USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 235 hydrogens (2 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 GLY N :NH3+ 138:sc= 0.268 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -105:sc= -0.644 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0647 K(o=-0.065,f=-1.6!) USER MOD Single : A 26 GLN : amide:sc= -0.648 K(o=-0.65,f=0.75) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.083 -3.905 -4.659 1.00 1.00 N ATOM 2 CA GLY A 1 4.012 -3.305 -3.810 1.00 1.00 C ATOM 3 C GLY A 1 2.783 -3.196 -4.709 1.00 1.00 C ATOM 4 O GLY A 1 2.944 -3.300 -5.908 1.00 1.00 O ATOM 0 H1 GLY A 1 5.983 -3.416 -4.479 1.00 1.00 H new ATOM 0 H2 GLY A 1 5.185 -4.914 -4.428 1.00 1.00 H new ATOM 0 H3 GLY A 1 4.828 -3.804 -5.662 1.00 1.00 H new ATOM 0 HA2 GLY A 1 3.807 -3.929 -2.940 1.00 1.00 H new ATOM 0 HA3 GLY A 1 4.311 -2.326 -3.436 1.00 1.00 H new ATOM 10 N ILE A 2 1.621 -3.003 -4.139 1.00 1.00 N ATOM 11 CA ILE A 2 0.373 -2.889 -4.969 1.00 1.00 C ATOM 12 C ILE A 2 -0.382 -1.552 -4.776 1.00 1.00 C ATOM 13 O ILE A 2 -1.113 -1.134 -5.649 1.00 1.00 O ATOM 14 CB ILE A 2 -0.533 -4.113 -4.611 1.00 1.00 C ATOM 15 CG1 ILE A 2 -0.424 -4.492 -3.100 1.00 1.00 C ATOM 16 CG2 ILE A 2 -0.075 -5.307 -5.491 1.00 1.00 C ATOM 17 CD1 ILE A 2 -1.482 -5.559 -2.713 1.00 1.00 C ATOM 0 H ILE A 2 1.478 -2.919 -3.133 1.00 1.00 H new ATOM 0 HA ILE A 2 0.649 -2.896 -6.024 1.00 1.00 H new ATOM 0 HB ILE A 2 -1.576 -3.860 -4.801 1.00 1.00 H new ATOM 0 HG12 ILE A 2 0.575 -4.873 -2.889 1.00 1.00 H new ATOM 0 HG13 ILE A 2 -0.561 -3.601 -2.488 1.00 1.00 H new ATOM 0 HG21 ILE A 2 -0.687 -6.180 -5.267 1.00 1.00 H new ATOM 0 HG22 ILE A 2 -0.186 -5.047 -6.544 1.00 1.00 H new ATOM 0 HG23 ILE A 2 0.970 -5.533 -5.281 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -1.382 -5.803 -1.655 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -2.481 -5.166 -2.902 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -1.327 -6.458 -3.309 1.00 1.00 H new ATOM 29 N GLY A 3 -0.170 -0.945 -3.631 1.00 1.00 N ATOM 30 CA GLY A 3 -0.796 0.366 -3.232 1.00 1.00 C ATOM 31 C GLY A 3 -1.519 1.135 -4.343 1.00 1.00 C ATOM 32 O GLY A 3 -2.721 1.301 -4.300 1.00 1.00 O ATOM 0 H GLY A 3 0.448 -1.327 -2.915 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -1.507 0.176 -2.428 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -0.016 1.008 -2.822 1.00 1.00 H new ATOM 36 N ALA A 4 -0.767 1.580 -5.316 1.00 1.00 N ATOM 37 CA ALA A 4 -1.385 2.344 -6.453 1.00 1.00 C ATOM 38 C ALA A 4 -1.617 1.401 -7.629 1.00 1.00 C ATOM 39 O ALA A 4 -2.533 1.582 -8.406 1.00 1.00 O ATOM 40 CB ALA A 4 -0.446 3.469 -6.890 1.00 1.00 C ATOM 0 H ALA A 4 0.243 1.451 -5.377 1.00 1.00 H new ATOM 0 HA ALA A 4 -2.334 2.769 -6.127 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -0.898 4.020 -7.715 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -0.274 4.145 -6.053 1.00 1.00 H new ATOM 0 HB3 ALA A 4 0.504 3.044 -7.215 1.00 1.00 H new ATOM 46 N VAL A 5 -0.774 0.410 -7.719 1.00 1.00 N ATOM 47 CA VAL A 5 -0.872 -0.599 -8.815 1.00 1.00 C ATOM 48 C VAL A 5 -2.296 -1.182 -8.832 1.00 1.00 C ATOM 49 O VAL A 5 -2.761 -1.632 -9.858 1.00 1.00 O ATOM 50 CB VAL A 5 0.178 -1.732 -8.568 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.516 -2.423 -9.908 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.499 -1.158 -7.973 1.00 1.00 C ATOM 0 H VAL A 5 -0.006 0.253 -7.067 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.666 -0.132 -9.778 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.256 -2.440 -7.862 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.248 -3.212 -9.736 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.390 -2.854 -10.334 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.929 -1.690 -10.601 1.00 1.00 H new ATOM 0 HG21 VAL A 5 2.209 -1.970 -7.813 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.926 -0.434 -8.667 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.287 -0.668 -7.023 1.00 1.00 H new ATOM 62 N LEU A 6 -2.949 -1.157 -7.698 1.00 1.00 N ATOM 63 CA LEU A 6 -4.347 -1.700 -7.610 1.00 1.00 C ATOM 64 C LEU A 6 -5.412 -0.639 -7.898 1.00 1.00 C ATOM 65 O LEU A 6 -6.559 -0.974 -8.118 1.00 1.00 O ATOM 66 CB LEU A 6 -4.602 -2.259 -6.202 1.00 1.00 C ATOM 67 CG LEU A 6 -3.839 -3.574 -6.011 1.00 1.00 C ATOM 68 CD1 LEU A 6 -4.004 -4.012 -4.541 1.00 1.00 C ATOM 69 CD2 LEU A 6 -4.407 -4.685 -6.925 1.00 1.00 C ATOM 0 H LEU A 6 -2.577 -0.784 -6.825 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.425 -2.481 -8.367 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.286 -1.534 -5.452 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.669 -2.424 -6.056 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.791 -3.419 -6.267 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.469 -4.948 -4.378 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.598 -3.243 -3.884 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -5.062 -4.156 -4.321 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -3.847 -5.607 -6.769 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -5.457 -4.853 -6.684 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -4.319 -4.379 -7.967 1.00 1.00 H new ATOM 81 N LYS A 7 -5.021 0.606 -7.890 1.00 1.00 N ATOM 82 CA LYS A 7 -5.997 1.715 -8.162 1.00 1.00 C ATOM 83 C LYS A 7 -5.871 2.230 -9.612 1.00 1.00 C ATOM 84 O LYS A 7 -6.552 3.155 -10.006 1.00 1.00 O ATOM 85 CB LYS A 7 -5.740 2.871 -7.144 1.00 1.00 C ATOM 86 CG LYS A 7 -6.878 2.892 -6.072 1.00 1.00 C ATOM 87 CD LYS A 7 -8.213 3.397 -6.718 1.00 1.00 C ATOM 88 CE LYS A 7 -9.451 2.761 -6.029 1.00 1.00 C ATOM 89 NZ LYS A 7 -9.693 3.390 -4.687 1.00 1.00 N ATOM 0 H LYS A 7 -4.065 0.910 -7.707 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.012 1.335 -8.042 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.773 2.734 -6.659 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.702 3.827 -7.666 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -7.019 1.893 -5.660 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -6.597 3.542 -5.243 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -8.269 4.483 -6.640 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -8.220 3.153 -7.780 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -10.330 2.889 -6.660 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -9.297 1.688 -5.911 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -10.525 2.951 -4.243 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -8.860 3.246 -4.081 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -9.862 4.409 -4.807 1.00 1.00 H new ATOM 103 N VAL A 8 -4.992 1.611 -10.351 1.00 1.00 N ATOM 104 CA VAL A 8 -4.742 1.982 -11.780 1.00 1.00 C ATOM 105 C VAL A 8 -5.648 1.170 -12.724 1.00 1.00 C ATOM 106 O VAL A 8 -6.288 1.707 -13.612 1.00 1.00 O ATOM 107 CB VAL A 8 -3.217 1.724 -11.997 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.815 1.595 -13.476 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.394 2.849 -11.319 1.00 1.00 C ATOM 0 H VAL A 8 -4.417 0.838 -10.015 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.986 3.021 -12.004 1.00 1.00 H new ATOM 0 HB VAL A 8 -2.997 0.761 -11.537 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.742 1.417 -13.547 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.352 0.761 -13.928 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -3.066 2.516 -14.003 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.331 2.665 -11.473 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.663 3.811 -11.756 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.609 2.864 -10.250 1.00 1.00 H new ATOM 119 N LEU A 9 -5.674 -0.111 -12.480 1.00 1.00 N ATOM 120 CA LEU A 9 -6.511 -1.024 -13.319 1.00 1.00 C ATOM 121 C LEU A 9 -7.950 -1.154 -12.799 1.00 1.00 C ATOM 122 O LEU A 9 -8.675 -2.077 -13.112 1.00 1.00 O ATOM 123 CB LEU A 9 -5.812 -2.385 -13.355 1.00 1.00 C ATOM 124 CG LEU A 9 -5.994 -3.217 -12.071 1.00 1.00 C ATOM 125 CD1 LEU A 9 -4.898 -4.278 -12.119 1.00 1.00 C ATOM 126 CD2 LEU A 9 -5.832 -2.377 -10.792 1.00 1.00 C ATOM 0 H LEU A 9 -5.151 -0.569 -11.734 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.602 -0.607 -14.322 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -6.193 -2.955 -14.202 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -4.747 -2.231 -13.528 1.00 1.00 H new ATOM 0 HG LEU A 9 -7.000 -3.635 -12.035 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -4.965 -4.910 -11.234 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -5.023 -4.890 -13.012 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -3.922 -3.792 -12.145 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -5.970 -3.014 -9.918 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -4.834 -1.940 -10.768 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -6.577 -1.581 -10.783 1.00 1.00 H new ATOM 138 N THR A 10 -8.315 -0.193 -12.004 1.00 1.00 N ATOM 139 CA THR A 10 -9.678 -0.148 -11.403 1.00 1.00 C ATOM 140 C THR A 10 -10.571 0.774 -12.244 1.00 1.00 C ATOM 141 O THR A 10 -11.782 0.711 -12.143 1.00 1.00 O ATOM 142 CB THR A 10 -9.535 0.369 -9.944 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.127 0.466 -9.715 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.022 -0.675 -8.920 1.00 1.00 C ATOM 0 H THR A 10 -7.711 0.585 -11.737 1.00 1.00 H new ATOM 0 HA THR A 10 -10.142 -1.134 -11.389 1.00 1.00 H new ATOM 0 HB THR A 10 -10.101 1.294 -9.832 1.00 1.00 H new ATOM 0 HG1 THR A 10 -7.838 -0.272 -9.139 1.00 1.00 H new ATOM 0 HG21 THR A 10 -9.906 -0.277 -7.912 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.073 -0.901 -9.103 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.432 -1.586 -9.021 1.00 1.00 H new ATOM 152 N THR A 11 -9.942 1.602 -13.042 1.00 1.00 N ATOM 153 CA THR A 11 -10.716 2.538 -13.916 1.00 1.00 C ATOM 154 C THR A 11 -10.291 2.274 -15.366 1.00 1.00 C ATOM 155 O THR A 11 -11.101 1.892 -16.186 1.00 1.00 O ATOM 156 CB THR A 11 -10.410 4.008 -13.515 1.00 1.00 C ATOM 157 OG1 THR A 11 -10.640 4.031 -12.113 1.00 1.00 O ATOM 158 CG2 THR A 11 -11.459 4.989 -14.110 1.00 1.00 C ATOM 0 H THR A 11 -8.928 1.670 -13.126 1.00 1.00 H new ATOM 0 HA THR A 11 -11.788 2.378 -13.804 1.00 1.00 H new ATOM 0 HB THR A 11 -9.413 4.296 -13.849 1.00 1.00 H new ATOM 0 HG1 THR A 11 -10.467 4.932 -11.768 1.00 1.00 H new ATOM 0 HG21 THR A 11 -11.215 6.008 -13.810 1.00 1.00 H new ATOM 0 HG22 THR A 11 -11.448 4.918 -15.198 1.00 1.00 H new ATOM 0 HG23 THR A 11 -12.451 4.729 -13.740 1.00 1.00 H new ATOM 166 N GLY A 12 -9.027 2.488 -15.651 1.00 1.00 N ATOM 167 CA GLY A 12 -8.494 2.263 -17.028 1.00 1.00 C ATOM 168 C GLY A 12 -7.097 1.635 -16.935 1.00 1.00 C ATOM 169 O GLY A 12 -6.919 0.553 -16.415 1.00 1.00 O ATOM 0 H GLY A 12 -8.335 2.814 -14.976 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -9.163 1.609 -17.587 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.445 3.207 -17.570 1.00 1.00 H new ATOM 173 N LEU A 13 -6.152 2.367 -17.460 1.00 1.00 N ATOM 174 CA LEU A 13 -4.706 1.963 -17.484 1.00 1.00 C ATOM 175 C LEU A 13 -3.854 3.266 -17.458 1.00 1.00 C ATOM 176 O LEU A 13 -3.107 3.552 -18.380 1.00 1.00 O ATOM 177 CB LEU A 13 -4.430 1.141 -18.780 1.00 1.00 C ATOM 178 CG LEU A 13 -4.555 -0.386 -18.508 1.00 1.00 C ATOM 179 CD1 LEU A 13 -5.630 -0.985 -19.441 1.00 1.00 C ATOM 180 CD2 LEU A 13 -3.206 -1.076 -18.799 1.00 1.00 C ATOM 0 H LEU A 13 -6.328 3.273 -17.895 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.449 1.341 -16.626 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.135 1.434 -19.558 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.431 1.367 -19.153 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.833 -0.543 -17.466 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -5.720 -2.055 -19.253 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.588 -0.501 -19.250 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.342 -0.822 -20.480 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.296 -2.145 -18.608 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.933 -0.915 -19.842 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.435 -0.655 -18.153 1.00 1.00 H new ATOM 192 N PRO A 14 -3.992 4.048 -16.414 1.00 1.00 N ATOM 193 CA PRO A 14 -3.211 5.298 -16.221 1.00 1.00 C ATOM 194 C PRO A 14 -3.552 6.279 -17.351 1.00 1.00 C ATOM 195 O PRO A 14 -4.569 6.944 -17.297 1.00 1.00 O ATOM 196 CB PRO A 14 -3.581 5.904 -14.847 1.00 1.00 C ATOM 197 CG PRO A 14 -4.455 4.829 -14.164 1.00 1.00 C ATOM 198 CD PRO A 14 -4.923 3.858 -15.269 1.00 1.00 C ATOM 0 HA PRO A 14 -2.141 5.092 -16.245 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.690 6.122 -14.258 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -4.125 6.842 -14.962 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -3.887 4.299 -13.400 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -5.310 5.287 -13.666 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.900 2.827 -14.916 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.951 4.071 -15.564 1.00 1.00 H new ATOM 206 N ALA A 15 -2.712 6.341 -18.348 1.00 1.00 N ATOM 207 CA ALA A 15 -2.967 7.275 -19.488 1.00 1.00 C ATOM 208 C ALA A 15 -3.558 6.603 -20.738 1.00 1.00 C ATOM 209 O ALA A 15 -3.981 7.295 -21.641 1.00 1.00 O ATOM 210 CB ALA A 15 -1.644 7.959 -19.852 1.00 1.00 C ATOM 0 H ALA A 15 -1.859 5.786 -18.425 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.720 7.989 -19.154 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.806 8.646 -20.683 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -1.272 8.513 -18.990 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.912 7.205 -20.142 1.00 1.00 H new ATOM 216 N LEU A 16 -3.596 5.295 -20.781 1.00 1.00 N ATOM 217 CA LEU A 16 -4.160 4.591 -21.993 1.00 1.00 C ATOM 218 C LEU A 16 -5.507 5.158 -22.491 1.00 1.00 C ATOM 219 O LEU A 16 -5.740 5.365 -23.673 1.00 1.00 O ATOM 220 CB LEU A 16 -4.318 3.107 -21.644 1.00 1.00 C ATOM 221 CG LEU A 16 -3.003 2.298 -21.885 1.00 1.00 C ATOM 222 CD1 LEU A 16 -2.851 1.951 -23.383 1.00 1.00 C ATOM 223 CD2 LEU A 16 -1.736 3.047 -21.400 1.00 1.00 C ATOM 0 H LEU A 16 -3.265 4.680 -20.038 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.461 4.748 -22.814 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.615 3.011 -20.600 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.121 2.678 -22.244 1.00 1.00 H new ATOM 0 HG LEU A 16 -3.090 1.386 -21.295 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -1.930 1.388 -23.534 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -3.701 1.350 -23.705 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -2.814 2.870 -23.967 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.855 2.435 -21.594 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -1.646 3.993 -21.934 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.815 3.240 -20.330 1.00 1.00 H new ATOM 235 N ILE A 17 -6.364 5.400 -21.535 1.00 1.00 N ATOM 236 CA ILE A 17 -7.714 5.942 -21.826 1.00 1.00 C ATOM 237 C ILE A 17 -7.586 7.319 -22.488 1.00 1.00 C ATOM 238 O ILE A 17 -8.463 7.751 -23.208 1.00 1.00 O ATOM 239 CB ILE A 17 -8.521 6.019 -20.477 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.651 6.102 -19.186 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.386 4.761 -20.335 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.793 7.364 -19.211 1.00 1.00 C ATOM 0 H ILE A 17 -6.176 5.240 -20.545 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.250 5.293 -22.519 1.00 1.00 H new ATOM 0 HB ILE A 17 -9.095 6.943 -20.549 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -8.293 6.107 -18.305 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.014 5.221 -19.111 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.947 4.809 -19.402 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.080 4.700 -21.173 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -8.746 3.878 -20.329 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -6.190 7.412 -18.305 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -6.138 7.342 -20.082 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -7.438 8.241 -19.264 1.00 1.00 H new ATOM 254 N SER A 18 -6.492 7.977 -22.235 1.00 1.00 N ATOM 255 CA SER A 18 -6.262 9.321 -22.831 1.00 1.00 C ATOM 256 C SER A 18 -5.318 9.174 -24.029 1.00 1.00 C ATOM 257 O SER A 18 -4.900 10.140 -24.636 1.00 1.00 O ATOM 258 CB SER A 18 -5.641 10.226 -21.775 1.00 1.00 C ATOM 259 OG SER A 18 -6.608 10.212 -20.730 1.00 1.00 O ATOM 0 H SER A 18 -5.740 7.638 -21.635 1.00 1.00 H new ATOM 0 HA SER A 18 -7.202 9.759 -23.168 1.00 1.00 H new ATOM 0 HB2 SER A 18 -4.676 9.848 -21.437 1.00 1.00 H new ATOM 0 HB3 SER A 18 -5.473 11.234 -22.156 1.00 1.00 H new ATOM 0 HG SER A 18 -6.297 10.773 -19.989 1.00 1.00 H new ATOM 265 N TRP A 19 -5.008 7.948 -24.333 1.00 1.00 N ATOM 266 CA TRP A 19 -4.104 7.603 -25.465 1.00 1.00 C ATOM 267 C TRP A 19 -4.972 7.146 -26.634 1.00 1.00 C ATOM 268 O TRP A 19 -4.978 7.745 -27.692 1.00 1.00 O ATOM 269 CB TRP A 19 -3.125 6.467 -24.990 1.00 1.00 C ATOM 270 CG TRP A 19 -1.667 6.591 -25.492 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.537 6.564 -24.704 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.190 6.724 -26.777 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.572 6.663 -25.399 1.00 1.00 N ATOM 274 CE2 TRP A 19 0.205 6.763 -26.651 1.00 1.00 C ATOM 275 CE3 TRP A 19 -1.774 6.817 -28.038 1.00 1.00 C ATOM 276 CZ2 TRP A 19 1.006 6.895 -27.783 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -0.970 6.949 -29.171 1.00 1.00 C ATOM 278 CH2 TRP A 19 0.415 6.989 -29.042 1.00 1.00 C ATOM 0 H TRP A 19 -5.358 7.137 -23.822 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.506 8.456 -25.785 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.115 6.452 -23.900 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.524 5.507 -25.319 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.561 6.471 -23.628 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.526 6.662 -25.037 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -2.849 6.787 -28.139 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 2.081 6.924 -27.686 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -1.423 7.020 -30.149 1.00 1.00 H new ATOM 0 HH2 TRP A 19 1.034 7.093 -29.921 1.00 1.00 H new ATOM 289 N ILE A 20 -5.710 6.089 -26.423 1.00 1.00 N ATOM 290 CA ILE A 20 -6.572 5.585 -27.516 1.00 1.00 C ATOM 291 C ILE A 20 -7.953 6.233 -27.441 1.00 1.00 C ATOM 292 O ILE A 20 -8.439 6.753 -28.423 1.00 1.00 O ATOM 293 CB ILE A 20 -6.602 4.027 -27.371 1.00 1.00 C ATOM 294 CG1 ILE A 20 -5.736 3.383 -28.497 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.031 3.462 -27.427 1.00 1.00 C ATOM 296 CD1 ILE A 20 -6.431 3.489 -29.886 1.00 1.00 C ATOM 0 H ILE A 20 -5.750 5.562 -25.550 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.189 5.844 -28.503 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.193 3.779 -26.391 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -4.765 3.876 -28.537 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -5.552 2.335 -28.261 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -7.998 2.378 -27.322 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -8.622 3.887 -26.616 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -8.487 3.720 -28.383 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -5.798 3.030 -30.645 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -7.391 2.973 -29.853 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -6.591 4.538 -30.133 1.00 1.00 H new ATOM 308 N LYS A 21 -8.544 6.206 -26.278 1.00 1.00 N ATOM 309 CA LYS A 21 -9.900 6.812 -26.125 1.00 1.00 C ATOM 310 C LYS A 21 -9.854 8.321 -26.375 1.00 1.00 C ATOM 311 O LYS A 21 -10.888 8.951 -26.465 1.00 1.00 O ATOM 312 CB LYS A 21 -10.415 6.496 -24.697 1.00 1.00 C ATOM 313 CG LYS A 21 -11.624 5.532 -24.753 1.00 1.00 C ATOM 314 CD LYS A 21 -12.953 6.334 -24.736 1.00 1.00 C ATOM 315 CE LYS A 21 -13.146 7.038 -23.368 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.386 6.551 -22.664 1.00 1.00 N ATOM 0 H LYS A 21 -8.151 5.794 -25.432 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.582 6.388 -26.862 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.615 6.050 -24.107 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.703 7.420 -24.196 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -11.571 4.923 -25.655 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.593 4.849 -23.904 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.947 7.075 -25.535 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -13.791 5.664 -24.928 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -12.275 6.857 -22.739 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -13.212 8.116 -23.519 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -14.484 7.043 -21.753 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -15.220 6.747 -23.254 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.312 5.527 -22.498 1.00 1.00 H new ATOM 330 N ARG A 22 -8.669 8.870 -26.476 1.00 1.00 N ATOM 331 CA ARG A 22 -8.556 10.338 -26.735 1.00 1.00 C ATOM 332 C ARG A 22 -8.509 10.493 -28.265 1.00 1.00 C ATOM 333 O ARG A 22 -8.847 11.523 -28.811 1.00 1.00 O ATOM 334 CB ARG A 22 -7.274 10.824 -26.066 1.00 1.00 C ATOM 335 CG ARG A 22 -6.979 12.320 -26.401 1.00 1.00 C ATOM 336 CD ARG A 22 -5.739 12.749 -25.587 1.00 1.00 C ATOM 337 NE ARG A 22 -5.371 14.162 -25.929 1.00 1.00 N ATOM 338 CZ ARG A 22 -4.182 14.411 -26.383 1.00 1.00 C ATOM 339 NH1 ARG A 22 -3.198 14.389 -25.534 1.00 1.00 N ATOM 340 NH2 ARG A 22 -4.050 14.660 -27.650 1.00 1.00 N ATOM 0 H ARG A 22 -7.783 8.371 -26.391 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.384 10.924 -26.337 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.359 10.703 -24.986 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.437 10.206 -26.391 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -6.797 12.444 -27.469 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.836 12.944 -26.149 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -5.946 12.666 -24.520 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -4.903 12.083 -25.802 1.00 1.00 H new ATOM 0 HE ARG A 22 -6.046 14.917 -25.806 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -3.377 14.181 -24.551 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -2.247 14.579 -25.850 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -4.869 14.656 -28.258 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -3.128 14.860 -28.037 1.00 1.00 H new ATOM 354 N LYS A 23 -8.094 9.441 -28.921 1.00 1.00 N ATOM 355 CA LYS A 23 -8.013 9.476 -30.408 1.00 1.00 C ATOM 356 C LYS A 23 -9.377 8.989 -30.887 1.00 1.00 C ATOM 357 O LYS A 23 -10.061 9.709 -31.579 1.00 1.00 O ATOM 358 CB LYS A 23 -6.870 8.535 -30.875 1.00 1.00 C ATOM 359 CG LYS A 23 -5.524 9.226 -30.482 1.00 1.00 C ATOM 360 CD LYS A 23 -4.213 8.352 -30.511 1.00 1.00 C ATOM 361 CE LYS A 23 -4.413 6.813 -30.621 1.00 1.00 C ATOM 362 NZ LYS A 23 -4.432 6.390 -32.054 1.00 1.00 N ATOM 0 H LYS A 23 -7.808 8.561 -28.491 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.792 10.466 -30.808 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.956 7.558 -30.400 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -6.920 8.371 -31.951 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.376 10.074 -31.150 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.636 9.629 -29.475 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.603 8.679 -31.353 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.644 8.559 -29.605 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.610 6.297 -30.094 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.347 6.526 -30.138 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.566 5.360 -32.110 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.213 6.868 -32.547 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.530 6.647 -32.504 1.00 1.00 H new ATOM 376 N ARG A 24 -9.768 7.799 -30.511 1.00 1.00 N ATOM 377 CA ARG A 24 -11.098 7.240 -30.932 1.00 1.00 C ATOM 378 C ARG A 24 -12.324 8.139 -30.640 1.00 1.00 C ATOM 379 O ARG A 24 -13.434 7.734 -30.921 1.00 1.00 O ATOM 380 CB ARG A 24 -11.293 5.864 -30.239 1.00 1.00 C ATOM 381 CG ARG A 24 -10.539 4.757 -31.034 1.00 1.00 C ATOM 382 CD ARG A 24 -11.259 4.379 -32.361 1.00 1.00 C ATOM 383 NE ARG A 24 -12.718 4.137 -32.109 1.00 1.00 N ATOM 384 CZ ARG A 24 -13.598 4.663 -32.911 1.00 1.00 C ATOM 385 NH1 ARG A 24 -13.899 4.002 -33.989 1.00 1.00 N ATOM 386 NH2 ARG A 24 -14.107 5.809 -32.581 1.00 1.00 N ATOM 0 H ARG A 24 -9.216 7.177 -29.920 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.059 7.161 -32.018 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.920 5.907 -29.216 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.355 5.623 -30.182 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -9.529 5.100 -31.258 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -10.443 3.868 -30.411 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -11.137 5.180 -33.090 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -10.803 3.486 -32.789 1.00 1.00 H new ATOM 0 HE ARG A 24 -13.017 3.567 -31.318 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -13.450 3.106 -34.180 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -14.584 4.379 -34.644 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -13.815 6.267 -31.718 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -14.800 6.252 -33.185 1.00 1.00 H new ATOM 400 N GLN A 25 -12.122 9.305 -30.092 1.00 1.00 N ATOM 401 CA GLN A 25 -13.262 10.224 -29.791 1.00 1.00 C ATOM 402 C GLN A 25 -13.478 11.080 -31.045 1.00 1.00 C ATOM 403 O GLN A 25 -14.557 11.573 -31.294 1.00 1.00 O ATOM 404 CB GLN A 25 -12.898 11.144 -28.601 1.00 1.00 C ATOM 405 CG GLN A 25 -13.631 10.698 -27.313 1.00 1.00 C ATOM 406 CD GLN A 25 -13.873 11.903 -26.379 1.00 1.00 C ATOM 407 OE1 GLN A 25 -13.420 13.003 -26.611 1.00 1.00 O ATOM 408 NE2 GLN A 25 -14.583 11.763 -25.299 1.00 1.00 N ATOM 0 H GLN A 25 -11.204 9.667 -29.836 1.00 1.00 H new ATOM 0 HA GLN A 25 -14.158 9.661 -29.529 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -11.821 11.123 -28.437 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -13.165 12.174 -28.838 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.583 10.235 -27.572 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.040 9.943 -26.795 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -14.983 10.854 -25.066 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -14.740 12.562 -24.685 1.00 1.00 H new ATOM 417 N GLN A 26 -12.410 11.214 -31.781 1.00 1.00 N ATOM 418 CA GLN A 26 -12.394 12.004 -33.042 1.00 1.00 C ATOM 419 C GLN A 26 -11.820 11.108 -34.151 1.00 1.00 C ATOM 420 O GLN A 26 -12.388 10.097 -34.508 1.00 1.00 O ATOM 421 CB GLN A 26 -11.528 13.297 -32.799 1.00 1.00 C ATOM 422 CG GLN A 26 -10.281 13.035 -31.889 1.00 1.00 C ATOM 423 CD GLN A 26 -8.983 13.330 -32.643 1.00 1.00 C ATOM 424 OE1 GLN A 26 -8.595 12.608 -33.537 1.00 1.00 O ATOM 425 NE2 GLN A 26 -8.264 14.365 -32.343 1.00 1.00 N ATOM 0 H GLN A 26 -11.512 10.790 -31.548 1.00 1.00 H new ATOM 0 HA GLN A 26 -13.390 12.324 -33.348 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -11.194 13.690 -33.759 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -12.151 14.064 -32.340 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -10.339 13.660 -30.998 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -10.283 11.998 -31.552 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -8.561 14.993 -31.596 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -7.401 14.552 -32.853 1.00 1.00 H new HETATM 434 N NH2 A 27 -10.701 11.412 -34.740 1.00 1.00 N TER 437 NH2 A 27