USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 1 ARG N :NH3+ -109:sc= 0.425! (180deg=-2.59!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0058 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.375 1.894 -0.506 1.00 0.00 N ATOM 2 CA ARG A 1 -16.151 1.496 0.874 1.00 0.00 C ATOM 3 C ARG A 1 -15.396 0.166 0.926 1.00 0.00 C ATOM 4 O ARG A 1 -15.902 -0.818 1.462 1.00 0.00 O ATOM 5 CB ARG A 1 -17.474 1.353 1.628 1.00 0.00 C ATOM 6 CG ARG A 1 -18.381 0.323 0.953 1.00 0.00 C ATOM 7 CD ARG A 1 -19.740 0.933 0.605 1.00 0.00 C ATOM 8 NE ARG A 1 -20.470 1.285 1.844 1.00 0.00 N ATOM 9 CZ ARG A 1 -21.182 0.404 2.578 1.00 0.00 C ATOM 10 NH1 ARG A 1 -21.267 -0.890 2.204 1.00 0.00 N ATOM 11 NH2 ARG A 1 -21.795 0.828 3.668 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.772 2.710 -0.734 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.140 1.102 -1.138 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.374 2.155 -0.634 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.557 2.275 1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -17.279 1.052 2.657 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -17.980 2.318 1.668 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -17.903 -0.049 0.047 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -18.521 -0.532 1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -19.602 1.822 -0.010 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -20.325 0.226 0.017 1.00 0.00 H new ATOM 0 HE ARG A 1 -20.433 2.253 2.163 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -20.791 -1.209 1.360 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -21.807 -1.549 2.765 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -21.726 1.808 3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -22.337 0.176 4.234 1.00 0.00 H new ATOM 27 N TRP A 2 -14.197 0.180 0.361 1.00 0.00 N ATOM 28 CA TRP A 2 -13.368 -1.012 0.337 1.00 0.00 C ATOM 29 C TRP A 2 -11.904 -0.571 0.395 1.00 0.00 C ATOM 30 O TRP A 2 -11.581 0.569 0.064 1.00 0.00 O ATOM 31 CB TRP A 2 -13.683 -1.875 -0.886 1.00 0.00 C ATOM 32 CG TRP A 2 -12.838 -1.543 -2.118 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.874 -2.283 -2.681 1.00 0.00 C ATOM 34 CD2 TRP A 2 -12.921 -0.346 -2.920 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.331 -1.654 -3.783 1.00 0.00 N ATOM 36 CE2 TRP A 2 -11.989 -0.439 -3.933 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.757 0.777 -2.795 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -11.803 0.558 -4.898 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.559 1.765 -3.767 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.625 1.687 -4.793 1.00 0.00 C ATOM 0 H TRP A 2 -13.781 0.998 -0.083 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.577 -1.644 1.201 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.532 -2.923 -0.627 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.737 -1.758 -1.139 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.561 -3.251 -2.318 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.585 -2.014 -4.378 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.494 0.870 -2.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.065 0.462 -5.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.176 2.650 -3.716 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.533 2.493 -5.506 1.00 0.00 H new ATOM 51 N CYS A 3 -11.056 -1.497 0.819 1.00 0.00 N ATOM 52 CA CYS A 3 -9.634 -1.218 0.925 1.00 0.00 C ATOM 53 C CYS A 3 -8.872 -2.314 0.176 1.00 0.00 C ATOM 54 O CYS A 3 -9.336 -3.449 0.090 1.00 0.00 O ATOM 55 CB CYS A 3 -9.187 -1.108 2.384 1.00 0.00 C ATOM 56 SG CYS A 3 -10.318 -0.158 3.464 1.00 0.00 S ATOM 0 H CYS A 3 -11.327 -2.441 1.093 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.416 -0.251 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.076 -2.113 2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.202 -0.642 2.413 1.00 0.00 H new ATOM 61 N VAL A 4 -7.716 -1.934 -0.347 1.00 0.00 N ATOM 62 CA VAL A 4 -6.886 -2.869 -1.086 1.00 0.00 C ATOM 63 C VAL A 4 -5.418 -2.644 -0.717 1.00 0.00 C ATOM 64 O VAL A 4 -5.029 -1.535 -0.352 1.00 0.00 O ATOM 65 CB VAL A 4 -7.152 -2.733 -2.587 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.646 -2.858 -2.891 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.590 -1.416 -3.126 1.00 0.00 C ATOM 0 H VAL A 4 -7.334 -0.991 -0.274 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.136 -3.895 -0.817 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.637 -3.549 -3.095 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.809 -2.758 -3.964 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.005 -3.832 -2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.191 -2.073 -2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.792 -1.344 -4.195 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.063 -0.580 -2.610 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.514 -1.384 -2.958 1.00 0.00 H new ATOM 77 N TYR A 5 -4.643 -3.713 -0.824 1.00 0.00 N ATOM 78 CA TYR A 5 -3.227 -3.646 -0.506 1.00 0.00 C ATOM 79 C TYR A 5 -2.388 -3.468 -1.773 1.00 0.00 C ATOM 80 O TYR A 5 -2.677 -4.075 -2.804 1.00 0.00 O ATOM 81 CB TYR A 5 -2.876 -4.987 0.140 1.00 0.00 C ATOM 82 CG TYR A 5 -4.026 -5.619 0.926 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.935 -4.816 1.585 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.154 -6.992 0.977 1.00 0.00 C ATOM 85 CE1 TYR A 5 -6.017 -5.411 2.325 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.236 -7.587 1.718 1.00 0.00 C ATOM 87 CZ TYR A 5 -6.115 -6.767 2.355 1.00 0.00 C ATOM 88 OH TYR A 5 -7.137 -7.329 3.054 1.00 0.00 O ATOM 0 H TYR A 5 -4.969 -4.631 -1.127 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.021 -2.800 0.149 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.557 -5.681 -0.638 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.027 -4.845 0.809 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.834 -3.741 1.545 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.443 -7.620 0.461 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.735 -4.794 2.845 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.347 -8.660 1.767 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.082 -8.305 2.986 1.00 0.00 H new ATOM 98 N ALA A 6 -1.366 -2.633 -1.656 1.00 0.00 N ATOM 99 CA ALA A 6 -0.483 -2.368 -2.779 1.00 0.00 C ATOM 100 C ALA A 6 0.917 -2.040 -2.256 1.00 0.00 C ATOM 101 O ALA A 6 1.076 -1.651 -1.100 1.00 0.00 O ATOM 102 CB ALA A 6 -1.066 -1.240 -3.632 1.00 0.00 C ATOM 0 H ALA A 6 -1.130 -2.131 -0.800 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.398 -3.248 -3.416 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.404 -1.041 -4.474 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.047 -1.535 -4.004 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.163 -0.339 -3.026 1.00 0.00 H new ATOM 108 N TYR A 7 1.896 -2.210 -3.132 1.00 0.00 N ATOM 109 CA TYR A 7 3.277 -1.937 -2.773 1.00 0.00 C ATOM 110 C TYR A 7 3.747 -0.609 -3.372 1.00 0.00 C ATOM 111 O TYR A 7 3.297 -0.215 -4.446 1.00 0.00 O ATOM 112 CB TYR A 7 4.103 -3.075 -3.376 1.00 0.00 C ATOM 113 CG TYR A 7 3.459 -4.455 -3.232 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.149 -4.944 -1.979 1.00 0.00 C ATOM 115 CD2 TYR A 7 3.188 -5.211 -4.354 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.543 -6.243 -1.843 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.581 -6.510 -4.218 1.00 0.00 C ATOM 118 CZ TYR A 7 2.289 -6.962 -2.969 1.00 0.00 C ATOM 119 OH TYR A 7 1.716 -8.189 -2.841 1.00 0.00 O ATOM 0 H TYR A 7 1.760 -2.533 -4.090 1.00 0.00 H new ATOM 0 HA TYR A 7 3.386 -1.870 -1.691 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.267 -2.870 -4.434 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.083 -3.091 -2.899 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.361 -4.352 -1.101 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.431 -4.829 -5.334 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.296 -6.638 -0.869 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.363 -7.111 -5.088 1.00 0.00 H new ATOM 0 HH TYR A 7 1.592 -8.586 -3.728 1.00 0.00 H new ATOM 129 N VAL A 8 4.646 0.043 -2.650 1.00 0.00 N ATOM 130 CA VAL A 8 5.182 1.318 -3.096 1.00 0.00 C ATOM 131 C VAL A 8 6.692 1.346 -2.849 1.00 0.00 C ATOM 132 O VAL A 8 7.205 0.587 -2.029 1.00 0.00 O ATOM 133 CB VAL A 8 4.443 2.466 -2.406 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.405 2.262 -0.890 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.071 3.815 -2.762 1.00 0.00 C ATOM 0 H VAL A 8 5.017 -0.288 -1.759 1.00 0.00 H new ATOM 0 HA VAL A 8 5.025 1.445 -4.167 1.00 0.00 H new ATOM 0 HB VAL A 8 3.415 2.468 -2.769 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.874 3.092 -0.424 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.891 1.328 -0.661 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.423 2.220 -0.503 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.527 4.614 -2.258 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.113 3.827 -2.441 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.022 3.966 -3.840 1.00 0.00 H new ATOM 145 N ARG A 9 7.361 2.229 -3.575 1.00 0.00 N ATOM 146 CA ARG A 9 8.802 2.366 -3.446 1.00 0.00 C ATOM 147 C ARG A 9 9.143 3.434 -2.405 1.00 0.00 C ATOM 148 O ARG A 9 8.968 4.626 -2.654 1.00 0.00 O ATOM 149 CB ARG A 9 9.441 2.745 -4.784 1.00 0.00 C ATOM 150 CG ARG A 9 10.717 3.562 -4.570 1.00 0.00 C ATOM 151 CD ARG A 9 11.629 3.486 -5.796 1.00 0.00 C ATOM 152 NE ARG A 9 11.107 4.363 -6.869 1.00 0.00 N ATOM 153 CZ ARG A 9 11.503 4.298 -8.158 1.00 0.00 C ATOM 154 NH1 ARG A 9 12.430 3.397 -8.546 1.00 0.00 N ATOM 155 NH2 ARG A 9 10.971 5.131 -9.033 1.00 0.00 N ATOM 0 H ARG A 9 6.932 2.857 -4.255 1.00 0.00 H new ATOM 0 HA ARG A 9 9.199 1.403 -3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.673 1.842 -5.349 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.732 3.320 -5.380 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.458 4.602 -4.369 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.248 3.191 -3.694 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.641 3.789 -5.527 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.689 2.458 -6.152 1.00 0.00 H new ATOM 0 HE ARG A 9 10.405 5.059 -6.619 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.837 2.758 -7.863 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.723 3.355 -9.522 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.272 5.810 -8.731 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.259 5.096 -10.011 1.00 0.00 H new ATOM 169 N ILE A 10 9.622 2.969 -1.261 1.00 0.00 N ATOM 170 CA ILE A 10 9.989 3.870 -0.182 1.00 0.00 C ATOM 171 C ILE A 10 11.383 3.503 0.331 1.00 0.00 C ATOM 172 O ILE A 10 11.650 2.343 0.640 1.00 0.00 O ATOM 173 CB ILE A 10 8.913 3.867 0.906 1.00 0.00 C ATOM 174 CG1 ILE A 10 7.569 4.340 0.349 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.355 4.694 2.116 1.00 0.00 C ATOM 176 CD1 ILE A 10 7.185 5.704 0.926 1.00 0.00 C ATOM 0 H ILE A 10 9.765 1.980 -1.058 1.00 0.00 H new ATOM 0 HA ILE A 10 10.042 4.897 -0.544 1.00 0.00 H new ATOM 0 HB ILE A 10 8.776 2.841 1.249 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.624 4.403 -0.738 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.796 3.610 0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.573 4.676 2.875 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.271 4.273 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.536 5.723 1.807 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.226 6.017 0.513 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.107 5.631 2.011 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.948 6.437 0.665 1.00 0.00 H new ATOM 188 N ARG A 11 12.236 4.515 0.406 1.00 0.00 N ATOM 189 CA ARG A 11 13.596 4.313 0.876 1.00 0.00 C ATOM 190 C ARG A 11 14.346 3.364 -0.061 1.00 0.00 C ATOM 191 O ARG A 11 15.158 2.556 0.388 1.00 0.00 O ATOM 192 CB ARG A 11 13.609 3.737 2.293 1.00 0.00 C ATOM 193 CG ARG A 11 13.567 4.852 3.339 1.00 0.00 C ATOM 194 CD ARG A 11 14.425 4.496 4.555 1.00 0.00 C ATOM 195 NE ARG A 11 13.685 4.796 5.802 1.00 0.00 N ATOM 196 CZ ARG A 11 13.486 6.042 6.282 1.00 0.00 C ATOM 197 NH1 ARG A 11 13.971 7.116 5.624 1.00 0.00 N ATOM 198 NH2 ARG A 11 12.810 6.194 7.406 1.00 0.00 N ATOM 0 H ARG A 11 12.011 5.476 0.149 1.00 0.00 H new ATOM 0 HA ARG A 11 14.091 5.284 0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.754 3.075 2.428 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.505 3.133 2.436 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.923 5.783 2.898 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.537 5.022 3.653 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.691 3.439 4.526 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.357 5.061 4.531 1.00 0.00 H new ATOM 0 HE ARG A 11 13.302 4.013 6.331 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.493 6.990 4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.816 8.054 5.994 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.447 5.377 7.897 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.650 7.128 7.783 1.00 0.00 H new ATOM 212 N GLY A 12 14.049 3.494 -1.345 1.00 0.00 N ATOM 213 CA GLY A 12 14.685 2.658 -2.349 1.00 0.00 C ATOM 214 C GLY A 12 14.327 1.185 -2.142 1.00 0.00 C ATOM 215 O GLY A 12 14.977 0.300 -2.699 1.00 0.00 O ATOM 0 H GLY A 12 13.376 4.166 -1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.372 2.976 -3.344 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.767 2.784 -2.300 1.00 0.00 H new ATOM 218 N VAL A 13 13.295 0.966 -1.341 1.00 0.00 N ATOM 219 CA VAL A 13 12.844 -0.385 -1.054 1.00 0.00 C ATOM 220 C VAL A 13 11.355 -0.502 -1.387 1.00 0.00 C ATOM 221 O VAL A 13 10.659 0.506 -1.499 1.00 0.00 O ATOM 222 CB VAL A 13 13.161 -0.745 0.399 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.226 -2.262 0.586 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.460 -0.080 0.858 1.00 0.00 C ATOM 0 H VAL A 13 12.758 1.702 -0.882 1.00 0.00 H new ATOM 0 HA VAL A 13 13.375 -1.105 -1.677 1.00 0.00 H new ATOM 0 HB VAL A 13 12.352 -0.365 1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.453 -2.491 1.627 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.266 -2.703 0.318 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.006 -2.674 -0.054 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.662 -0.352 1.894 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.283 -0.416 0.227 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.362 1.003 0.780 1.00 0.00 H new ATOM 234 N LEU A 14 10.910 -1.741 -1.536 1.00 0.00 N ATOM 235 CA LEU A 14 9.517 -2.003 -1.855 1.00 0.00 C ATOM 236 C LEU A 14 8.779 -2.425 -0.583 1.00 0.00 C ATOM 237 O LEU A 14 9.053 -3.486 -0.025 1.00 0.00 O ATOM 238 CB LEU A 14 9.410 -3.018 -2.994 1.00 0.00 C ATOM 239 CG LEU A 14 8.146 -2.931 -3.853 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.242 -1.790 -3.384 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.500 -2.809 -5.337 1.00 0.00 C ATOM 0 H LEU A 14 11.490 -2.575 -1.442 1.00 0.00 H new ATOM 0 HA LEU A 14 9.032 -1.098 -2.220 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.276 -2.897 -3.644 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.468 -4.020 -2.568 1.00 0.00 H new ATOM 0 HG LEU A 14 7.585 -3.857 -3.730 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.351 -1.750 -4.011 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.949 -1.960 -2.348 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.780 -0.845 -3.458 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.585 -2.749 -5.926 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.094 -1.909 -5.497 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.074 -3.682 -5.647 1.00 0.00 H new ATOM 253 N VAL A 15 7.856 -1.572 -0.162 1.00 0.00 N ATOM 254 CA VAL A 15 7.076 -1.844 1.033 1.00 0.00 C ATOM 255 C VAL A 15 5.598 -1.967 0.656 1.00 0.00 C ATOM 256 O VAL A 15 5.134 -1.306 -0.272 1.00 0.00 O ATOM 257 CB VAL A 15 7.336 -0.763 2.084 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.137 -1.314 3.498 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.735 -0.165 1.921 1.00 0.00 C ATOM 0 H VAL A 15 7.631 -0.693 -0.627 1.00 0.00 H new ATOM 0 HA VAL A 15 7.378 -2.792 1.478 1.00 0.00 H new ATOM 0 HB VAL A 15 6.610 0.035 1.930 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.328 -0.526 4.226 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.113 -1.670 3.609 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.828 -2.139 3.667 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.894 0.601 2.680 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.482 -0.950 2.036 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.827 0.281 0.931 1.00 0.00 H new ATOM 269 N ARG A 16 4.900 -2.817 1.394 1.00 0.00 N ATOM 270 CA ARG A 16 3.485 -3.035 1.148 1.00 0.00 C ATOM 271 C ARG A 16 2.644 -2.162 2.081 1.00 0.00 C ATOM 272 O ARG A 16 3.050 -1.881 3.208 1.00 0.00 O ATOM 273 CB ARG A 16 3.109 -4.504 1.358 1.00 0.00 C ATOM 274 CG ARG A 16 4.292 -5.422 1.046 1.00 0.00 C ATOM 275 CD ARG A 16 3.843 -6.882 0.954 1.00 0.00 C ATOM 276 NE ARG A 16 4.587 -7.703 1.936 1.00 0.00 N ATOM 277 CZ ARG A 16 4.191 -7.901 3.211 1.00 0.00 C ATOM 278 NH1 ARG A 16 3.053 -7.337 3.671 1.00 0.00 N ATOM 279 NH2 ARG A 16 4.933 -8.653 4.002 1.00 0.00 N ATOM 0 H ARG A 16 5.288 -3.363 2.163 1.00 0.00 H new ATOM 0 HA ARG A 16 3.283 -2.765 0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.787 -4.657 2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.265 -4.762 0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.754 -5.120 0.106 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.051 -5.319 1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.772 -6.954 1.144 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.014 -7.261 -0.053 1.00 0.00 H new ATOM 0 HE ARG A 16 5.453 -8.147 1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.486 -6.756 3.053 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.761 -7.492 4.636 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.791 -9.074 3.647 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.648 -8.813 4.968 1.00 0.00 H new ATOM 293 N TYR A 17 1.487 -1.758 1.578 1.00 0.00 N ATOM 294 CA TYR A 17 0.584 -0.923 2.353 1.00 0.00 C ATOM 295 C TYR A 17 -0.872 -1.178 1.960 1.00 0.00 C ATOM 296 O TYR A 17 -1.142 -1.835 0.956 1.00 0.00 O ATOM 297 CB TYR A 17 0.948 0.523 2.008 1.00 0.00 C ATOM 298 CG TYR A 17 0.663 0.906 0.554 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.565 1.428 0.206 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.636 0.729 -0.409 1.00 0.00 C ATOM 301 CE1 TYR A 17 -0.833 1.789 -1.162 1.00 0.00 C ATOM 302 CE2 TYR A 17 1.369 1.090 -1.777 1.00 0.00 C ATOM 303 CZ TYR A 17 0.147 1.602 -2.086 1.00 0.00 C ATOM 304 OH TYR A 17 -0.106 1.943 -3.378 1.00 0.00 O ATOM 0 H TYR A 17 1.154 -1.993 0.643 1.00 0.00 H new ATOM 0 HA TYR A 17 0.681 -1.136 3.417 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.394 1.193 2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.007 0.679 2.213 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.326 1.566 0.960 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.598 0.320 -0.136 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.790 2.199 -1.448 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.121 0.957 -2.540 1.00 0.00 H new ATOM 0 HH TYR A 17 0.684 1.756 -3.926 1.00 0.00 H new ATOM 314 N ARG A 18 -1.773 -0.644 2.772 1.00 0.00 N ATOM 315 CA ARG A 18 -3.195 -0.805 2.521 1.00 0.00 C ATOM 316 C ARG A 18 -3.893 0.556 2.530 1.00 0.00 C ATOM 317 O ARG A 18 -3.685 1.359 3.439 1.00 0.00 O ATOM 318 CB ARG A 18 -3.840 -1.709 3.574 1.00 0.00 C ATOM 319 CG ARG A 18 -3.045 -3.004 3.747 1.00 0.00 C ATOM 320 CD ARG A 18 -2.817 -3.314 5.228 1.00 0.00 C ATOM 321 NE ARG A 18 -4.008 -3.988 5.793 1.00 0.00 N ATOM 322 CZ ARG A 18 -4.017 -4.645 6.972 1.00 0.00 C ATOM 323 NH1 ARG A 18 -2.897 -4.723 7.722 1.00 0.00 N ATOM 324 NH2 ARG A 18 -5.138 -5.210 7.381 1.00 0.00 N ATOM 0 H ARG A 18 -1.546 -0.100 3.604 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.309 -1.268 1.541 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.895 -1.182 4.526 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.863 -1.943 3.280 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.580 -3.829 3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.085 -2.916 3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.940 -3.950 5.344 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.617 -2.392 5.774 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.876 -3.954 5.258 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.035 -4.283 7.399 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.913 -5.221 8.612 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.980 -5.146 6.808 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.162 -5.710 8.269 1.00 0.00 H new ATOM 338 N ARG A 19 -4.708 0.774 1.509 1.00 0.00 N ATOM 339 CA ARG A 19 -5.439 2.024 1.388 1.00 0.00 C ATOM 340 C ARG A 19 -6.935 1.751 1.227 1.00 0.00 C ATOM 341 O ARG A 19 -7.333 0.646 0.861 1.00 0.00 O ATOM 342 CB ARG A 19 -4.944 2.837 0.190 1.00 0.00 C ATOM 343 CG ARG A 19 -3.583 3.473 0.483 1.00 0.00 C ATOM 344 CD ARG A 19 -3.429 4.803 -0.256 1.00 0.00 C ATOM 345 NE ARG A 19 -4.384 5.796 0.284 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.211 7.133 0.206 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.116 7.649 -0.392 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.129 7.928 0.723 1.00 0.00 N ATOM 0 H ARG A 19 -4.879 0.106 0.757 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.267 2.598 2.299 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.867 2.192 -0.685 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.669 3.615 -0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.476 3.634 1.556 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.787 2.792 0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.409 5.172 -0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.606 4.659 -1.322 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.226 5.449 0.744 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.411 7.028 -0.789 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.993 8.660 -0.446 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.953 7.530 1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.014 8.940 0.673 1.00 0.00 H new ATOM 362 N CYS A 20 -7.725 2.777 1.507 1.00 0.00 N ATOM 363 CA CYS A 20 -9.169 2.662 1.398 1.00 0.00 C ATOM 364 C CYS A 20 -9.658 3.695 0.380 1.00 0.00 C ATOM 365 O CYS A 20 -8.989 4.699 0.139 1.00 0.00 O ATOM 366 CB CYS A 20 -9.855 2.829 2.755 1.00 0.00 C ATOM 367 SG CYS A 20 -9.434 1.547 3.991 1.00 0.00 S ATOM 0 H CYS A 20 -7.392 3.692 1.809 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.431 1.662 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.592 3.806 3.161 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.934 2.827 2.603 1.00 0.00 H new ATOM 372 N TRP A 21 -10.821 3.413 -0.189 1.00 0.00 N ATOM 373 CA TRP A 21 -11.408 4.306 -1.174 1.00 0.00 C ATOM 374 C TRP A 21 -11.816 5.596 -0.461 1.00 0.00 C ATOM 375 O TRP A 21 -11.658 5.726 0.751 1.00 0.00 O ATOM 376 CB TRP A 21 -12.572 3.631 -1.901 1.00 0.00 C ATOM 377 CG TRP A 21 -13.948 3.978 -1.329 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.072 4.267 -2.000 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.303 4.062 0.067 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.120 4.530 -1.142 1.00 0.00 N ATOM 381 CE2 TRP A 21 -15.637 4.402 0.155 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.521 3.859 1.218 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.308 4.567 1.373 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.206 4.028 2.428 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.549 4.369 2.533 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.309 6.526 -1.092 1.00 0.00 O ATOM 0 H TRP A 21 -11.372 2.579 0.013 1.00 0.00 H new ATOM 0 HA TRP A 21 -10.684 4.552 -1.950 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -12.545 3.916 -2.953 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.435 2.550 -1.860 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.148 4.291 -3.077 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.074 4.774 -1.410 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.475 3.594 1.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.354 4.833 1.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.652 3.883 3.343 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -16.006 4.481 3.505 1.00 0.00 H new TER 397 TRP A 21