USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 205 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 LYS NZ :NH3+ -170:sc=-0.00538 (180deg=-0.106) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 13 THR OG1 : rot 171:sc= 0.373 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 9.543 -2.359 -0.669 1.00 0.00 N ATOM 11 CA CYS A 2 9.275 -3.790 -0.774 1.00 0.00 C ATOM 12 C CYS A 2 8.401 -4.109 -1.982 1.00 0.00 C ATOM 13 O CYS A 2 8.433 -5.221 -2.503 1.00 0.00 O ATOM 14 CB CYS A 2 8.613 -4.310 0.502 1.00 0.00 C ATOM 15 SG CYS A 2 9.635 -4.115 1.996 1.00 0.00 S ATOM 0 HA CYS A 2 10.233 -4.292 -0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.669 -3.786 0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.375 -5.366 0.372 1.00 0.00 H new ATOM 20 N ALA A 3 7.612 -3.134 -2.421 1.00 0.00 N ATOM 21 CA ALA A 3 6.736 -3.337 -3.565 1.00 0.00 C ATOM 22 C ALA A 3 7.539 -3.464 -4.852 1.00 0.00 C ATOM 23 O ALA A 3 8.353 -2.599 -5.167 1.00 0.00 O ATOM 24 CB ALA A 3 5.741 -2.197 -3.689 1.00 0.00 C ATOM 0 H ALA A 3 7.562 -2.204 -2.005 1.00 0.00 H new ATOM 0 HA ALA A 3 6.190 -4.266 -3.403 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.096 -2.369 -4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.133 -2.145 -2.786 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.278 -1.258 -3.820 1.00 0.00 H new ATOM 30 N GLY A 4 7.300 -4.543 -5.586 1.00 0.00 N ATOM 31 CA GLY A 4 8.006 -4.764 -6.836 1.00 0.00 C ATOM 32 C GLY A 4 7.622 -3.750 -7.895 1.00 0.00 C ATOM 33 O GLY A 4 8.468 -3.285 -8.657 1.00 0.00 O ATOM 0 H GLY A 4 6.629 -5.271 -5.339 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.080 -4.713 -6.659 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.790 -5.768 -7.201 1.00 0.00 H new ATOM 37 N LYS A 5 6.339 -3.403 -7.934 1.00 0.00 N ATOM 38 CA LYS A 5 5.827 -2.431 -8.895 1.00 0.00 C ATOM 39 C LYS A 5 4.654 -1.660 -8.304 1.00 0.00 C ATOM 40 O LYS A 5 4.562 -0.445 -8.460 1.00 0.00 O ATOM 41 CB LYS A 5 5.382 -3.112 -10.199 1.00 0.00 C ATOM 42 CG LYS A 5 6.528 -3.557 -11.100 1.00 0.00 C ATOM 43 CD LYS A 5 7.411 -2.385 -11.515 1.00 0.00 C ATOM 44 CE LYS A 5 6.640 -1.341 -12.309 1.00 0.00 C ATOM 45 NZ LYS A 5 6.114 -1.890 -13.589 1.00 0.00 N ATOM 0 H LYS A 5 5.630 -3.783 -7.307 1.00 0.00 H new ATOM 0 HA LYS A 5 6.639 -1.740 -9.122 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.772 -3.981 -9.951 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.745 -2.424 -10.755 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.132 -4.300 -10.579 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.124 -4.040 -11.990 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.838 -1.921 -10.626 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.244 -2.753 -12.114 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.812 -0.967 -11.707 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.290 -0.492 -12.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.745 -1.113 -14.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.880 -2.375 -14.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.349 -2.566 -13.389 1.00 0.00 H new ATOM 59 N ALA A 6 3.759 -2.375 -7.634 1.00 0.00 N ATOM 60 CA ALA A 6 2.584 -1.768 -7.024 1.00 0.00 C ATOM 61 C ALA A 6 1.975 -2.713 -5.999 1.00 0.00 C ATOM 62 O ALA A 6 2.399 -3.864 -5.883 1.00 0.00 O ATOM 63 CB ALA A 6 1.553 -1.406 -8.087 1.00 0.00 C ATOM 0 H ALA A 6 3.826 -3.384 -7.499 1.00 0.00 H new ATOM 0 HA ALA A 6 2.892 -0.853 -6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.683 -0.954 -7.611 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.990 -0.698 -8.791 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.248 -2.307 -8.620 1.00 0.00 H new ATOM 69 N CYS A 7 0.992 -2.223 -5.262 1.00 0.00 N ATOM 70 CA CYS A 7 0.317 -3.015 -4.245 1.00 0.00 C ATOM 71 C CYS A 7 -1.116 -2.527 -4.077 1.00 0.00 C ATOM 72 O CYS A 7 -1.386 -1.339 -4.214 1.00 0.00 O ATOM 73 CB CYS A 7 1.067 -2.923 -2.913 1.00 0.00 C ATOM 74 SG CYS A 7 0.234 -3.769 -1.531 1.00 0.00 S ATOM 0 H CYS A 7 0.640 -1.270 -5.350 1.00 0.00 H new ATOM 0 HA CYS A 7 0.303 -4.058 -4.562 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.063 -3.349 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.200 -1.872 -2.655 1.00 0.00 H new ATOM 79 N ASN A 8 -2.034 -3.432 -3.783 1.00 0.00 N ATOM 80 CA ASN A 8 -3.424 -3.063 -3.596 1.00 0.00 C ATOM 81 C ASN A 8 -3.902 -3.539 -2.239 1.00 0.00 C ATOM 82 O ASN A 8 -3.536 -4.629 -1.801 1.00 0.00 O ATOM 83 CB ASN A 8 -4.303 -3.671 -4.693 1.00 0.00 C ATOM 84 CG ASN A 8 -4.274 -2.884 -5.989 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.217 -2.634 -6.562 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.448 -2.502 -6.469 1.00 0.00 N ATOM 0 H ASN A 8 -1.840 -4.427 -3.669 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.502 -1.977 -3.653 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.974 -4.692 -4.888 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.331 -3.730 -4.335 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.496 -1.981 -7.344 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.304 -2.729 -5.963 1.00 0.00 H new ATOM 93 N LEU A 9 -4.721 -2.729 -1.579 1.00 0.00 N ATOM 94 CA LEU A 9 -5.264 -3.071 -0.266 1.00 0.00 C ATOM 95 C LEU A 9 -6.343 -4.149 -0.388 1.00 0.00 C ATOM 96 O LEU A 9 -7.414 -4.052 0.211 1.00 0.00 O ATOM 97 CB LEU A 9 -5.842 -1.824 0.411 1.00 0.00 C ATOM 98 CG LEU A 9 -4.828 -0.722 0.721 1.00 0.00 C ATOM 99 CD1 LEU A 9 -5.528 0.497 1.301 1.00 0.00 C ATOM 100 CD2 LEU A 9 -3.766 -1.233 1.682 1.00 0.00 C ATOM 0 H LEU A 9 -5.027 -1.823 -1.934 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.452 -3.463 0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.620 -1.410 -0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.323 -2.125 1.342 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.340 -0.429 -0.209 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.792 1.271 1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.254 0.876 0.582 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.041 0.218 2.222 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.052 -0.437 1.892 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.239 -1.551 2.611 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.245 -2.078 1.232 1.00 0.00 H new ATOM 112 N LEU A 10 -6.044 -5.177 -1.167 1.00 0.00 N ATOM 113 CA LEU A 10 -6.954 -6.287 -1.391 1.00 0.00 C ATOM 114 C LEU A 10 -6.804 -7.349 -0.301 1.00 0.00 C ATOM 115 O LEU A 10 -6.775 -8.546 -0.581 1.00 0.00 O ATOM 116 CB LEU A 10 -6.716 -6.879 -2.794 1.00 0.00 C ATOM 117 CG LEU A 10 -5.259 -6.920 -3.284 1.00 0.00 C ATOM 118 CD1 LEU A 10 -4.425 -7.916 -2.493 1.00 0.00 C ATOM 119 CD2 LEU A 10 -5.215 -7.257 -4.766 1.00 0.00 C ATOM 0 H LEU A 10 -5.158 -5.264 -1.664 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.979 -5.920 -1.340 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.109 -7.896 -2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.301 -6.303 -3.511 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.828 -5.931 -3.126 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.402 -7.915 -2.870 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.424 -7.634 -1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.850 -8.914 -2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.179 -7.283 -5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.675 -8.231 -4.931 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.760 -6.498 -5.328 1.00 0.00 H new ATOM 131 N GLY A 11 -6.707 -6.893 0.942 1.00 0.00 N ATOM 132 CA GLY A 11 -6.551 -7.801 2.062 1.00 0.00 C ATOM 133 C GLY A 11 -5.172 -8.426 2.087 1.00 0.00 C ATOM 134 O GLY A 11 -5.015 -9.602 2.411 1.00 0.00 O ATOM 0 H GLY A 11 -6.734 -5.905 1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.724 -7.263 2.994 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.305 -8.586 2.003 1.00 0.00 H new ATOM 138 N LEU A 12 -4.171 -7.629 1.736 1.00 0.00 N ATOM 139 CA LEU A 12 -2.794 -8.090 1.701 1.00 0.00 C ATOM 140 C LEU A 12 -1.850 -6.898 1.805 1.00 0.00 C ATOM 141 O LEU A 12 -2.176 -5.800 1.357 1.00 0.00 O ATOM 142 CB LEU A 12 -2.540 -8.881 0.406 1.00 0.00 C ATOM 143 CG LEU A 12 -1.151 -9.516 0.259 1.00 0.00 C ATOM 144 CD1 LEU A 12 -1.256 -10.849 -0.463 1.00 0.00 C ATOM 145 CD2 LEU A 12 -0.211 -8.589 -0.501 1.00 0.00 C ATOM 0 H LEU A 12 -4.292 -6.652 1.470 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.609 -8.751 2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.287 -9.672 0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.702 -8.213 -0.440 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.745 -9.681 1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.264 -11.289 -0.561 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.897 -11.522 0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.683 -10.694 -1.454 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.768 -9.059 -0.593 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.616 -8.395 -1.494 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.112 -7.648 0.040 1.00 0.00 H new ATOM 157 N THR A 13 -0.692 -7.121 2.402 1.00 0.00 N ATOM 158 CA THR A 13 0.303 -6.080 2.572 1.00 0.00 C ATOM 159 C THR A 13 1.688 -6.708 2.630 1.00 0.00 C ATOM 160 O THR A 13 1.827 -7.875 3.002 1.00 0.00 O ATOM 161 CB THR A 13 0.049 -5.240 3.849 1.00 0.00 C ATOM 162 OG1 THR A 13 1.067 -4.236 4.002 1.00 0.00 O ATOM 163 CG2 THR A 13 0.017 -6.121 5.091 1.00 0.00 C ATOM 0 H THR A 13 -0.417 -8.027 2.781 1.00 0.00 H new ATOM 0 HA THR A 13 0.234 -5.406 1.718 1.00 0.00 H new ATOM 0 HB THR A 13 -0.922 -4.758 3.737 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.817 -3.624 4.725 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.163 -5.503 5.971 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.781 -6.857 4.995 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.973 -6.635 5.198 1.00 0.00 H new ATOM 171 N CYS A 14 2.699 -5.943 2.245 1.00 0.00 N ATOM 172 CA CYS A 14 4.072 -6.424 2.244 1.00 0.00 C ATOM 173 C CYS A 14 4.585 -6.637 3.670 1.00 0.00 C ATOM 174 O CYS A 14 3.855 -6.407 4.642 1.00 0.00 O ATOM 175 CB CYS A 14 4.965 -5.437 1.491 1.00 0.00 C ATOM 176 SG CYS A 14 4.458 -5.166 -0.242 1.00 0.00 S ATOM 0 H CYS A 14 2.592 -4.980 1.927 1.00 0.00 H new ATOM 0 HA CYS A 14 4.100 -7.388 1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.959 -4.482 2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.991 -5.804 1.507 1.00 0.00 H new ATOM 181 N ASP A 15 5.834 -7.091 3.776 1.00 0.00 N ATOM 182 CA ASP A 15 6.481 -7.370 5.061 1.00 0.00 C ATOM 183 C ASP A 15 6.341 -6.222 6.054 1.00 0.00 C ATOM 184 O ASP A 15 6.222 -5.052 5.672 1.00 0.00 O ATOM 185 CB ASP A 15 7.962 -7.691 4.849 1.00 0.00 C ATOM 186 CG ASP A 15 8.172 -9.038 4.189 1.00 0.00 C ATOM 187 OD1 ASP A 15 7.846 -10.065 4.820 1.00 0.00 O ATOM 188 OD2 ASP A 15 8.648 -9.067 3.034 1.00 0.00 O ATOM 0 H ASP A 15 6.430 -7.277 2.969 1.00 0.00 H new ATOM 0 HA ASP A 15 5.970 -8.233 5.489 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.415 -6.913 4.234 1.00 0.00 H new ATOM 0 HB3 ASP A 15 8.475 -7.676 5.810 1.00 0.00 H new ATOM 193 N ALA A 16 6.348 -6.578 7.336 1.00 0.00 N ATOM 194 CA ALA A 16 6.215 -5.612 8.418 1.00 0.00 C ATOM 195 C ALA A 16 7.260 -4.507 8.309 1.00 0.00 C ATOM 196 O ALA A 16 8.460 -4.768 8.262 1.00 0.00 O ATOM 197 CB ALA A 16 6.324 -6.312 9.764 1.00 0.00 C ATOM 0 H ALA A 16 6.446 -7.543 7.652 1.00 0.00 H new ATOM 0 HA ALA A 16 5.231 -5.150 8.336 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.223 -5.579 10.564 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.533 -7.057 9.852 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.294 -6.802 9.841 1.00 0.00 H new ATOM 203 N GLY A 17 6.781 -3.277 8.251 1.00 0.00 N ATOM 204 CA GLY A 17 7.657 -2.135 8.126 1.00 0.00 C ATOM 205 C GLY A 17 7.364 -1.381 6.854 1.00 0.00 C ATOM 206 O GLY A 17 7.161 -0.168 6.867 1.00 0.00 O ATOM 0 H GLY A 17 5.788 -3.047 8.289 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.529 -1.475 8.984 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.696 -2.464 8.129 1.00 0.00 H new ATOM 210 N CYS A 18 7.302 -2.114 5.756 1.00 0.00 N ATOM 211 CA CYS A 18 6.996 -1.530 4.464 1.00 0.00 C ATOM 212 C CYS A 18 5.545 -1.802 4.100 1.00 0.00 C ATOM 213 O CYS A 18 5.235 -2.558 3.178 1.00 0.00 O ATOM 214 CB CYS A 18 7.942 -2.047 3.393 1.00 0.00 C ATOM 215 SG CYS A 18 8.269 -3.835 3.467 1.00 0.00 S ATOM 0 H CYS A 18 7.461 -3.121 5.735 1.00 0.00 H new ATOM 0 HA CYS A 18 7.137 -0.451 4.527 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.527 -1.808 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.889 -1.514 3.476 1.00 0.00 H new ATOM 220 N PHE A 19 4.672 -1.176 4.865 1.00 0.00 N ATOM 221 CA PHE A 19 3.233 -1.309 4.703 1.00 0.00 C ATOM 222 C PHE A 19 2.765 -0.910 3.306 1.00 0.00 C ATOM 223 O PHE A 19 3.348 -0.033 2.662 1.00 0.00 O ATOM 224 CB PHE A 19 2.515 -0.464 5.764 1.00 0.00 C ATOM 225 CG PHE A 19 2.938 0.985 5.796 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.402 1.907 4.908 1.00 0.00 C ATOM 227 CD2 PHE A 19 3.877 1.420 6.719 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.794 3.231 4.941 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.272 2.744 6.754 1.00 0.00 C ATOM 230 CZ PHE A 19 3.730 3.650 5.865 1.00 0.00 C ATOM 0 H PHE A 19 4.943 -0.553 5.626 1.00 0.00 H new ATOM 0 HA PHE A 19 2.982 -2.362 4.834 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.441 -0.513 5.585 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.695 -0.904 6.745 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.670 1.585 4.182 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.304 0.716 7.418 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.368 3.938 4.244 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.005 3.070 7.477 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.038 4.685 5.892 1.00 0.00 H new ATOM 240 N CYS A 20 1.699 -1.557 2.858 1.00 0.00 N ATOM 241 CA CYS A 20 1.113 -1.280 1.556 1.00 0.00 C ATOM 242 C CYS A 20 0.391 0.062 1.607 1.00 0.00 C ATOM 243 O CYS A 20 -0.784 0.136 1.962 1.00 0.00 O ATOM 244 CB CYS A 20 0.141 -2.403 1.177 1.00 0.00 C ATOM 245 SG CYS A 20 -0.602 -2.247 -0.479 1.00 0.00 S ATOM 0 H CYS A 20 1.218 -2.286 3.385 1.00 0.00 H new ATOM 0 HA CYS A 20 1.896 -1.232 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.668 -3.355 1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.659 -2.437 1.917 1.00 0.00 H new ATOM 250 N ARG A 21 1.112 1.127 1.288 1.00 0.00 N ATOM 251 CA ARG A 21 0.549 2.466 1.325 1.00 0.00 C ATOM 252 C ARG A 21 -0.369 2.706 0.136 1.00 0.00 C ATOM 253 O ARG A 21 0.024 2.486 -1.008 1.00 0.00 O ATOM 254 CB ARG A 21 1.660 3.514 1.311 1.00 0.00 C ATOM 255 CG ARG A 21 1.166 4.924 1.591 1.00 0.00 C ATOM 256 CD ARG A 21 1.921 5.957 0.767 1.00 0.00 C ATOM 257 NE ARG A 21 1.239 6.244 -0.499 1.00 0.00 N ATOM 258 CZ ARG A 21 1.749 6.982 -1.487 1.00 0.00 C ATOM 259 NH1 ARG A 21 2.990 7.448 -1.402 1.00 0.00 N ATOM 260 NH2 ARG A 21 1.013 7.250 -2.563 1.00 0.00 N ATOM 0 H ARG A 21 2.090 1.088 1.000 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.028 2.554 2.246 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.411 3.246 2.054 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.153 3.496 0.339 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.101 4.988 1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.284 5.147 2.651 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.023 6.877 1.342 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.929 5.595 0.564 1.00 0.00 H new ATOM 0 HE ARG A 21 0.307 5.851 -0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.557 7.242 -0.579 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.376 8.012 -2.159 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.061 6.891 -2.632 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.401 7.814 -3.319 1.00 0.00 H new ATOM 274 N PRO A 22 -1.587 3.197 0.386 1.00 0.00 N ATOM 275 CA PRO A 22 -2.533 3.501 -0.677 1.00 0.00 C ATOM 276 C PRO A 22 -2.087 4.727 -1.455 1.00 0.00 C ATOM 277 O PRO A 22 -1.296 5.530 -0.950 1.00 0.00 O ATOM 278 CB PRO A 22 -3.842 3.781 0.055 1.00 0.00 C ATOM 279 CG PRO A 22 -3.441 4.192 1.432 1.00 0.00 C ATOM 280 CD PRO A 22 -2.115 3.531 1.719 1.00 0.00 C ATOM 0 HA PRO A 22 -2.622 2.691 -1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.410 4.568 -0.441 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.477 2.896 0.078 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.355 5.276 1.501 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.191 3.885 2.160 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.444 4.200 2.258 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.238 2.640 2.334 1.00 0.00 H new ATOM 288 N ASP A 23 -2.569 4.862 -2.676 1.00 0.00 N ATOM 289 CA ASP A 23 -2.196 5.992 -3.519 1.00 0.00 C ATOM 290 C ASP A 23 -2.555 7.307 -2.837 1.00 0.00 C ATOM 291 O ASP A 23 -1.702 8.176 -2.648 1.00 0.00 O ATOM 292 CB ASP A 23 -2.895 5.902 -4.872 1.00 0.00 C ATOM 293 CG ASP A 23 -2.302 6.855 -5.891 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.240 7.450 -5.604 1.00 0.00 O ATOM 295 OD2 ASP A 23 -2.886 6.987 -6.984 1.00 0.00 O ATOM 0 H ASP A 23 -3.219 4.206 -3.110 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.118 5.959 -3.676 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.824 4.881 -5.248 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.955 6.122 -4.746 1.00 0.00 H new ATOM 300 N GLY A 24 -3.812 7.435 -2.440 1.00 0.00 N ATOM 301 CA GLY A 24 -4.251 8.632 -1.767 1.00 0.00 C ATOM 302 C GLY A 24 -5.504 8.399 -0.954 1.00 0.00 C ATOM 303 O GLY A 24 -5.679 7.335 -0.358 1.00 0.00 O ATOM 0 H GLY A 24 -4.535 6.728 -2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.457 8.992 -1.113 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.437 9.414 -2.503 1.00 0.00 H new ATOM 307 N VAL A 25 -6.377 9.390 -0.933 1.00 0.00 N ATOM 308 CA VAL A 25 -7.621 9.297 -0.189 1.00 0.00 C ATOM 309 C VAL A 25 -8.684 8.531 -0.969 1.00 0.00 C ATOM 310 O VAL A 25 -8.944 8.817 -2.137 1.00 0.00 O ATOM 311 CB VAL A 25 -8.162 10.693 0.202 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.265 11.336 1.247 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.284 11.596 -1.020 1.00 0.00 C ATOM 0 H VAL A 25 -6.246 10.274 -1.426 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.395 8.747 0.725 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.157 10.562 0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.659 12.317 1.511 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.233 10.706 2.136 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.258 11.446 0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.666 12.570 -0.716 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.304 11.719 -1.481 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.969 11.146 -1.738 1.00 0.00 H new ATOM 323 N GLY A 26 -9.291 7.559 -0.302 1.00 0.00 N ATOM 324 CA GLY A 26 -10.331 6.752 -0.915 1.00 0.00 C ATOM 325 C GLY A 26 -9.832 5.901 -2.068 1.00 0.00 C ATOM 326 O GLY A 26 -10.568 5.644 -3.019 1.00 0.00 O ATOM 0 H GLY A 26 -9.079 7.312 0.665 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.771 6.103 -0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.125 7.407 -1.274 1.00 0.00 H new ATOM 330 N ILE A 27 -8.589 5.447 -1.982 1.00 0.00 N ATOM 331 CA ILE A 27 -8.020 4.611 -3.027 1.00 0.00 C ATOM 332 C ILE A 27 -7.466 3.328 -2.425 1.00 0.00 C ATOM 333 O ILE A 27 -6.778 3.354 -1.407 1.00 0.00 O ATOM 334 CB ILE A 27 -6.895 5.327 -3.805 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.337 6.737 -4.215 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.504 4.516 -5.035 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.273 7.525 -4.950 1.00 0.00 C ATOM 0 H ILE A 27 -7.959 5.643 -1.204 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.825 4.387 -3.727 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.026 5.414 -3.153 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.221 6.660 -4.849 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.632 7.289 -3.322 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.710 5.033 -5.574 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.152 3.532 -4.725 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.370 4.403 -5.687 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.662 8.511 -5.206 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.396 7.635 -4.312 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.994 6.997 -5.862 1.00 0.00 H new ATOM 349 N VAL A 28 -7.785 2.213 -3.056 1.00 0.00 N ATOM 350 CA VAL A 28 -7.336 0.906 -2.590 1.00 0.00 C ATOM 351 C VAL A 28 -5.986 0.538 -3.197 1.00 0.00 C ATOM 352 O VAL A 28 -5.213 -0.211 -2.608 1.00 0.00 O ATOM 353 CB VAL A 28 -8.363 -0.200 -2.915 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.652 0.029 -2.142 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.639 -0.263 -4.411 1.00 0.00 C ATOM 0 H VAL A 28 -8.358 2.183 -3.899 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.233 0.978 -1.507 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.941 -1.157 -2.609 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.365 -0.759 -2.382 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.442 0.015 -1.072 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.074 0.996 -2.416 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.365 -1.050 -4.614 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.037 0.694 -4.748 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.712 -0.478 -4.943 1.00 0.00 H new ATOM 365 N ALA A 29 -5.714 1.073 -4.378 1.00 0.00 N ATOM 366 CA ALA A 29 -4.459 0.813 -5.060 1.00 0.00 C ATOM 367 C ALA A 29 -3.367 1.711 -4.504 1.00 0.00 C ATOM 368 O ALA A 29 -3.638 2.847 -4.119 1.00 0.00 O ATOM 369 CB ALA A 29 -4.615 1.027 -6.559 1.00 0.00 C ATOM 0 H ALA A 29 -6.349 1.691 -4.883 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.176 -0.226 -4.890 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.665 0.828 -7.056 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.376 0.349 -6.946 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.916 2.057 -6.750 1.00 0.00 H new ATOM 375 N GLY A 30 -2.148 1.203 -4.452 1.00 0.00 N ATOM 376 CA GLY A 30 -1.044 1.978 -3.936 1.00 0.00 C ATOM 377 C GLY A 30 0.290 1.296 -4.156 1.00 0.00 C ATOM 378 O GLY A 30 0.482 0.591 -5.149 1.00 0.00 O ATOM 0 H GLY A 30 -1.903 0.262 -4.760 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.033 2.956 -4.417 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.190 2.149 -2.870 1.00 0.00 H new ATOM 382 N VAL A 31 1.215 1.503 -3.233 1.00 0.00 N ATOM 383 CA VAL A 31 2.535 0.908 -3.330 1.00 0.00 C ATOM 384 C VAL A 31 3.159 0.722 -1.944 1.00 0.00 C ATOM 385 O VAL A 31 3.091 1.615 -1.097 1.00 0.00 O ATOM 386 CB VAL A 31 3.463 1.771 -4.225 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.599 3.187 -3.681 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.831 1.125 -4.387 1.00 0.00 C ATOM 0 H VAL A 31 1.074 2.082 -2.405 1.00 0.00 H new ATOM 0 HA VAL A 31 2.423 -0.074 -3.789 1.00 0.00 H new ATOM 0 HB VAL A 31 2.999 1.832 -5.209 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.256 3.765 -4.331 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.617 3.659 -3.645 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.022 3.152 -2.677 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.458 1.754 -5.019 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.299 1.013 -3.409 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.718 0.144 -4.849 1.00 0.00 H new ATOM 398 N CYS A 32 3.777 -0.433 -1.723 1.00 0.00 N ATOM 399 CA CYS A 32 4.437 -0.713 -0.454 1.00 0.00 C ATOM 400 C CYS A 32 5.664 0.174 -0.315 1.00 0.00 C ATOM 401 O CYS A 32 6.432 0.324 -1.269 1.00 0.00 O ATOM 402 CB CYS A 32 4.869 -2.179 -0.368 1.00 0.00 C ATOM 403 SG CYS A 32 3.507 -3.373 -0.212 1.00 0.00 S ATOM 0 H CYS A 32 3.835 -1.189 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 32 3.729 -0.510 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.447 -2.425 -1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.535 -2.296 0.487 1.00 0.00 H new ATOM 408 N VAL A 33 5.845 0.758 0.857 1.00 0.00 N ATOM 409 CA VAL A 33 6.985 1.628 1.099 1.00 0.00 C ATOM 410 C VAL A 33 8.281 0.823 1.215 1.00 0.00 C ATOM 411 O VAL A 33 8.271 -0.393 0.905 1.00 0.00 O ATOM 412 CB VAL A 33 6.785 2.495 2.362 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.628 3.460 2.163 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.544 1.632 3.592 1.00 0.00 C ATOM 415 OXT VAL A 33 9.319 1.405 1.580 1.00 0.00 O ATOM 0 H VAL A 33 5.219 0.647 1.655 1.00 0.00 H new ATOM 0 HA VAL A 33 7.063 2.294 0.240 1.00 0.00 H new ATOM 0 HB VAL A 33 7.699 3.066 2.524 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.499 4.064 3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.839 4.111 1.315 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.714 2.898 1.970 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.407 2.271 4.464 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.650 1.026 3.442 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.402 0.979 3.752 1.00 0.00 H new