USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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+ 159:sc= -0.389 (180deg=-1.03) USER MOD Single : A 8 MET CE :methyl -178:sc= -0.262 (180deg=-0.268) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -126:sc= -1.18 (180deg=-3.69!) USER MOD Single : A 14 SER OG : rot 180:sc= -0.268 USER MOD Single : A 25 HIS : no HD1:sc= -0.0157 X(o=-0.016,f=-0.016) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.324 7.779 -8.883 1.00 0.00 N ATOM 2 CA ARG A 1 3.610 6.329 -9.095 1.00 0.00 C ATOM 3 C ARG A 1 4.731 5.818 -8.172 1.00 0.00 C ATOM 4 O ARG A 1 5.168 4.685 -8.293 1.00 0.00 O ATOM 5 CB ARG A 1 4.009 6.085 -10.558 1.00 0.00 C ATOM 6 CG ARG A 1 5.232 6.950 -10.908 1.00 0.00 C ATOM 7 CD ARG A 1 5.541 6.828 -12.402 1.00 0.00 C ATOM 8 NE ARG A 1 6.674 7.739 -12.729 1.00 0.00 N ATOM 9 CZ ARG A 1 7.071 7.854 -13.966 1.00 0.00 C ATOM 10 NH1 ARG A 1 6.175 7.972 -14.908 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.352 7.846 -14.218 1.00 0.00 N ATOM 0 H1 ARG A 1 2.848 8.165 -9.723 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.708 7.894 -8.053 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.216 8.289 -8.725 1.00 0.00 H new ATOM 0 HA ARG A 1 2.700 5.780 -8.854 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.240 5.031 -10.712 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.177 6.329 -11.218 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.038 7.991 -10.651 1.00 0.00 H new ATOM 0 HG3 ARG A 1 6.094 6.632 -10.322 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.799 5.799 -12.652 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.663 7.089 -12.993 1.00 0.00 H new ATOM 0 HE ARG A 1 7.136 8.269 -11.990 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.183 7.973 -14.671 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.467 8.063 -15.881 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.021 7.751 -13.454 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.683 7.935 -15.179 1.00 0.00 H new ATOM 27 N VAL A 2 5.184 6.634 -7.251 1.00 0.00 N ATOM 28 CA VAL A 2 6.286 6.176 -6.345 1.00 0.00 C ATOM 29 C VAL A 2 5.683 5.292 -5.258 1.00 0.00 C ATOM 30 O VAL A 2 5.059 5.722 -4.310 1.00 0.00 O ATOM 31 CB VAL A 2 7.040 7.370 -5.734 1.00 0.00 C ATOM 32 CG1 VAL A 2 6.077 8.365 -5.049 1.00 0.00 C ATOM 33 CG2 VAL A 2 8.096 6.871 -4.719 1.00 0.00 C ATOM 0 H VAL A 2 4.846 7.582 -7.088 1.00 0.00 H new ATOM 0 HA VAL A 2 7.015 5.605 -6.920 1.00 0.00 H new ATOM 0 HB VAL A 2 7.539 7.896 -6.548 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.648 9.194 -4.630 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.367 8.747 -5.782 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.536 7.857 -4.251 1.00 0.00 H new ATOM 0 HG21 VAL A 2 8.623 7.725 -4.293 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.601 6.316 -3.922 1.00 0.00 H new ATOM 0 HG23 VAL A 2 8.809 6.220 -5.226 1.00 0.00 H new ATOM 43 N CYS A 3 5.898 4.045 -5.469 1.00 0.00 N ATOM 44 CA CYS A 3 5.442 2.986 -4.507 1.00 0.00 C ATOM 45 C CYS A 3 6.376 1.757 -4.546 1.00 0.00 C ATOM 46 O CYS A 3 6.094 0.804 -5.245 1.00 0.00 O ATOM 47 CB CYS A 3 4.054 2.545 -4.884 1.00 0.00 C ATOM 48 SG CYS A 3 3.348 1.206 -3.899 1.00 0.00 S ATOM 0 H CYS A 3 6.385 3.684 -6.289 1.00 0.00 H new ATOM 0 HA CYS A 3 5.457 3.407 -3.502 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.390 3.407 -4.816 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.065 2.233 -5.928 1.00 0.00 H new ATOM 53 N PRO A 4 7.474 1.784 -3.802 1.00 0.00 N ATOM 54 CA PRO A 4 8.425 0.647 -3.789 1.00 0.00 C ATOM 55 C PRO A 4 7.691 -0.700 -3.566 1.00 0.00 C ATOM 56 O PRO A 4 6.733 -0.769 -2.820 1.00 0.00 O ATOM 57 CB PRO A 4 9.418 1.006 -2.644 1.00 0.00 C ATOM 58 CG PRO A 4 9.303 2.552 -2.457 1.00 0.00 C ATOM 59 CD PRO A 4 7.875 2.920 -2.933 1.00 0.00 C ATOM 0 HA PRO A 4 8.945 0.507 -4.737 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.162 0.480 -1.724 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.436 0.717 -2.904 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.454 2.834 -1.415 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.059 3.076 -3.042 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.193 3.037 -2.091 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.869 3.862 -3.481 1.00 0.00 H new ATOM 67 N ARG A 5 8.161 -1.739 -4.222 1.00 0.00 N ATOM 68 CA ARG A 5 7.476 -3.076 -4.144 1.00 0.00 C ATOM 69 C ARG A 5 7.760 -3.816 -2.824 1.00 0.00 C ATOM 70 O ARG A 5 8.192 -4.951 -2.830 1.00 0.00 O ATOM 71 CB ARG A 5 7.942 -3.937 -5.339 1.00 0.00 C ATOM 72 CG ARG A 5 9.483 -4.058 -5.378 1.00 0.00 C ATOM 73 CD ARG A 5 9.919 -4.707 -6.698 1.00 0.00 C ATOM 74 NE ARG A 5 9.616 -3.767 -7.816 1.00 0.00 N ATOM 75 CZ ARG A 5 10.012 -4.054 -9.028 1.00 0.00 C ATOM 76 NH1 ARG A 5 11.202 -3.678 -9.407 1.00 0.00 N ATOM 77 NH2 ARG A 5 9.202 -4.703 -9.819 1.00 0.00 N ATOM 0 H ARG A 5 8.993 -1.719 -4.811 1.00 0.00 H new ATOM 0 HA ARG A 5 6.400 -2.906 -4.180 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.499 -4.930 -5.269 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.586 -3.494 -6.269 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.937 -3.072 -5.279 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.832 -4.655 -4.536 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.985 -4.934 -6.674 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.395 -5.651 -6.846 1.00 0.00 H new ATOM 0 HE ARG A 5 9.102 -2.905 -7.635 1.00 0.00 H new ATOM 0 HH11 ARG A 5 11.806 -3.169 -8.761 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.529 -3.893 -10.349 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.277 -4.978 -9.488 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.494 -4.936 -10.768 1.00 0.00 H new ATOM 91 N ILE A 6 7.496 -3.174 -1.706 1.00 0.00 N ATOM 92 CA ILE A 6 7.721 -3.858 -0.369 1.00 0.00 C ATOM 93 C ILE A 6 6.445 -4.609 0.023 1.00 0.00 C ATOM 94 O ILE A 6 5.357 -4.257 -0.387 1.00 0.00 O ATOM 95 CB ILE A 6 8.101 -2.828 0.726 1.00 0.00 C ATOM 96 CG1 ILE A 6 9.443 -2.155 0.325 1.00 0.00 C ATOM 97 CG2 ILE A 6 8.274 -3.549 2.082 1.00 0.00 C ATOM 98 CD1 ILE A 6 9.812 -0.974 1.277 1.00 0.00 C ATOM 0 H ILE A 6 7.139 -2.220 -1.652 1.00 0.00 H new ATOM 0 HA ILE A 6 8.549 -4.560 -0.461 1.00 0.00 H new ATOM 0 HB ILE A 6 7.316 -2.078 0.819 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.241 -2.898 0.343 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.373 -1.787 -0.699 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.541 -2.822 2.849 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.339 -4.039 2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.064 -4.296 1.999 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.757 -0.533 0.960 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.028 -0.218 1.240 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.909 -1.346 2.297 1.00 0.00 H new ATOM 110 N LEU A 7 6.619 -5.639 0.820 1.00 0.00 N ATOM 111 CA LEU A 7 5.469 -6.504 1.269 1.00 0.00 C ATOM 112 C LEU A 7 5.137 -6.190 2.746 1.00 0.00 C ATOM 113 O LEU A 7 5.849 -6.583 3.649 1.00 0.00 O ATOM 114 CB LEU A 7 5.905 -7.990 1.114 1.00 0.00 C ATOM 115 CG LEU A 7 5.730 -8.525 -0.345 1.00 0.00 C ATOM 116 CD1 LEU A 7 4.246 -8.836 -0.663 1.00 0.00 C ATOM 117 CD2 LEU A 7 6.278 -7.522 -1.383 1.00 0.00 C ATOM 0 H LEU A 7 7.527 -5.925 1.187 1.00 0.00 H new ATOM 0 HA LEU A 7 4.579 -6.313 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.949 -8.090 1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.320 -8.608 1.795 1.00 0.00 H new ATOM 0 HG LEU A 7 6.304 -9.449 -0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.163 -9.205 -1.685 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.877 -9.594 0.028 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.653 -7.928 -0.556 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.141 -7.925 -2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.741 -6.577 -1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.340 -7.354 -1.202 1.00 0.00 H new ATOM 129 N MET A 8 4.050 -5.481 2.940 1.00 0.00 N ATOM 130 CA MET A 8 3.554 -5.136 4.320 1.00 0.00 C ATOM 131 C MET A 8 2.023 -5.004 4.285 1.00 0.00 C ATOM 132 O MET A 8 1.462 -4.658 3.270 1.00 0.00 O ATOM 133 CB MET A 8 4.245 -3.852 4.835 1.00 0.00 C ATOM 134 CG MET A 8 3.896 -2.568 4.027 1.00 0.00 C ATOM 135 SD MET A 8 4.042 -0.994 4.914 1.00 0.00 S ATOM 136 CE MET A 8 2.450 -1.047 5.775 1.00 0.00 C ATOM 0 H MET A 8 3.470 -5.117 2.184 1.00 0.00 H new ATOM 0 HA MET A 8 3.808 -5.931 5.021 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.968 -3.697 5.878 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.325 -4.000 4.811 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.544 -2.528 3.152 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.873 -2.661 3.662 1.00 0.00 H new ATOM 0 HE1 MET A 8 2.322 -0.136 6.360 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.644 -1.125 5.045 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.424 -1.911 6.438 1.00 0.00 H new ATOM 146 N GLU A 9 1.391 -5.275 5.393 1.00 0.00 N ATOM 147 CA GLU A 9 -0.113 -5.285 5.433 1.00 0.00 C ATOM 148 C GLU A 9 -0.712 -3.874 5.376 1.00 0.00 C ATOM 149 O GLU A 9 -0.033 -2.894 5.606 1.00 0.00 O ATOM 150 CB GLU A 9 -0.570 -5.952 6.740 1.00 0.00 C ATOM 151 CG GLU A 9 -0.009 -7.389 6.843 1.00 0.00 C ATOM 152 CD GLU A 9 1.489 -7.363 7.176 1.00 0.00 C ATOM 153 OE1 GLU A 9 1.849 -6.534 7.996 1.00 0.00 O ATOM 154 OE2 GLU A 9 2.187 -8.175 6.594 1.00 0.00 O ATOM 0 H GLU A 9 1.846 -5.492 6.280 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.460 -5.833 4.557 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.233 -5.362 7.593 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.659 -5.977 6.780 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.548 -7.941 7.613 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.169 -7.916 5.902 1.00 0.00 H new ATOM 161 N CYS A 10 -1.993 -3.812 5.065 1.00 0.00 N ATOM 162 CA CYS A 10 -2.704 -2.488 5.013 1.00 0.00 C ATOM 163 C CYS A 10 -4.224 -2.687 5.100 1.00 0.00 C ATOM 164 O CYS A 10 -4.745 -3.707 4.694 1.00 0.00 O ATOM 165 CB CYS A 10 -2.367 -1.817 3.677 1.00 0.00 C ATOM 166 SG CYS A 10 -2.610 -2.811 2.185 1.00 0.00 S ATOM 0 H CYS A 10 -2.574 -4.621 4.846 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.384 -1.872 5.853 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.972 -0.915 3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.325 -1.500 3.709 1.00 0.00 H new ATOM 171 N LYS A 11 -4.905 -1.689 5.636 1.00 0.00 N ATOM 172 CA LYS A 11 -6.412 -1.727 5.756 1.00 0.00 C ATOM 173 C LYS A 11 -7.042 -0.735 4.768 1.00 0.00 C ATOM 174 O LYS A 11 -8.082 -1.002 4.201 1.00 0.00 O ATOM 175 CB LYS A 11 -6.792 -1.363 7.204 1.00 0.00 C ATOM 176 CG LYS A 11 -6.414 0.116 7.529 1.00 0.00 C ATOM 177 CD LYS A 11 -6.308 0.351 9.070 1.00 0.00 C ATOM 178 CE LYS A 11 -4.935 -0.092 9.617 1.00 0.00 C ATOM 179 NZ LYS A 11 -4.798 0.306 11.047 1.00 0.00 N ATOM 0 H LYS A 11 -4.476 -0.839 6.000 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.785 -2.723 5.518 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.862 -1.509 7.350 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.282 -2.033 7.896 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.464 0.363 7.055 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.164 0.786 7.108 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.465 1.407 9.290 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.099 -0.201 9.578 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.828 -1.173 9.521 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.137 0.361 9.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.870 0.002 11.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.880 1.340 11.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.549 -0.146 11.607 1.00 0.00 H new ATOM 193 N LYS A 12 -6.392 0.397 4.585 1.00 0.00 N ATOM 194 CA LYS A 12 -6.856 1.420 3.562 1.00 0.00 C ATOM 195 C LYS A 12 -5.673 1.860 2.713 1.00 0.00 C ATOM 196 O LYS A 12 -4.527 1.707 3.087 1.00 0.00 O ATOM 197 CB LYS A 12 -7.514 2.650 4.231 1.00 0.00 C ATOM 198 CG LYS A 12 -6.559 3.372 5.206 1.00 0.00 C ATOM 199 CD LYS A 12 -7.186 4.694 5.699 1.00 0.00 C ATOM 200 CE LYS A 12 -8.468 4.439 6.527 1.00 0.00 C ATOM 201 NZ LYS A 12 -9.638 4.242 5.625 1.00 0.00 N ATOM 0 H LYS A 12 -5.553 0.664 5.101 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.611 0.948 2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.838 3.349 3.460 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.407 2.333 4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.342 2.726 6.057 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.610 3.576 4.710 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.462 5.237 6.306 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.424 5.326 4.844 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.333 3.559 7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.652 5.282 7.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.396 4.903 5.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.352 4.420 4.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.984 3.265 5.713 1.00 0.00 H new ATOM 215 N ASP A 13 -5.994 2.397 1.584 1.00 0.00 N ATOM 216 CA ASP A 13 -4.928 2.849 0.645 1.00 0.00 C ATOM 217 C ASP A 13 -3.981 3.853 1.318 1.00 0.00 C ATOM 218 O ASP A 13 -2.774 3.710 1.261 1.00 0.00 O ATOM 219 CB ASP A 13 -5.608 3.493 -0.580 1.00 0.00 C ATOM 220 CG ASP A 13 -6.304 2.418 -1.423 1.00 0.00 C ATOM 221 OD1 ASP A 13 -6.722 1.443 -0.820 1.00 0.00 O ATOM 222 OD2 ASP A 13 -6.378 2.633 -2.622 1.00 0.00 O ATOM 0 H ASP A 13 -6.950 2.547 1.261 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.327 1.993 0.340 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.335 4.237 -0.253 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.867 4.016 -1.184 1.00 0.00 H new ATOM 227 N SER A 14 -4.546 4.841 1.946 1.00 0.00 N ATOM 228 CA SER A 14 -3.702 5.898 2.590 1.00 0.00 C ATOM 229 C SER A 14 -2.925 5.353 3.794 1.00 0.00 C ATOM 230 O SER A 14 -2.119 6.055 4.374 1.00 0.00 O ATOM 231 CB SER A 14 -4.614 7.034 3.055 1.00 0.00 C ATOM 232 OG SER A 14 -5.381 6.456 4.101 1.00 0.00 O ATOM 0 H SER A 14 -5.553 4.969 2.045 1.00 0.00 H new ATOM 0 HA SER A 14 -2.977 6.251 1.857 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.037 7.889 3.409 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.250 7.392 2.245 1.00 0.00 H new ATOM 0 HG SER A 14 -5.999 7.125 4.462 1.00 0.00 H new ATOM 238 N ASP A 15 -3.174 4.121 4.154 1.00 0.00 N ATOM 239 CA ASP A 15 -2.437 3.539 5.319 1.00 0.00 C ATOM 240 C ASP A 15 -0.943 3.438 5.001 1.00 0.00 C ATOM 241 O ASP A 15 -0.109 3.502 5.882 1.00 0.00 O ATOM 242 CB ASP A 15 -2.972 2.127 5.603 1.00 0.00 C ATOM 243 CG ASP A 15 -2.282 1.551 6.844 1.00 0.00 C ATOM 244 OD1 ASP A 15 -2.637 2.003 7.920 1.00 0.00 O ATOM 245 OD2 ASP A 15 -1.441 0.690 6.644 1.00 0.00 O ATOM 0 H ASP A 15 -3.844 3.500 3.701 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.583 4.184 6.186 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.050 2.161 5.758 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.794 1.481 4.743 1.00 0.00 H new ATOM 250 N CYS A 16 -0.645 3.279 3.739 1.00 0.00 N ATOM 251 CA CYS A 16 0.775 3.080 3.307 1.00 0.00 C ATOM 252 C CYS A 16 1.552 4.398 3.237 1.00 0.00 C ATOM 253 O CYS A 16 0.980 5.469 3.232 1.00 0.00 O ATOM 254 CB CYS A 16 0.730 2.432 1.919 1.00 0.00 C ATOM 255 SG CYS A 16 -0.310 0.967 1.758 1.00 0.00 S ATOM 0 H CYS A 16 -1.328 3.278 2.981 1.00 0.00 H new ATOM 0 HA CYS A 16 1.291 2.454 4.035 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.384 3.178 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.747 2.163 1.633 1.00 0.00 H new ATOM 260 N LEU A 17 2.860 4.275 3.185 1.00 0.00 N ATOM 261 CA LEU A 17 3.746 5.483 3.061 1.00 0.00 C ATOM 262 C LEU A 17 3.842 5.868 1.574 1.00 0.00 C ATOM 263 O LEU A 17 3.326 5.179 0.713 1.00 0.00 O ATOM 264 CB LEU A 17 5.153 5.158 3.658 1.00 0.00 C ATOM 265 CG LEU A 17 5.555 3.687 3.404 1.00 0.00 C ATOM 266 CD1 LEU A 17 5.488 3.349 1.898 1.00 0.00 C ATOM 267 CD2 LEU A 17 6.989 3.475 3.919 1.00 0.00 C ATOM 0 H LEU A 17 3.356 3.384 3.223 1.00 0.00 H new ATOM 0 HA LEU A 17 3.333 6.325 3.616 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.898 5.820 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.148 5.354 4.730 1.00 0.00 H new ATOM 0 HG LEU A 17 4.861 3.030 3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.775 2.309 1.745 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.471 3.502 1.536 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.170 3.998 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.288 2.441 3.747 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.668 4.142 3.389 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.028 3.691 4.987 1.00 0.00 H new ATOM 279 N ALA A 18 4.482 6.975 1.294 1.00 0.00 N ATOM 280 CA ALA A 18 4.636 7.395 -0.133 1.00 0.00 C ATOM 281 C ALA A 18 3.275 7.426 -0.847 1.00 0.00 C ATOM 282 O ALA A 18 2.256 7.664 -0.230 1.00 0.00 O ATOM 283 CB ALA A 18 5.577 6.407 -0.834 1.00 0.00 C ATOM 0 H ALA A 18 4.900 7.600 1.983 1.00 0.00 H new ATOM 0 HA ALA A 18 5.053 8.401 -0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.700 6.699 -1.877 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.548 6.415 -0.338 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.153 5.404 -0.786 1.00 0.00 H new ATOM 289 N GLU A 19 3.289 7.186 -2.137 1.00 0.00 N ATOM 290 CA GLU A 19 2.024 7.199 -2.947 1.00 0.00 C ATOM 291 C GLU A 19 1.465 5.762 -3.093 1.00 0.00 C ATOM 292 O GLU A 19 0.704 5.493 -4.000 1.00 0.00 O ATOM 293 CB GLU A 19 2.407 7.781 -4.338 1.00 0.00 C ATOM 294 CG GLU A 19 1.174 8.346 -5.078 1.00 0.00 C ATOM 295 CD GLU A 19 0.682 9.625 -4.390 1.00 0.00 C ATOM 296 OE1 GLU A 19 1.528 10.471 -4.151 1.00 0.00 O ATOM 297 OE2 GLU A 19 -0.511 9.683 -4.142 1.00 0.00 O ATOM 0 H GLU A 19 4.133 6.979 -2.671 1.00 0.00 H new ATOM 0 HA GLU A 19 1.249 7.798 -2.469 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.149 8.570 -4.211 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.870 7.002 -4.944 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.430 8.558 -6.116 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.377 7.602 -5.092 1.00 0.00 H new ATOM 304 N CYS A 20 1.843 4.849 -2.209 1.00 0.00 N ATOM 305 CA CYS A 20 1.343 3.446 -2.355 1.00 0.00 C ATOM 306 C CYS A 20 -0.155 3.380 -2.049 1.00 0.00 C ATOM 307 O CYS A 20 -0.752 4.299 -1.524 1.00 0.00 O ATOM 308 CB CYS A 20 2.143 2.504 -1.405 1.00 0.00 C ATOM 309 SG CYS A 20 3.706 1.806 -2.000 1.00 0.00 S ATOM 0 H CYS A 20 2.461 5.017 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 20 1.492 3.117 -3.383 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.353 3.057 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.491 1.674 -1.134 1.00 0.00 H new ATOM 314 N VAL A 21 -0.704 2.250 -2.408 1.00 0.00 N ATOM 315 CA VAL A 21 -2.162 1.960 -2.198 1.00 0.00 C ATOM 316 C VAL A 21 -2.313 0.503 -1.766 1.00 0.00 C ATOM 317 O VAL A 21 -1.425 -0.295 -1.980 1.00 0.00 O ATOM 318 CB VAL A 21 -2.912 2.194 -3.519 1.00 0.00 C ATOM 319 CG1 VAL A 21 -2.749 3.662 -3.930 1.00 0.00 C ATOM 320 CG2 VAL A 21 -2.334 1.293 -4.626 1.00 0.00 C ATOM 0 H VAL A 21 -0.189 1.490 -2.852 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.574 2.613 -1.429 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.966 1.955 -3.380 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.278 3.838 -4.867 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.162 4.305 -3.153 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.691 3.887 -4.063 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.874 1.468 -5.557 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.279 1.525 -4.770 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.440 0.248 -4.336 1.00 0.00 H new ATOM 330 N CYS A 22 -3.438 0.170 -1.174 1.00 0.00 N ATOM 331 CA CYS A 22 -3.623 -1.241 -0.650 1.00 0.00 C ATOM 332 C CYS A 22 -4.132 -2.166 -1.780 1.00 0.00 C ATOM 333 O CYS A 22 -5.276 -2.084 -2.180 1.00 0.00 O ATOM 334 CB CYS A 22 -4.606 -1.217 0.545 1.00 0.00 C ATOM 335 SG CYS A 22 -4.564 -2.616 1.695 1.00 0.00 S ATOM 0 H CYS A 22 -4.229 0.797 -1.028 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.667 -1.636 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.419 -0.307 1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.618 -1.140 0.146 1.00 0.00 H new ATOM 340 N LEU A 23 -3.262 -3.029 -2.271 1.00 0.00 N ATOM 341 CA LEU A 23 -3.639 -3.934 -3.409 1.00 0.00 C ATOM 342 C LEU A 23 -4.579 -5.072 -2.961 1.00 0.00 C ATOM 343 O LEU A 23 -4.910 -5.199 -1.800 1.00 0.00 O ATOM 344 CB LEU A 23 -2.343 -4.528 -4.000 1.00 0.00 C ATOM 345 CG LEU A 23 -1.429 -3.438 -4.614 1.00 0.00 C ATOM 346 CD1 LEU A 23 -0.158 -4.145 -5.128 1.00 0.00 C ATOM 347 CD2 LEU A 23 -2.128 -2.696 -5.794 1.00 0.00 C ATOM 0 H LEU A 23 -2.307 -3.143 -1.930 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.179 -3.351 -4.155 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.799 -5.059 -3.219 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.597 -5.261 -4.766 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.195 -2.689 -3.857 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.514 -3.409 -5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.343 -4.642 -4.297 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.432 -4.884 -5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.455 -1.940 -6.198 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.380 -3.412 -6.576 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.038 -2.217 -5.434 1.00 0.00 H new ATOM 359 N GLU A 24 -4.985 -5.868 -3.927 1.00 0.00 N ATOM 360 CA GLU A 24 -5.975 -6.974 -3.680 1.00 0.00 C ATOM 361 C GLU A 24 -5.671 -7.855 -2.466 1.00 0.00 C ATOM 362 O GLU A 24 -6.571 -8.280 -1.769 1.00 0.00 O ATOM 363 CB GLU A 24 -6.041 -7.866 -4.951 1.00 0.00 C ATOM 364 CG GLU A 24 -7.292 -8.754 -4.908 1.00 0.00 C ATOM 365 CD GLU A 24 -7.312 -9.663 -6.142 1.00 0.00 C ATOM 366 OE1 GLU A 24 -6.638 -10.679 -6.076 1.00 0.00 O ATOM 367 OE2 GLU A 24 -7.997 -9.290 -7.079 1.00 0.00 O ATOM 0 H GLU A 24 -4.667 -5.797 -4.893 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.926 -6.490 -3.459 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.060 -7.240 -5.843 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.147 -8.486 -5.016 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.294 -9.356 -3.999 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.190 -8.136 -4.883 1.00 0.00 H new ATOM 374 N HIS A 25 -4.428 -8.112 -2.238 1.00 0.00 N ATOM 375 CA HIS A 25 -4.039 -9.039 -1.126 1.00 0.00 C ATOM 376 C HIS A 25 -4.214 -8.362 0.233 1.00 0.00 C ATOM 377 O HIS A 25 -4.153 -9.006 1.262 1.00 0.00 O ATOM 378 CB HIS A 25 -2.566 -9.429 -1.309 1.00 0.00 C ATOM 379 CG HIS A 25 -2.359 -9.948 -2.739 1.00 0.00 C ATOM 380 ND1 HIS A 25 -2.940 -10.969 -3.230 1.00 0.00 N ATOM 381 CD2 HIS A 25 -1.556 -9.473 -3.769 1.00 0.00 C ATOM 382 CE1 HIS A 25 -2.570 -11.158 -4.443 1.00 0.00 C ATOM 383 NE2 HIS A 25 -1.700 -10.251 -4.846 1.00 0.00 N ATOM 0 H HIS A 25 -3.649 -7.724 -2.770 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.679 -9.921 -1.157 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.923 -8.568 -1.124 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.287 -10.196 -0.586 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.913 -8.607 -3.708 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.929 -11.966 -5.063 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.248 -10.165 -5.756 1.00 0.00 H new ATOM 391 N GLY A 26 -4.428 -7.071 0.210 1.00 0.00 N ATOM 392 CA GLY A 26 -4.537 -6.289 1.488 1.00 0.00 C ATOM 393 C GLY A 26 -3.150 -5.793 1.917 1.00 0.00 C ATOM 394 O GLY A 26 -2.945 -5.437 3.061 1.00 0.00 O ATOM 0 H GLY A 26 -4.533 -6.519 -0.641 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.209 -5.442 1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.968 -6.913 2.271 1.00 0.00 H new ATOM 398 N TYR A 27 -2.220 -5.782 0.977 1.00 0.00 N ATOM 399 CA TYR A 27 -0.820 -5.273 1.239 1.00 0.00 C ATOM 400 C TYR A 27 -0.551 -4.061 0.330 1.00 0.00 C ATOM 401 O TYR A 27 -1.143 -3.914 -0.720 1.00 0.00 O ATOM 402 CB TYR A 27 0.220 -6.366 0.898 1.00 0.00 C ATOM 403 CG TYR A 27 0.171 -7.533 1.914 1.00 0.00 C ATOM 404 CD1 TYR A 27 -0.970 -8.365 1.994 1.00 0.00 C ATOM 405 CD2 TYR A 27 1.273 -7.803 2.778 1.00 0.00 C ATOM 406 CE1 TYR A 27 -1.020 -9.441 2.912 1.00 0.00 C ATOM 407 CE2 TYR A 27 1.222 -8.880 3.694 1.00 0.00 C ATOM 408 CZ TYR A 27 0.075 -9.705 3.767 1.00 0.00 C ATOM 409 OH TYR A 27 0.025 -10.756 4.660 1.00 0.00 O ATOM 0 H TYR A 27 -2.374 -6.110 0.023 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.736 -5.000 2.291 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.032 -6.748 -0.106 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.219 -5.930 0.891 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.814 -8.177 1.346 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.154 -7.180 2.733 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.900 -10.065 2.960 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.064 -9.074 4.342 1.00 0.00 H new ATOM 0 HH TYR A 27 0.862 -10.794 5.168 1.00 0.00 H new ATOM 419 N CYS A 28 0.345 -3.231 0.775 1.00 0.00 N ATOM 420 CA CYS A 28 0.736 -2.026 -0.018 1.00 0.00 C ATOM 421 C CYS A 28 1.539 -2.426 -1.260 1.00 0.00 C ATOM 422 O CYS A 28 2.263 -3.402 -1.237 1.00 0.00 O ATOM 423 CB CYS A 28 1.618 -1.135 0.867 1.00 0.00 C ATOM 424 SG CYS A 28 0.887 -0.523 2.396 1.00 0.00 S ATOM 0 H CYS A 28 0.832 -3.333 1.665 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.165 -1.502 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.518 -1.695 1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.934 -0.276 0.275 1.00 0.00 H new ATOM 429 N GLY A 29 1.401 -1.669 -2.322 1.00 0.00 N ATOM 430 CA GLY A 29 2.213 -1.978 -3.537 1.00 0.00 C ATOM 431 C GLY A 29 3.697 -1.747 -3.248 1.00 0.00 C ATOM 432 O GLY A 29 4.379 -1.369 -4.186 1.00 0.00 O ATOM 433 OXT GLY A 29 4.066 -1.962 -2.105 1.00 0.00 O ATOM 0 H GLY A 29 0.775 -0.868 -2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.050 -3.012 -3.840 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.894 -1.348 -4.368 1.00 0.00 H new TER 437 GLY A 29