 0.00 H new ATOM 143 N ALA A 13 18.254 -6.356 3.887 1.00 0.00 N ATOM 144 CA ALA A 13 19.606 -6.332 4.438 1.00 0.00 C ATOM 145 C ALA A 13 19.769 -5.169 5.411 1.00 0.00 C ATOM 146 O ALA A 13 20.452 -5.288 6.432 1.00 0.00 O ATOM 147 CB ALA A 13 20.629 -6.205 3.309 1.00 0.00 C ATOM 0 H ALA A 13 18.202 -6.189 2.882 1.00 0.00 H new ATOM 0 HA ALA A 13 19.775 -7.265 4.976 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.635 -6.188 3.729 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.533 -7.055 2.633 1.00 0.00 H new ATOM 0 HB3 ALA A 13 20.450 -5.282 2.758 1.00 0.00 H new ATOM 153 N ALA A 14 19.140 -4.043 5.090 1.00 0.00 N ATOM 154 CA ALA A 14 19.221 -2.862 5.940 1.00 0.00 C ATOM 155 C ALA A 14 18.617 -3.150 7.311 1.00 0.00 C ATOM 156 O ALA A 14 19.112 -2.673 8.328 1.00 0.00 O ATOM 157 CB ALA A 14 18.480 -1.694 5.290 1.00 0.00 C ATOM 0 H ALA A 14 18.571 -3.924 4.252 1.00 0.00 H new ATOM 0 HA ALA A 14 20.271 -2.598 6.063 1.00 0.00 H new ATOM 0 HB1 ALA A 14 18.547 -0.817 5.934 1.00 0.00 H new ATOM 0 HB2 ALA A 14 18.931 -1.470 4.323 1.00 0.00 H new ATOM 0 HB3 ALA A 14 17.433 -1.961 5.149 1.00 0.00 H new ATOM 170 N ALA A 16 18.985 -4.893 9.580 1.00 0.00 N ATOM 171 CA ALA A 16 20.008 -4.881 10.618 1.00 0.00 C ATOM 172 C ALA A 16 21.056 -3.808 10.331 1.00 0.00 C ATOM 173 O ALA A 16 21.365 -2.982 11.188 1.00 0.00 O ATOM 174 CB ALA A 16 20.686 -6.250 10.700 1.00 0.00 C ATOM 0 HA ALA A 16 19.527 -4.656 11.570 1.00 0.00 H new ATOM 0 HB1 ALA A 16 21.449 -6.232 11.478 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.942 -7.011 10.938 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.150 -6.484 9.742 1.00 0.00 H new ATOM 180 N ALA A 17 21.610 -3.837 9.121 1.00 0.00 N ATOM 181 CA ALA A 17 22.632 -2.868 8.737 1.00 0.00 C ATOM 182 C ALA A 17 22.081 -1.447 8.787 1.00 0.00 C ATOM 183 O ALA A 17 22.682 -0.559 9.391 1.00 0.00 O ATOM 184 CB ALA A 17 23.129 -3.172 7.321 1.00 0.00 C ATOM 0 H ALA A 17 21.371 -4.514 8.396 1.00 0.00 H new ATOM 0 HA ALA A 17 23.459 -2.946 9.443 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.892 -2.446 7.039 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.555 -4.175 7.292 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.295 -3.112 6.622 1.00 0.00 H new ATOM 190 N CYS A 18 20.927 -1.241 8.160 1.00 0.00 N ATOM 191 CA CYS A 18 20.299 0.072 8.146 1.00 0.00 C ATOM 192 C CYS A 18 19.990 0.535 9.566 1.00 0.00 C ATOM 193 O CYS A 18 20.166 1.707 9.898 1.00 0.00 O ATOM 194 CB CYS A 18 19.005 0.022 7.331 1.00 0.00 C ATOM 195 SG CYS A 18 19.402 -0.163 5.575 1.00 0.00 S ATOM 0 H CYS A 18 20.411 -1.964 7.658 1.00 0.00 H new ATOM 0 HA CYS A 18 20.991 0.780 7.689 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.385 -0.811 7.664 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.428 0.933 7.490 1.00 0.00 H new ATOM 268 N ILE A 25 27.592 2.227 6.783 1.00 0.00 N ATOM 269 CA ILE A 25 27.101 3.217 5.832 1.00 0.00 C ATOM 270 C ILE A 25 28.161 4.285 5.573 1.00 0.00 C ATOM 271 O ILE A 25 28.364 4.711 4.437 1.00 0.00 O ATOM 272 CB ILE A 25 25.829 3.874 6.376 1.00 0.00 C ATOM 273 CG1 ILE A 25 24.926 4.282 5.208 1.00 0.00 C ATOM 274 CG2 ILE A 25 26.198 5.117 7.191 1.00 0.00 C ATOM 275 CD1 ILE A 25 25.662 5.284 4.317 1.00 0.00 C ATOM 0 HA ILE A 25 26.876 2.713 4.892 1.00 0.00 H new ATOM 0 HB ILE A 25 25.303 3.165 7.015 1.00 0.00 H new ATOM 0 HG12 ILE A 25 24.644 3.403 4.628 1.00 0.00 H new ATOM 0 HG13 ILE A 25 24.004 4.724 5.585 1.00 0.00 H new ATOM 0 HG21 ILE A 25 25.291 5.582 7.576 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.840 4.829 8.023 1.00 0.00 H new ATOM 0 HG23 ILE A 25 26.726 5.826 6.554 1.00 0.00 H new ATOM 0 HD11 ILE A 25 25.018 5.573 3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 25 25.921 6.168 4.900 1.00 0.00 H new ATOM 0 HD13 ILE A 25 26.572 4.826 3.929 1.00 0.00 H new ATOM 287 N PHE A 26 28.829 4.713 6.637 1.00 0.00 N ATOM 288 CA PHE A 26 29.867 5.734 6.520 1.00 0.00 C ATOM 289 C PHE A 26 30.995 5.244 5.616 1.00 0.00 C ATOM 290 O PHE A 26 31.479 5.982 4.760 1.00 0.00 O ATOM 291 CB PHE A 26 30.427 6.077 7.902 1.00 0.00 C ATOM 292 CG PHE A 26 31.513 7.117 7.764 1.00 0.00 C ATOM 293 CD1 PHE A 26 31.177 8.453 7.508 1.00 0.00 C ATOM 294 CD2 PHE A 26 32.857 6.745 7.887 1.00 0.00 C ATOM 295 CE1 PHE A 26 32.185 9.416 7.381 1.00 0.00 C ATOM 296 CE2 PHE A 26 33.865 7.709 7.759 1.00 0.00 C ATOM 297 CZ PHE A 26 33.529 9.044 7.504 1.00 0.00 C ATOM 0 H PHE A 26 28.673 4.373 7.586 1.00 0.00 H new ATOM 0 HA PHE A 26 29.424 6.628 6.081 1.00 0.00 H new ATOM 0 HB2 PHE A 26 29.631 6.451 8.546 1.00 0.00 H new ATOM 0 HB3 PHE A 26 30.826 5.181 8.377 1.00 0.00 H new ATOM 0 HD1 PHE A 26 30.141 8.740 7.409 1.00 0.00 H new ATOM 0 HD2 PHE A 26 33.117 5.715 8.081 1.00 0.00 H new ATOM 0 HE1 PHE A 26 31.926 10.446 7.188 1.00 0.00 H new ATOM 0 HE2 PHE A 26 34.902 7.422 7.857 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.306 9.787 7.402 1.00 0.00 H new ATOM 307 N THR A 27 31.410 3.997 5.817 1.00 0.00 N ATOM 308 CA THR A 27 32.486 3.423 5.015 1.00 0.00 C ATOM 309 C THR A 27 32.109 3.421 3.539 1.00 0.00 C ATOM 310 O THR A 27 32.890 3.852 2.691 1.00 0.00 O ATOM 311 CB THR A 27 32.766 1.988 5.474 1.00 0.00 C ATOM 312 OG1 THR A 27 33.216 2.001 6.822 1.00 0.00 O ATOM 313 CG2 THR A 27 33.839 1.364 4.582 1.00 0.00 C ATOM 0 H THR A 27 31.022 3.369 6.521 1.00 0.00 H new ATOM 0 HA THR A 27 33.381 4.031 5.149 1.00 0.00 H new ATOM 0 HB THR A 27 31.851 1.400 5.402 1.00 0.00 H new ATOM 0 HG1 THR A 27 33.394 1.083 7.116 1.00 0.00 H new ATOM 0 HG21 THR A 27 34.037 0.344 4.910 1.00 0.00 H new ATOM 0 HG22 THR A 27 33.492 1.352 3.549 1.00 0.00 H new ATOM 0 HG23 THR A 27 34.755 1.951 4.650 1.00 0.00 H new ATOM 321 N GLY A 28 30.905 2.949 3.238 1.00 0.00 N ATOM 322 CA GLY A 28 30.432 2.912 1.858 1.00 0.00 C ATOM 323 C GLY A 28 30.274 4.324 1.302 1.00 0.00 C ATOM 324 O GLY A 28 30.632 4.594 0.157 1.00 0.00 O ATOM 0 H GLY A 28 30.242 2.589 3.925 1.00 0.00 H new ATOM 0 HA2 GLY A 28 31.135 2.350 1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 28 29.477 2.388 1.810 1.00 0.00 H new ATOM 328 N VAL A 29 29.744 5.227 2.125 1.00 0.00 N ATOM 329 CA VAL A 29 29.553 6.610 1.708 1.00 0.00 C ATOM 330 C VAL A 29 30.897 7.288 1.467 1.00 0.00 C ATOM 331 O VAL A 29 31.080 7.983 0.470 1.00 0.00 O ATOM 332 CB VAL A 29 28.777 7.375 2.782 1.00 0.00 C ATOM 333 CG1 VAL A 29 28.902 8.876 2.533 1.00 0.00 C ATOM 334 CG2 VAL A 29 27.300 6.974 2.725 1.00 0.00 C ATOM 0 H VAL A 29 29.442 5.025 3.078 1.00 0.00 H new ATOM 0 HA VAL A 29 28.986 6.615 0.777 1.00 0.00 H new ATOM 0 HB VAL A 29 29.185 7.134 3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.349 9.419 3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.952 9.165 2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.494 9.117 1.551 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.745 7.518 3.490 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.895 7.215 1.742 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.207 5.903 2.903 1.00 0.00 H new ATOM 355 N VAL A 31 33.754 5.644 1.135 1.00 0.00 N ATOM 356 CA VAL A 31 34.471 4.848 0.150 1.00 0.00 C ATOM 357 C VAL A 31 33.975 5.157 -1.259 1.00 0.00 C ATOM 358 O VAL A 31 34.767 5.303 -2.189 1.00 0.00 O ATOM 359 CB VAL A 31 34.289 3.359 0.448 1.00 0.00 C ATOM 360 CG1 VAL A 31 34.770 2.539 -0.748 1.00 0.00 C ATOM 361 CG2 VAL A 31 35.111 2.981 1.683 1.00 0.00 C ATOM 0 HA VAL A 31 35.530 5.101 0.209 1.00 0.00 H new ATOM 0 HB VAL A 31 33.235 3.153 0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 31 34.641 1.477 -0.537 1.00 0.00 H new ATOM 0 HG12 VAL A 31 34.189 2.807 -1.630 1.00 0.00 H new ATOM 0 HG13 VAL A 31 35.824 2.747 -0.931 1.00 0.00 H new ATOM 0 HG21 VAL A 31 34.981 1.920 1.896 1.00 0.00 H new ATOM 0 HG22 VAL A 31 36.165 3.188 1.496 1.00 0.00 H new ATOM 0 HG23 VAL A 31 34.773 3.566 2.538 1.00 0.00 H new ATOM 371 N VAL A 32 32.654 5.243 -1.411 1.00 0.00 N ATOM 372 CA VAL A 32 32.063 5.522 -2.712 1.00 0.00 C ATOM 373 C VAL A 32 32.514 6.886 -3.227 1.00 0.00 C ATOM 374 O VAL A 32 32.907 7.024 -4.384 1.00 0.00 O ATOM 375 CB VAL A 32 30.535 5.490 -2.607 1.00 0.00 C ATOM 376 CG1 VAL A 32 30.016 6.882 -2.238 1.00 0.00 C ATOM 377 CG2 VAL A 32 29.941 5.064 -3.949 1.00 0.00 C ATOM 0 H VAL A 32 31.981 5.124 -0.654 1.00 0.00 H new ATOM 0 HA VAL A 32 32.395 4.757 -3.414 1.00 0.00 H new ATOM 0 HB VAL A 32 30.240 4.778 -1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 32 28.929 6.857 -2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 32 30.438 7.186 -1.280 1.00 0.00 H new ATOM 0 HG13 VAL A 32 30.311 7.596 -3.007 1.00 0.00 H new ATOM 0 HG21 VAL A 32 28.854 5.041 -3.875 1.00 0.00 H new ATOM 0 HG22 VAL A 32 30.237 5.775 -4.720 1.00 0.00 H new ATOM 0 HG23 VAL A 32 30.308 4.071 -4.211 1.00 0.00 H new ATOM 387 N VAL A 33 32.451 7.888 -2.361 1.00 0.00 N ATOM 388 CA VAL A 33 32.852 9.239 -2.737 1.00 0.00 C ATOM 389 C VAL A 33 34.329 9.277 -3.105 1.00 0.00 C ATOM 390 O VAL A 33 34.680 9.445 -4.273 1.00 0.00 O ATOM 391 CB VAL A 33 32.597 10.203 -1.576 1.00 0.00 C ATOM 392 CG1 VAL A 33 33.012 9.549 -0.255 1.00 0.00 C ATOM 393 CG2 VAL A 33 33.416 11.477 -1.786 1.00 0.00 C ATOM 0 H VAL A 33 32.128 7.793 -1.398 1.00 0.00 H new ATOM 0 HA VAL A 33 32.262 9.542 -3.602 1.00 0.00 H new ATOM 0 HB VAL A 33 31.535 10.447 -1.540 1.00 0.00 H new ATOM 0 HG11 VAL A 33 32.828 10.241 0.567 1.00 0.00 H new ATOM 0 HG12 VAL A 33 32.431 8.640 -0.101 1.00 0.00 H new ATOM 0 HG13 VAL A 33 34.073 9.301 -0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 33 33.236 12.165 -0.960 1.00 0.00 H new ATOM 0 HG22 VAL A 33 34.476 11.226 -1.825 1.00 0.00 H new ATOM 0 HG23 VAL A 33 33.121 11.949 -2.723 1.00 0.00 H new ATOM 412 N LEU A 35 36.221 7.274 -3.852 1.00 0.00 N ATOM 413 CA LEU A 35 36.429 6.472 -5.051 1.00 0.00 C ATOM 414 C LEU A 35 36.153 7.316 -6.293 1.00 0.00 C ATOM 415 O LEU A 35 36.876 7.231 -7.285 1.00 0.00 O ATOM 416 CB LEU A 35 35.494 5.260 -5.035 1.00 0.00 C ATOM 417 CG LEU A 35 35.832 4.339 -6.207 1.00 0.00 C ATOM 418 CD1 LEU A 35 37.270 3.844 -6.063 1.00 0.00 C ATOM 419 CD2 LEU A 35 34.879 3.142 -6.207 1.00 0.00 C ATOM 0 HA LEU A 35 37.463 6.127 -5.073 1.00 0.00 H new ATOM 0 HB2 LEU A 35 35.597 4.721 -4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 35 34.456 5.587 -5.103 1.00 0.00 H new ATOM 0 HG LEU A 35 35.726 4.887 -7.143 1.00 0.00 H new ATOM 0 HD11 LEU A 35 37.514 3.187 -6.898 1.00 0.00 H new ATOM 0 HD12 LEU A 35 37.950 4.696 -6.062 1.00 0.00 H new ATOM 0 HD13 LEU A 35 37.374 3.295 -5.127 1.00 0.00 H new ATOM 0 HD21 LEU A 35 35.120 2.485 -7.043 1.00 0.00 H new ATOM 0 HD22 LEU A 35 34.985 2.593 -5.272 1.00 0.00 H new ATOM 0 HD23 LEU A 35 33.852 3.494 -6.307 1.00 0.00 H new ATOM 431 N LYS A 36 35.100 8.130 -6.233 1.00 0.00 N ATOM 432 CA LYS A 36 34.743 8.992 -7.356 1.00 0.00 C ATOM 433 C LYS A 36 35.615 10.245 -7.370 1.00 0.00 C ATOM 434 O LYS A 36 36.085 10.680 -8.423 1.00 0.00 O ATOM 435 CB LYS A 36 33.272 9.390 -7.271 1.00 0.00 C ATOM 436 CG LYS A 36 32.400 8.141 -7.418 1.00 0.00 C ATOM 437 CD LYS A 36 30.932 8.552 -7.473 1.00 0.00 C ATOM 438 CE LYS A 36 30.053 7.306 -7.620 1.00 0.00 C ATOM 439 NZ LYS A 36 28.619 7.709 -7.682 1.00 0.00 N1+ ATOM 0 H LYS A 36 34.484 8.210 -5.424 1.00 0.00 H new ATOM 0 HA LYS A 36 34.911 8.436 -8.279 1.00 0.00 H new ATOM 0 HB2 LYS A 36 33.070 9.878 -6.318 1.00 0.00 H new ATOM 0 HB3 LYS A 36 33.032 10.109 -8.054 1.00 0.00 H new ATOM 0 HG2 LYS A 36 32.672 7.599 -8.324 1.00 0.00 H new ATOM 0 HG3 LYS A 36 32.569 7.465 -6.580 1.00 0.00 H new ATOM 0 HD2 LYS A 36 30.662 9.095 -6.567 1.00 0.00 H new ATOM 0 HD3 LYS A 36 30.765 9.228 -8.311 1.00 0.00 H new ATOM 0 HE2 LYS A 36 30.327 6.760 -8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 36 30.216 6.633 -6.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 28.024 6.862 -7.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 28.362 8.212 -6.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 28.469 8.335 -8.499 1.00 0.00 H new ATOM 453 N HIS A 37 35.818 10.829 -6.191 1.00 0.00 N ATOM 454 CA HIS A 37 36.626 12.040 -6.078 1.00 0.00 C ATOM 455 C HIS A 37 36.356 12.757 -4.757 1.00 0.00 C ATOM 456 O HIS A 37 35.289 13.341 -4.565 1.00 0.00 O ATOM 457 CB HIS A 37 36.310 12.987 -7.238 1.00 0.00 C ATOM 458 CG HIS A 37 34.866 12.841 -7.632 1.00 0.00 C ATOM 459 ND1 HIS A 37 34.386 13.285 -8.856 1.00 0.00 N ATOM 460 CD2 HIS A 37 33.785 12.302 -6.979 1.00 0.00 C ATOM 461 CE1 HIS A 37 33.070 13.009 -8.900 1.00 0.00 C ATOM 462 NE2 HIS A 37 32.653 12.409 -7.782 1.00 0.00 N ATOM 0 H HIS A 37 35.438 10.487 -5.308 1.00 0.00 H new ATOM 0 HA HIS A 37 37.676 11.750 -6.111 1.00 0.00 H new ATOM 0 HB2 HIS A 37 36.515 14.017 -6.946 1.00 0.00 H new ATOM 0 HB3 HIS A 37 36.954 12.763 -8.089 1.00 0.00 H new ATOM 0 HD2 HIS A 37 33.809 11.862 -5.993 1.00 0.00 H new ATOM 0 HE1 HIS A 37 32.429 13.244 -9.737 1.00 0.00 H new ATOM 0 HE2 HIS A 37 31.707 12.096 -7.563 1.00 0.00 H new ATOM 470 N CYS A 38 37.319 12.691 -3.843 1.00 0.00 N ATOM 471 CA CYS A 38 37.169 13.326 -2.539 1.00 0.00 C ATOM 472 C CYS A 38 37.250 14.841 -2.675 1.00 0.00 C ATOM 473 O CYS A 38 38.353 15.360 -2.629 1.00 0.00 O ATOM 474 CB CYS A 38 38.264 12.833 -1.589 1.00 0.00 C ATOM 475 SG CYS A 38 37.863 11.165 -1.002 1.00 0.00 S ATOM 476 OXT CYS A 38 36.210 15.458 -2.828 1.00 0.00 O ATOM 0 H CYS A 38 38.206 12.207 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 38 36.193 13.060 -2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 38 39.226 12.827 -2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 38 38.357 13.514 -0.743 1.00 0.00 H new ATOM 0 HG CYS A 38 38.797 10.752 -0.198 1.00 0.00 H new