USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 10 ASN : amide:sc= 0 X(o=0.045,f=0.045) USER MOD Set 1.2: A 11 CYS SG : rot 15:sc= 0.0451 USER MOD Single : A 4 SER OG : rot 38:sc= 0.0179 USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= -0.0108 (180deg=-0.154) USER MOD Single : A 15 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00329) USER MOD Single : A 18 THR OG1 : rot -150:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00928) USER MOD Single : A 31 TYR OH : rot 180:sc=-0.00743 USER MOD Single : A 33 ASN : amide:sc= -1.99! K(o=-2!,f=-0.1) USER MOD Single : A 35 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.103) USER MOD Single : A 36 THR OG1 : rot -147:sc= 0.42 USER MOD ----------------------------------------------------------------- ATOM 28 N GLU A 3 12.443 9.932 1.795 1.00 0.00 N ATOM 29 CA GLU A 3 12.487 8.513 1.467 1.00 0.00 C ATOM 30 C GLU A 3 11.102 7.889 1.689 1.00 0.00 C ATOM 31 O GLU A 3 10.897 7.063 2.579 1.00 0.00 O ATOM 32 CB GLU A 3 13.567 7.844 2.321 1.00 0.00 C ATOM 33 CG GLU A 3 14.970 8.461 2.180 1.00 0.00 C ATOM 34 CD GLU A 3 15.490 8.413 0.742 1.00 0.00 C ATOM 35 OE1 GLU A 3 16.014 7.345 0.359 1.00 0.00 O ATOM 36 OE2 GLU A 3 15.348 9.442 0.045 1.00 0.00 O ATOM 0 HA GLU A 3 12.744 8.366 0.418 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.266 7.894 3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.620 6.788 2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.944 9.497 2.519 1.00 0.00 H new ATOM 0 HG3 GLU A 3 15.664 7.930 2.832 1.00 0.00 H new ATOM 43 N SER A 4 10.145 8.343 0.876 1.00 0.00 N ATOM 44 CA SER A 4 8.707 8.205 1.083 1.00 0.00 C ATOM 45 C SER A 4 7.968 8.816 -0.116 1.00 0.00 C ATOM 46 O SER A 4 8.152 9.998 -0.413 1.00 0.00 O ATOM 47 CB SER A 4 8.298 8.890 2.403 1.00 0.00 C ATOM 48 OG SER A 4 8.867 10.175 2.544 1.00 0.00 O ATOM 0 H SER A 4 10.366 8.841 0.014 1.00 0.00 H new ATOM 0 HA SER A 4 8.438 7.151 1.158 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.212 8.970 2.446 1.00 0.00 H new ATOM 0 HB3 SER A 4 8.605 8.266 3.243 1.00 0.00 H new ATOM 0 HG SER A 4 8.885 10.622 1.672 1.00 0.00 H new ATOM 54 N GLY A 5 7.131 8.019 -0.801 1.00 0.00 N ATOM 55 CA GLY A 5 6.358 8.432 -1.962 1.00 0.00 C ATOM 56 C GLY A 5 5.163 9.320 -1.584 1.00 0.00 C ATOM 57 O GLY A 5 4.945 9.596 -0.411 1.00 0.00 O ATOM 0 H GLY A 5 6.976 7.043 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.005 8.973 -2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.998 7.548 -2.489 1.00 0.00 H new ATOM 61 N PRO A 6 4.369 9.771 -2.570 1.00 0.00 N ATOM 62 CA PRO A 6 3.187 10.610 -2.371 1.00 0.00 C ATOM 63 C PRO A 6 2.092 9.954 -1.522 1.00 0.00 C ATOM 64 O PRO A 6 1.426 10.639 -0.747 1.00 0.00 O ATOM 65 CB PRO A 6 2.675 10.966 -3.774 1.00 0.00 C ATOM 66 CG PRO A 6 3.911 10.773 -4.650 1.00 0.00 C ATOM 67 CD PRO A 6 4.619 9.592 -3.983 1.00 0.00 C ATOM 0 HA PRO A 6 3.463 11.496 -1.800 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.856 10.315 -4.082 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.303 11.990 -3.820 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.644 10.553 -5.684 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.539 11.664 -4.666 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.224 8.640 -4.338 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.687 9.595 -4.201 1.00 0.00 H new ATOM 75 N CYS A 7 1.931 8.629 -1.653 1.00 0.00 N ATOM 76 CA CYS A 7 1.142 7.793 -0.748 1.00 0.00 C ATOM 77 C CYS A 7 1.590 8.008 0.693 1.00 0.00 C ATOM 78 O CYS A 7 0.753 8.249 1.553 1.00 0.00 O ATOM 79 CB CYS A 7 1.253 6.318 -1.167 1.00 0.00 C ATOM 80 SG CYS A 7 -0.087 5.263 -0.556 1.00 0.00 S ATOM 0 H CYS A 7 2.359 8.099 -2.412 1.00 0.00 H new ATOM 0 HA CYS A 7 0.092 8.079 -0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.275 6.263 -2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.203 5.922 -0.809 1.00 0.00 H new ATOM 85 N CYS A 8 2.902 7.979 0.951 1.00 0.00 N ATOM 86 CA CYS A 8 3.445 8.196 2.284 1.00 0.00 C ATOM 87 C CYS A 8 3.424 9.705 2.504 1.00 0.00 C ATOM 88 O CYS A 8 4.283 10.419 1.998 1.00 0.00 O ATOM 89 CB CYS A 8 4.872 7.655 2.410 1.00 0.00 C ATOM 90 SG CYS A 8 5.050 5.866 2.606 1.00 0.00 S ATOM 0 H CYS A 8 3.611 7.804 0.239 1.00 0.00 H new ATOM 0 HA CYS A 8 2.854 7.668 3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.430 7.957 1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.345 8.139 3.264 1.00 0.00 H new ATOM 95 N ARG A 9 2.384 10.182 3.184 1.00 0.00 N ATOM 96 CA ARG A 9 1.576 11.304 2.734 1.00 0.00 C ATOM 97 C ARG A 9 2.360 12.563 2.363 1.00 0.00 C ATOM 98 O ARG A 9 2.748 13.343 3.230 1.00 0.00 O ATOM 99 CB ARG A 9 0.424 11.582 3.699 1.00 0.00 C ATOM 100 CG ARG A 9 -0.793 11.977 2.861 1.00 0.00 C ATOM 101 CD ARG A 9 -1.421 10.770 2.143 1.00 0.00 C ATOM 102 NE ARG A 9 -2.849 10.969 1.854 1.00 0.00 N ATOM 103 CZ ARG A 9 -3.367 11.772 0.907 1.00 0.00 C ATOM 104 NH1 ARG A 9 -2.579 12.493 0.094 1.00 0.00 N ATOM 105 NH2 ARG A 9 -4.698 11.848 0.771 1.00 0.00 N ATOM 0 H ARG A 9 2.078 9.792 4.075 1.00 0.00 H new ATOM 0 HA ARG A 9 1.148 10.986 1.784 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.206 10.699 4.300 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.688 12.381 4.391 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.539 12.443 3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.497 12.723 2.123 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.887 10.587 1.211 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.299 9.880 2.760 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.512 10.447 2.428 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.565 12.439 0.187 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.995 13.095 -0.617 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.305 11.301 1.381 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.104 12.453 0.057 1.00 0.00 H new ATOM 119 N ASN A 10 2.605 12.703 1.053 1.00 0.00 N ATOM 120 CA ASN A 10 3.623 13.535 0.409 1.00 0.00 C ATOM 121 C ASN A 10 5.036 13.046 0.770 1.00 0.00 C ATOM 122 O ASN A 10 5.818 12.657 -0.098 1.00 0.00 O ATOM 123 CB ASN A 10 3.420 15.017 0.752 1.00 0.00 C ATOM 124 CG ASN A 10 4.275 15.935 -0.127 1.00 0.00 C ATOM 125 OD1 ASN A 10 5.351 16.367 0.284 1.00 0.00 O ATOM 126 ND2 ASN A 10 3.802 16.231 -1.341 1.00 0.00 N ATOM 0 H ASN A 10 2.050 12.195 0.364 1.00 0.00 H new ATOM 0 HA ASN A 10 3.514 13.439 -0.671 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.368 15.276 0.630 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.670 15.184 1.800 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.338 16.835 -1.964 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.905 15.853 -1.645 1.00 0.00 H new ATOM 133 N CYS A 11 5.321 13.068 2.077 1.00 0.00 N ATOM 134 CA CYS A 11 6.519 12.601 2.759 1.00 0.00 C ATOM 135 C CYS A 11 6.185 11.952 4.124 1.00 0.00 C ATOM 136 O CYS A 11 7.115 11.635 4.866 1.00 0.00 O ATOM 137 CB CYS A 11 7.477 13.791 2.944 1.00 0.00 C ATOM 138 SG CYS A 11 8.224 14.466 1.434 1.00 0.00 S ATOM 0 H CYS A 11 4.649 13.452 2.742 1.00 0.00 H new ATOM 0 HA CYS A 11 6.994 11.831 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.934 14.593 3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.280 13.483 3.614 1.00 0.00 H new ATOM 0 HG CYS A 11 7.584 14.018 0.395 1.00 0.00 H new ATOM 143 N LYS A 12 4.895 11.776 4.485 1.00 0.00 N ATOM 144 CA LYS A 12 4.448 11.523 5.857 1.00 0.00 C ATOM 145 C LYS A 12 3.667 10.206 5.918 1.00 0.00 C ATOM 146 O LYS A 12 2.437 10.228 5.965 1.00 0.00 O ATOM 147 CB LYS A 12 3.592 12.709 6.352 1.00 0.00 C ATOM 148 CG LYS A 12 4.277 14.082 6.271 1.00 0.00 C ATOM 149 CD LYS A 12 5.516 14.172 7.174 1.00 0.00 C ATOM 150 CE LYS A 12 6.112 15.588 7.193 1.00 0.00 C ATOM 151 NZ LYS A 12 5.197 16.576 7.793 1.00 0.00 N ATOM 0 H LYS A 12 4.128 11.808 3.813 1.00 0.00 H new ATOM 0 HA LYS A 12 5.313 11.430 6.514 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.673 12.743 5.767 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.305 12.523 7.387 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.568 14.280 5.239 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.566 14.857 6.556 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.247 13.878 8.189 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.270 13.466 6.827 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.048 15.578 7.752 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.352 15.892 6.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.711 17.463 7.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.407 16.757 7.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.827 16.206 8.692 1.00 0.00 H new ATOM 165 N PHE A 13 4.401 9.078 5.918 1.00 0.00 N ATOM 166 CA PHE A 13 3.938 7.680 5.962 1.00 0.00 C ATOM 167 C PHE A 13 2.485 7.545 6.445 1.00 0.00 C ATOM 168 O PHE A 13 2.217 7.761 7.628 1.00 0.00 O ATOM 169 CB PHE A 13 4.891 6.839 6.825 1.00 0.00 C ATOM 170 CG PHE A 13 6.333 6.789 6.336 1.00 0.00 C ATOM 171 CD1 PHE A 13 7.242 7.795 6.743 1.00 0.00 C ATOM 172 CD2 PHE A 13 6.774 5.753 5.481 1.00 0.00 C ATOM 173 CE1 PHE A 13 8.576 7.771 6.289 1.00 0.00 C ATOM 174 CE2 PHE A 13 8.100 5.754 4.999 1.00 0.00 C ATOM 175 CZ PHE A 13 9.004 6.746 5.423 1.00 0.00 C ATOM 0 H PHE A 13 5.419 9.126 5.884 1.00 0.00 H new ATOM 0 HA PHE A 13 3.951 7.301 4.940 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.882 7.235 7.840 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.506 5.821 6.877 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.912 8.583 7.403 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.096 4.961 5.197 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.269 8.537 6.605 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.422 4.993 4.304 1.00 0.00 H new ATOM 0 HZ PHE A 13 10.029 6.721 5.083 1.00 0.00 H new ATOM 185 N LEU A 14 1.548 7.276 5.518 1.00 0.00 N ATOM 186 CA LEU A 14 0.126 7.546 5.694 1.00 0.00 C ATOM 187 C LEU A 14 -0.557 6.618 6.702 1.00 0.00 C ATOM 188 O LEU A 14 0.086 5.881 7.452 1.00 0.00 O ATOM 189 CB LEU A 14 -0.584 7.637 4.317 1.00 0.00 C ATOM 190 CG LEU A 14 -0.703 6.397 3.404 1.00 0.00 C ATOM 191 CD1 LEU A 14 -1.073 5.096 4.126 1.00 0.00 C ATOM 192 CD2 LEU A 14 -1.784 6.656 2.337 1.00 0.00 C ATOM 0 H LEU A 14 1.770 6.858 4.614 1.00 0.00 H new ATOM 0 HA LEU A 14 0.030 8.526 6.162 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.596 7.997 4.502 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.071 8.409 3.743 1.00 0.00 H new ATOM 0 HG LEU A 14 0.291 6.256 2.980 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.133 4.283 3.403 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.312 4.864 4.871 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.038 5.215 4.619 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.872 5.784 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.740 6.843 2.826 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.505 7.524 1.740 1.00 0.00 H new ATOM 204 N LYS A 15 -1.888 6.688 6.695 1.00 0.00 N ATOM 205 CA LYS A 15 -2.805 5.919 7.525 1.00 0.00 C ATOM 206 C LYS A 15 -2.795 4.439 7.098 1.00 0.00 C ATOM 207 O LYS A 15 -3.709 3.987 6.409 1.00 0.00 O ATOM 208 CB LYS A 15 -4.203 6.560 7.440 1.00 0.00 C ATOM 209 CG LYS A 15 -4.209 7.975 8.044 1.00 0.00 C ATOM 210 CD LYS A 15 -5.543 8.683 7.771 1.00 0.00 C ATOM 211 CE LYS A 15 -5.658 10.021 8.520 1.00 0.00 C ATOM 212 NZ LYS A 15 -4.629 10.991 8.107 1.00 0.00 N ATOM 0 H LYS A 15 -2.382 7.324 6.069 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.491 5.938 8.569 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.521 6.606 6.398 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.924 5.935 7.966 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.037 7.916 9.119 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.390 8.558 7.622 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.646 8.859 6.700 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.365 8.031 8.068 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.646 10.448 8.345 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.574 9.842 9.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.772 11.886 8.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.686 10.613 8.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.702 11.160 7.083 1.00 0.00 H new ATOM 226 N GLU A 16 -1.738 3.718 7.519 1.00 0.00 N ATOM 227 CA GLU A 16 -1.425 2.301 7.330 1.00 0.00 C ATOM 228 C GLU A 16 -2.627 1.446 6.910 1.00 0.00 C ATOM 229 O GLU A 16 -3.569 1.273 7.683 1.00 0.00 O ATOM 230 CB GLU A 16 -0.778 1.787 8.633 1.00 0.00 C ATOM 231 CG GLU A 16 -0.505 0.273 8.654 1.00 0.00 C ATOM 232 CD GLU A 16 0.344 -0.134 9.863 1.00 0.00 C ATOM 233 OE1 GLU A 16 -0.017 0.289 10.984 1.00 0.00 O ATOM 234 OE2 GLU A 16 1.337 -0.865 9.656 1.00 0.00 O ATOM 0 H GLU A 16 -1.003 4.173 8.061 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.733 2.208 6.493 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.162 2.315 8.790 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.429 2.038 9.471 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.452 -0.267 8.676 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.006 -0.017 7.736 1.00 0.00 H new ATOM 241 N GLY A 17 -2.575 0.928 5.675 1.00 0.00 N ATOM 242 CA GLY A 17 -3.626 0.139 5.056 1.00 0.00 C ATOM 243 C GLY A 17 -4.411 0.973 4.040 1.00 0.00 C ATOM 244 O GLY A 17 -5.638 1.028 4.112 1.00 0.00 O ATOM 0 H GLY A 17 -1.767 1.057 5.066 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.191 -0.729 4.561 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.303 -0.238 5.823 1.00 0.00 H new ATOM 248 N THR A 18 -3.701 1.577 3.072 1.00 0.00 N ATOM 249 CA THR A 18 -4.266 2.223 1.887 1.00 0.00 C ATOM 250 C THR A 18 -3.856 1.451 0.629 1.00 0.00 C ATOM 251 O THR A 18 -2.699 1.548 0.220 1.00 0.00 O ATOM 252 CB THR A 18 -3.774 3.669 1.792 1.00 0.00 C ATOM 253 OG1 THR A 18 -4.242 4.422 2.895 1.00 0.00 O ATOM 254 CG2 THR A 18 -4.209 4.330 0.477 1.00 0.00 C ATOM 0 H THR A 18 -2.683 1.628 3.099 1.00 0.00 H new ATOM 0 HA THR A 18 -5.353 2.224 1.969 1.00 0.00 H new ATOM 0 HB THR A 18 -2.684 3.648 1.810 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.355 5.358 2.628 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.841 5.356 0.446 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.798 3.772 -0.364 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.297 4.333 0.414 1.00 0.00 H new ATOM 262 N ILE A 19 -4.807 0.749 -0.008 1.00 0.00 N ATOM 263 CA ILE A 19 -4.575 -0.078 -1.198 1.00 0.00 C ATOM 264 C ILE A 19 -4.059 0.803 -2.348 1.00 0.00 C ATOM 265 O ILE A 19 -4.784 1.639 -2.887 1.00 0.00 O ATOM 266 CB ILE A 19 -5.808 -0.897 -1.634 1.00 0.00 C ATOM 267 CG1 ILE A 19 -6.442 -1.696 -0.486 1.00 0.00 C ATOM 268 CG2 ILE A 19 -5.513 -1.804 -2.846 1.00 0.00 C ATOM 269 CD1 ILE A 19 -7.832 -2.262 -0.810 1.00 0.00 C ATOM 0 H ILE A 19 -5.780 0.742 0.299 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.818 -0.815 -0.931 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.546 -0.158 -1.946 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.779 -2.519 -0.221 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.518 -1.053 0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.413 -2.359 -3.113 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.200 -1.191 -3.691 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.717 -2.504 -2.591 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.211 -2.812 0.051 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.512 -1.444 -1.045 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.761 -2.932 -1.667 1.00 0.00 H new ATOM 281 N CYS A 20 -2.795 0.572 -2.707 1.00 0.00 N ATOM 282 CA CYS A 20 -2.066 1.149 -3.834 1.00 0.00 C ATOM 283 C CYS A 20 -2.220 0.309 -5.112 1.00 0.00 C ATOM 284 O CYS A 20 -2.165 0.862 -6.209 1.00 0.00 O ATOM 285 CB CYS A 20 -0.593 1.361 -3.443 1.00 0.00 C ATOM 286 SG CYS A 20 0.278 -0.075 -2.745 1.00 0.00 S ATOM 0 H CYS A 20 -2.211 -0.073 -2.175 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.499 2.121 -4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.050 1.692 -4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.546 2.173 -2.718 1.00 0.00 H new ATOM 291 N LYS A 21 -2.439 -1.008 -4.973 1.00 0.00 N ATOM 292 CA LYS A 21 -2.798 -1.909 -6.066 1.00 0.00 C ATOM 293 C LYS A 21 -3.702 -3.036 -5.551 1.00 0.00 C ATOM 294 O LYS A 21 -3.447 -3.617 -4.498 1.00 0.00 O ATOM 295 CB LYS A 21 -1.534 -2.470 -6.745 1.00 0.00 C ATOM 296 CG LYS A 21 -1.822 -3.393 -7.946 1.00 0.00 C ATOM 297 CD LYS A 21 -2.377 -2.637 -9.168 1.00 0.00 C ATOM 298 CE LYS A 21 -2.922 -3.583 -10.248 1.00 0.00 C ATOM 299 NZ LYS A 21 -1.906 -4.531 -10.737 1.00 0.00 N ATOM 0 H LYS A 21 -2.368 -1.482 -4.073 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.354 -1.346 -6.816 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.915 -1.638 -7.080 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.953 -3.023 -6.007 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.904 -3.907 -8.230 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.536 -4.159 -7.645 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.171 -1.964 -8.845 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.589 -2.018 -9.596 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.768 -4.139 -9.845 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.297 -2.995 -11.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.306 -5.100 -11.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.079 -4.005 -11.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.615 -5.159 -9.961 1.00 0.00 H new ATOM 419 N ASP A 29 -5.423 -7.323 -2.634 1.00 0.00 N ATOM 420 CA ASP A 29 -5.030 -6.012 -2.118 1.00 0.00 C ATOM 421 C ASP A 29 -3.507 -5.913 -1.891 1.00 0.00 C ATOM 422 O ASP A 29 -2.827 -6.935 -1.812 1.00 0.00 O ATOM 423 CB ASP A 29 -5.829 -5.654 -0.854 1.00 0.00 C ATOM 424 CG ASP A 29 -7.334 -5.940 -0.945 1.00 0.00 C ATOM 425 OD1 ASP A 29 -7.945 -5.489 -1.934 1.00 0.00 O ATOM 426 OD2 ASP A 29 -7.851 -6.616 -0.027 1.00 0.00 O ATOM 0 HA ASP A 29 -5.275 -5.272 -2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.418 -6.209 -0.011 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.686 -4.595 -0.638 1.00 0.00 H new ATOM 431 N ASP A 30 -2.982 -4.680 -1.777 1.00 0.00 N ATOM 432 CA ASP A 30 -1.570 -4.347 -1.552 1.00 0.00 C ATOM 433 C ASP A 30 -1.542 -2.855 -1.220 1.00 0.00 C ATOM 434 O ASP A 30 -1.997 -2.046 -2.023 1.00 0.00 O ATOM 435 CB ASP A 30 -0.662 -4.613 -2.778 1.00 0.00 C ATOM 436 CG ASP A 30 -0.101 -6.034 -2.930 1.00 0.00 C ATOM 437 OD1 ASP A 30 -0.049 -6.768 -1.921 1.00 0.00 O ATOM 438 OD2 ASP A 30 0.325 -6.351 -4.061 1.00 0.00 O ATOM 0 H ASP A 30 -3.566 -3.846 -1.843 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.179 -4.979 -0.755 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.228 -4.373 -3.678 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.178 -3.919 -2.736 1.00 0.00 H new ATOM 443 N TYR A 31 -1.036 -2.526 -0.024 1.00 0.00 N ATOM 444 CA TYR A 31 -1.231 -1.258 0.683 1.00 0.00 C ATOM 445 C TYR A 31 0.093 -0.528 0.953 1.00 0.00 C ATOM 446 O TYR A 31 1.129 -1.168 1.121 1.00 0.00 O ATOM 447 CB TYR A 31 -1.934 -1.522 2.033 1.00 0.00 C ATOM 448 CG TYR A 31 -3.146 -2.449 2.010 1.00 0.00 C ATOM 449 CD1 TYR A 31 -2.970 -3.850 1.899 1.00 0.00 C ATOM 450 CD2 TYR A 31 -4.445 -1.932 2.205 1.00 0.00 C ATOM 451 CE1 TYR A 31 -4.088 -4.707 1.893 1.00 0.00 C ATOM 452 CE2 TYR A 31 -5.550 -2.797 2.307 1.00 0.00 C ATOM 453 CZ TYR A 31 -5.387 -4.174 2.053 1.00 0.00 C ATOM 454 OH TYR A 31 -6.471 -5.004 2.082 1.00 0.00 O ATOM 0 H TYR A 31 -0.449 -3.173 0.502 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.842 -0.623 0.041 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.200 -1.940 2.722 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.248 -0.563 2.445 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.975 -4.263 1.819 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.592 -0.864 2.276 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.952 -5.771 1.766 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.520 -2.407 2.579 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.286 -4.473 2.200 1.00 0.00 H new ATOM 464 N CYS A 32 0.029 0.808 1.090 1.00 0.00 N ATOM 465 CA CYS A 32 1.058 1.626 1.734 1.00 0.00 C ATOM 466 C CYS A 32 0.849 1.445 3.238 1.00 0.00 C ATOM 467 O CYS A 32 -0.202 1.812 3.768 1.00 0.00 O ATOM 468 CB CYS A 32 0.985 3.109 1.316 1.00 0.00 C ATOM 469 SG CYS A 32 0.703 3.389 -0.456 1.00 0.00 S ATOM 0 H CYS A 32 -0.760 1.356 0.747 1.00 0.00 H new ATOM 0 HA CYS A 32 2.054 1.307 1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.185 3.591 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.915 3.599 1.603 1.00 0.00 H new ATOM 474 N ASN A 33 1.815 0.789 3.891 1.00 0.00 N ATOM 475 CA ASN A 33 1.616 0.137 5.190 1.00 0.00 C ATOM 476 C ASN A 33 2.261 0.891 6.364 1.00 0.00 C ATOM 477 O ASN A 33 2.606 0.268 7.368 1.00 0.00 O ATOM 478 CB ASN A 33 2.039 -1.346 5.111 1.00 0.00 C ATOM 479 CG ASN A 33 3.543 -1.550 5.184 1.00 0.00 C ATOM 480 OD1 ASN A 33 4.073 -2.146 6.119 1.00 0.00 O ATOM 481 ND2 ASN A 33 4.220 -1.013 4.185 1.00 0.00 N ATOM 0 H ASN A 33 2.764 0.695 3.530 1.00 0.00 H new ATOM 0 HA ASN A 33 0.549 0.170 5.412 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.566 -1.895 5.925 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.667 -1.773 4.180 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.237 -1.082 4.163 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.725 -0.530 3.435 1.00 0.00 H new ATOM 488 N GLY A 34 2.447 2.218 6.258 1.00 0.00 N ATOM 489 CA GLY A 34 3.080 3.026 7.298 1.00 0.00 C ATOM 490 C GLY A 34 4.609 2.848 7.381 1.00 0.00 C ATOM 491 O GLY A 34 5.296 3.747 7.863 1.00 0.00 O ATOM 0 H GLY A 34 2.159 2.757 5.441 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.855 4.077 7.115 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.641 2.769 8.262 1.00 0.00 H new ATOM 495 N LYS A 35 5.151 1.703 6.931 1.00 0.00 N ATOM 496 CA LYS A 35 6.581 1.420 6.867 1.00 0.00 C ATOM 497 C LYS A 35 7.191 2.019 5.600 1.00 0.00 C ATOM 498 O LYS A 35 8.205 2.711 5.682 1.00 0.00 O ATOM 499 CB LYS A 35 6.836 -0.096 6.932 1.00 0.00 C ATOM 500 CG LYS A 35 6.295 -0.760 8.208 1.00 0.00 C ATOM 501 CD LYS A 35 6.845 -0.090 9.477 1.00 0.00 C ATOM 502 CE LYS A 35 6.552 -0.901 10.747 1.00 0.00 C ATOM 503 NZ LYS A 35 7.318 -2.159 10.794 1.00 0.00 N ATOM 0 H LYS A 35 4.580 0.929 6.592 1.00 0.00 H new ATOM 0 HA LYS A 35 7.062 1.883 7.728 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.377 -0.570 6.064 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.909 -0.278 6.865 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.206 -0.707 8.212 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.563 -1.817 8.210 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.922 0.043 9.376 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.409 0.904 9.577 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.791 -0.299 11.624 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.486 -1.125 10.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.249 -2.572 11.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.931 -2.827 10.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.316 -1.967 10.572 1.00 0.00 H new ATOM 517 N THR A 36 6.579 1.746 4.436 1.00 0.00 N ATOM 518 CA THR A 36 7.029 2.269 3.149 1.00 0.00 C ATOM 519 C THR A 36 5.915 2.325 2.096 1.00 0.00 C ATOM 520 O THR A 36 4.830 1.759 2.255 1.00 0.00 O ATOM 521 CB THR A 36 8.272 1.502 2.646 1.00 0.00 C ATOM 522 OG1 THR A 36 8.833 2.136 1.511 1.00 0.00 O ATOM 523 CG2 THR A 36 7.970 0.032 2.321 1.00 0.00 C ATOM 0 H THR A 36 5.753 1.151 4.368 1.00 0.00 H new ATOM 0 HA THR A 36 7.320 3.306 3.315 1.00 0.00 H new ATOM 0 HB THR A 36 8.992 1.518 3.464 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.219 1.460 0.916 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.879 -0.458 1.972 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.607 -0.472 3.217 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.209 -0.020 1.543 1.00 0.00 H new ATOM 531 N CYS A 37 6.248 3.038 1.012 1.00 0.00 N ATOM 532 CA CYS A 37 5.453 3.264 -0.193 1.00 0.00 C ATOM 533 C CYS A 37 6.216 2.813 -1.445 1.00 0.00 C ATOM 534 O CYS A 37 6.265 3.530 -2.444 1.00 0.00 O ATOM 535 CB CYS A 37 5.028 4.737 -0.248 1.00 0.00 C ATOM 536 SG CYS A 37 3.909 5.136 1.109 1.00 0.00 S ATOM 0 H CYS A 37 7.152 3.507 0.955 1.00 0.00 H new ATOM 0 HA CYS A 37 4.548 2.658 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.910 5.376 -0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.539 4.943 -1.200 1.00 0.00 H new ATOM 541 N ASP A 38 6.757 1.586 -1.401 1.00 0.00 N ATOM 542 CA ASP A 38 7.214 0.831 -2.569 1.00 0.00 C ATOM 543 C ASP A 38 6.116 -0.176 -2.966 1.00 0.00 C ATOM 544 O ASP A 38 6.408 -1.347 -3.203 1.00 0.00 O ATOM 545 CB ASP A 38 8.552 0.141 -2.232 1.00 0.00 C ATOM 546 CG ASP A 38 9.651 1.132 -1.835 1.00 0.00 C ATOM 547 OD1 ASP A 38 9.929 2.037 -2.653 1.00 0.00 O ATOM 548 OD2 ASP A 38 10.197 0.970 -0.721 1.00 0.00 O ATOM 0 H ASP A 38 6.891 1.081 -0.525 1.00 0.00 H new ATOM 0 HA ASP A 38 7.390 1.488 -3.421 1.00 0.00 H new ATOM 0 HB2 ASP A 38 8.395 -0.566 -1.417 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.885 -0.436 -3.095 1.00 0.00 H new ATOM 553 N CYS A 39 4.853 0.295 -2.991 1.00 0.00 N ATOM 554 CA CYS A 39 3.597 -0.458 -2.957 1.00 0.00 C ATOM 555 C CYS A 39 3.763 -1.910 -2.463 1.00 0.00 C ATOM 556 O CYS A 39 3.679 -2.841 -3.264 1.00 0.00 O ATOM 557 CB CYS A 39 2.860 -0.335 -4.304 1.00 0.00 C ATOM 558 SG CYS A 39 1.174 -1.017 -4.316 1.00 0.00 S ATOM 0 H CYS A 39 4.678 1.299 -3.040 1.00 0.00 H new ATOM 0 HA CYS A 39 2.959 -0.003 -2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.813 0.718 -4.581 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.447 -0.841 -5.071 1.00 0.00 H new ATOM 563 N PRO A 40 4.051 -2.112 -1.160 1.00 0.00 N ATOM 564 CA PRO A 40 4.528 -3.387 -0.629 1.00 0.00 C ATOM 565 C PRO A 40 3.452 -4.484 -0.587 1.00 0.00 C ATOM 566 O PRO A 40 2.260 -4.235 -0.775 1.00 0.00 O ATOM 567 CB PRO A 40 5.115 -3.077 0.753 1.00 0.00 C ATOM 568 CG PRO A 40 4.401 -1.797 1.175 1.00 0.00 C ATOM 569 CD PRO A 40 4.123 -1.074 -0.139 1.00 0.00 C ATOM 0 HA PRO A 40 5.283 -3.810 -1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.930 -3.888 1.457 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.195 -2.936 0.706 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.478 -2.014 1.713 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.022 -1.194 1.838 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.190 -0.513 -0.086 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.913 -0.358 -0.365 1.00 0.00 H new ATOM 577 N ARG A 41 3.927 -5.720 -0.375 1.00 0.00 N ATOM 578 CA ARG A 41 3.200 -6.967 -0.583 1.00 0.00 C ATOM 579 C ARG A 41 2.403 -7.353 0.674 1.00 0.00 C ATOM 580 O ARG A 41 2.770 -8.304 1.362 1.00 0.00 O ATOM 581 CB ARG A 41 4.215 -8.043 -1.030 1.00 0.00 C ATOM 582 CG ARG A 41 3.641 -9.437 -1.352 1.00 0.00 C ATOM 583 CD ARG A 41 2.478 -9.446 -2.353 1.00 0.00 C ATOM 584 NE ARG A 41 2.850 -8.842 -3.642 1.00 0.00 N ATOM 585 CZ ARG A 41 2.150 -8.949 -4.786 1.00 0.00 C ATOM 586 NH1 ARG A 41 0.992 -9.623 -4.835 1.00 0.00 N ATOM 587 NH2 ARG A 41 2.624 -8.374 -5.901 1.00 0.00 N ATOM 0 H ARG A 41 4.876 -5.878 -0.037 1.00 0.00 H new ATOM 0 HA ARG A 41 2.453 -6.859 -1.370 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.735 -7.675 -1.915 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.962 -8.155 -0.244 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.443 -10.061 -1.745 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.304 -9.898 -0.423 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.149 -10.472 -2.516 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.632 -8.904 -1.930 1.00 0.00 H new ATOM 0 HE ARG A 41 3.711 -8.296 -3.671 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.625 -10.068 -3.994 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.478 -9.691 -5.714 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.506 -7.863 -5.876 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.102 -8.448 -6.774 1.00 0.00 H new