USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 ASP N :NH3+ -149:sc= 0.699 (180deg=0.177) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -120:sc= -0.191 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.088 USER MOD Single : A 13 ASN : amide:sc= -0.195 K(o=-0.19,f=-2.3!) USER MOD Single : A 20 TYR OH : rot 17:sc= 1.83 USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= 0.565 (180deg=0.347) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.702 -7.238 9.966 1.00 1.00 N ATOM 2 CA ASP A 1 4.380 -8.344 9.027 1.00 1.00 C ATOM 3 C ASP A 1 3.095 -8.057 8.256 1.00 1.00 C ATOM 4 O ASP A 1 3.027 -8.264 7.044 1.00 1.00 O ATOM 5 CB ASP A 1 4.238 -9.640 9.828 1.00 1.00 C ATOM 6 CG ASP A 1 3.102 -9.580 10.831 1.00 1.00 C ATOM 7 OD1 ASP A 1 3.182 -8.761 11.771 1.00 1.00 O ATOM 8 OD2 ASP A 1 2.132 -10.352 10.677 1.00 1.00 O ATOM 0 H1 ASP A 1 5.734 -7.163 10.073 1.00 1.00 H new ATOM 0 H2 ASP A 1 4.327 -6.344 9.591 1.00 1.00 H new ATOM 0 H3 ASP A 1 4.271 -7.432 10.892 1.00 1.00 H new ATOM 0 HA ASP A 1 5.185 -8.440 8.298 1.00 1.00 H new ATOM 0 HB2 ASP A 1 4.070 -10.471 9.143 1.00 1.00 H new ATOM 0 HB3 ASP A 1 5.172 -9.843 10.353 1.00 1.00 H new ATOM 15 N ASP A 2 2.078 -7.581 8.966 1.00 1.00 N ATOM 16 CA ASP A 2 0.796 -7.266 8.351 1.00 1.00 C ATOM 17 C ASP A 2 0.936 -6.104 7.371 1.00 1.00 C ATOM 18 O ASP A 2 0.872 -6.297 6.157 1.00 1.00 O ATOM 19 CB ASP A 2 -0.233 -6.926 9.432 1.00 1.00 C ATOM 20 CG ASP A 2 -1.566 -6.489 8.855 1.00 1.00 C ATOM 21 OD1 ASP A 2 -2.067 -7.170 7.936 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.108 -5.466 9.322 1.00 1.00 O ATOM 0 H ASP A 2 2.118 -7.405 9.970 1.00 1.00 H new ATOM 0 HA ASP A 2 0.454 -8.140 7.797 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.386 -7.797 10.069 1.00 1.00 H new ATOM 0 HB3 ASP A 2 0.161 -6.132 10.066 1.00 1.00 H new ATOM 27 N CYS A 3 1.129 -4.900 7.915 1.00 1.00 N ATOM 28 CA CYS A 3 1.284 -3.679 7.116 1.00 1.00 C ATOM 29 C CYS A 3 0.268 -3.593 5.976 1.00 1.00 C ATOM 30 O CYS A 3 -0.493 -4.527 5.728 1.00 1.00 O ATOM 31 CB CYS A 3 2.703 -3.547 6.575 1.00 1.00 C ATOM 32 SG CYS A 3 3.432 -5.082 5.920 1.00 1.00 S ATOM 0 H CYS A 3 1.182 -4.743 8.921 1.00 1.00 H new ATOM 0 HA CYS A 3 1.089 -2.844 7.789 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.704 -2.797 5.784 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.345 -3.171 7.372 1.00 1.00 H new ATOM 37 N GLY A 4 0.237 -2.439 5.307 1.00 1.00 N ATOM 38 CA GLY A 4 -0.693 -2.219 4.236 1.00 1.00 C ATOM 39 C GLY A 4 -0.817 -3.388 3.276 1.00 1.00 C ATOM 40 O GLY A 4 -0.038 -4.340 3.329 1.00 1.00 O ATOM 0 H GLY A 4 0.854 -1.650 5.501 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.674 -2.004 4.659 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.386 -1.335 3.678 1.00 1.00 H new ATOM 44 N LYS A 5 -1.800 -3.300 2.388 1.00 1.00 N ATOM 45 CA LYS A 5 -2.042 -4.336 1.391 1.00 1.00 C ATOM 46 C LYS A 5 -2.457 -3.713 0.064 1.00 1.00 C ATOM 47 O LYS A 5 -2.685 -2.512 -0.018 1.00 1.00 O ATOM 48 CB LYS A 5 -3.124 -5.302 1.866 1.00 1.00 C ATOM 49 CG LYS A 5 -3.011 -5.679 3.321 1.00 1.00 C ATOM 50 CD LYS A 5 -4.310 -6.264 3.852 1.00 1.00 C ATOM 51 CE LYS A 5 -4.562 -7.656 3.295 1.00 1.00 C ATOM 52 NZ LYS A 5 -3.809 -8.700 4.043 1.00 1.00 N ATOM 0 H LYS A 5 -2.448 -2.514 2.338 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.114 -4.890 1.250 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.101 -4.851 1.693 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.079 -6.208 1.262 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.207 -6.404 3.448 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.742 -4.799 3.905 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.273 -6.308 4.940 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.140 -5.609 3.588 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -5.629 -7.877 3.339 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -4.274 -7.684 2.244 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -4.009 -9.634 3.631 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -2.789 -8.505 3.980 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -4.102 -8.692 5.041 1.00 1.00 H new ATOM 66 N LEU A 6 -2.560 -4.537 -0.971 1.00 1.00 N ATOM 67 CA LEU A 6 -2.949 -4.057 -2.298 1.00 1.00 C ATOM 68 C LEU A 6 -4.158 -3.121 -2.227 1.00 1.00 C ATOM 69 O LEU A 6 -5.289 -3.571 -2.050 1.00 1.00 O ATOM 70 CB LEU A 6 -3.262 -5.241 -3.216 1.00 1.00 C ATOM 71 CG LEU A 6 -2.087 -5.729 -4.066 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.123 -7.243 -4.210 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.108 -5.061 -5.433 1.00 1.00 C ATOM 0 H LEU A 6 -2.381 -5.540 -0.921 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.110 -3.493 -2.705 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.618 -6.071 -2.605 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.079 -4.960 -3.880 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.160 -5.456 -3.562 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.280 -7.571 -4.818 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.061 -7.704 -3.224 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.054 -7.541 -4.692 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.266 -5.419 -6.026 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.040 -5.305 -5.943 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.033 -3.980 -5.311 1.00 1.00 H new ATOM 85 N PHE A 7 -3.910 -1.814 -2.371 1.00 1.00 N ATOM 86 CA PHE A 7 -4.988 -0.813 -2.328 1.00 1.00 C ATOM 87 C PHE A 7 -5.546 -0.630 -0.917 1.00 1.00 C ATOM 88 O PHE A 7 -6.475 0.151 -0.711 1.00 1.00 O ATOM 89 CB PHE A 7 -6.122 -1.208 -3.279 1.00 1.00 C ATOM 90 CG PHE A 7 -5.653 -1.589 -4.654 1.00 1.00 C ATOM 91 CD1 PHE A 7 -5.417 -0.616 -5.613 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.451 -2.918 -4.989 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.987 -0.963 -6.879 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.021 -3.270 -6.255 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.789 -2.291 -7.201 1.00 1.00 C ATOM 0 H PHE A 7 -2.979 -1.424 -2.518 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.555 0.136 -2.645 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.671 -2.045 -2.847 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.822 -0.376 -3.361 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -5.571 0.424 -5.368 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -5.631 -3.688 -4.253 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -4.806 -0.196 -7.617 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -4.867 -4.310 -6.504 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.453 -2.564 -8.191 1.00 1.00 H new ATOM 105 N SER A 8 -4.986 -1.346 0.050 1.00 1.00 N ATOM 106 CA SER A 8 -5.444 -1.247 1.430 1.00 1.00 C ATOM 107 C SER A 8 -5.058 0.088 2.047 1.00 1.00 C ATOM 108 O SER A 8 -4.226 0.150 2.953 1.00 1.00 O ATOM 109 CB SER A 8 -4.881 -2.401 2.253 1.00 1.00 C ATOM 110 OG SER A 8 -5.867 -3.392 2.487 1.00 1.00 O ATOM 0 H SER A 8 -4.216 -2.000 -0.095 1.00 1.00 H new ATOM 0 HA SER A 8 -6.532 -1.309 1.432 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.033 -2.844 1.731 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.507 -2.024 3.205 1.00 1.00 H new ATOM 0 HG SER A 8 -6.002 -3.497 3.452 1.00 1.00 H new ATOM 116 N GLY A 9 -5.684 1.149 1.551 1.00 1.00 N ATOM 117 CA GLY A 9 -5.427 2.496 2.051 1.00 1.00 C ATOM 118 C GLY A 9 -4.012 2.696 2.564 1.00 1.00 C ATOM 119 O GLY A 9 -3.061 2.116 2.040 1.00 1.00 O ATOM 0 H GLY A 9 -6.375 1.103 0.802 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.620 3.213 1.253 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.130 2.716 2.854 1.00 1.00 H new ATOM 123 N CYS A 10 -3.883 3.519 3.595 1.00 1.00 N ATOM 124 CA CYS A 10 -2.591 3.802 4.199 1.00 1.00 C ATOM 125 C CYS A 10 -2.729 4.024 5.703 1.00 1.00 C ATOM 126 O CYS A 10 -2.858 5.158 6.165 1.00 1.00 O ATOM 127 CB CYS A 10 -1.952 5.028 3.544 1.00 1.00 C ATOM 128 SG CYS A 10 -1.111 4.674 1.968 1.00 1.00 S ATOM 0 H CYS A 10 -4.665 4.006 4.033 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.946 2.938 4.036 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.724 5.778 3.371 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.233 5.464 4.237 1.00 1.00 H new ATOM 133 N ASP A 11 -2.706 2.931 6.462 1.00 1.00 N ATOM 134 CA ASP A 11 -2.832 3.001 7.915 1.00 1.00 C ATOM 135 C ASP A 11 -1.587 3.615 8.550 1.00 1.00 C ATOM 136 O ASP A 11 -0.613 3.922 7.863 1.00 1.00 O ATOM 137 CB ASP A 11 -3.076 1.606 8.492 1.00 1.00 C ATOM 138 CG ASP A 11 -4.506 1.141 8.298 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.431 1.908 8.640 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.701 0.011 7.804 1.00 1.00 O ATOM 0 H ASP A 11 -2.601 1.985 6.094 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.683 3.641 8.146 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.399 0.896 8.017 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.839 1.610 9.556 1.00 1.00 H new ATOM 145 N THR A 12 -1.630 3.793 9.868 1.00 1.00 N ATOM 146 CA THR A 12 -0.512 4.371 10.602 1.00 1.00 C ATOM 147 C THR A 12 0.673 3.410 10.647 1.00 1.00 C ATOM 148 O THR A 12 1.558 3.462 9.795 1.00 1.00 O ATOM 149 CB THR A 12 -0.947 4.751 12.021 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.962 3.879 12.484 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.474 6.166 12.126 1.00 1.00 C ATOM 0 H THR A 12 -2.430 3.544 10.449 1.00 1.00 H new ATOM 0 HA THR A 12 -0.194 5.272 10.079 1.00 1.00 H new ATOM 0 HB THR A 12 -0.048 4.669 12.631 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.225 4.137 13.392 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.764 6.371 13.156 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.697 6.867 11.822 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.341 6.281 11.475 1.00 1.00 H new ATOM 159 N ASN A 13 0.682 2.535 11.644 1.00 1.00 N ATOM 160 CA ASN A 13 1.757 1.559 11.802 1.00 1.00 C ATOM 161 C ASN A 13 1.906 0.714 10.542 1.00 1.00 C ATOM 162 O ASN A 13 3.002 0.579 9.996 1.00 1.00 O ATOM 163 CB ASN A 13 1.483 0.657 13.007 1.00 1.00 C ATOM 164 CG ASN A 13 2.758 0.205 13.692 1.00 1.00 C ATOM 165 OD1 ASN A 13 3.816 0.810 13.520 1.00 1.00 O ATOM 166 ND2 ASN A 13 2.662 -0.863 14.474 1.00 1.00 N ATOM 0 H ASN A 13 -0.044 2.480 12.358 1.00 1.00 H new ATOM 0 HA ASN A 13 2.688 2.101 11.970 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.859 1.191 13.723 1.00 1.00 H new ATOM 0 HB3 ASN A 13 0.919 -0.217 12.682 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.486 -1.214 14.962 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.764 -1.333 14.587 1.00 1.00 H new ATOM 173 N ALA A 14 0.792 0.159 10.078 1.00 1.00 N ATOM 174 CA ALA A 14 0.772 -0.664 8.874 1.00 1.00 C ATOM 175 C ALA A 14 0.977 0.181 7.617 1.00 1.00 C ATOM 176 O ALA A 14 0.451 -0.152 6.555 1.00 1.00 O ATOM 177 CB ALA A 14 -0.542 -1.426 8.788 1.00 1.00 C ATOM 0 H ALA A 14 -0.119 0.266 10.524 1.00 1.00 H new ATOM 0 HA ALA A 14 1.597 -1.374 8.936 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.549 -2.038 7.886 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.649 -2.067 9.663 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.371 -0.719 8.753 1.00 1.00 H new ATOM 183 N ASP A 15 1.724 1.279 7.769 1.00 1.00 N ATOM 184 CA ASP A 15 2.019 2.233 6.695 1.00 1.00 C ATOM 185 C ASP A 15 2.532 1.561 5.426 1.00 1.00 C ATOM 186 O ASP A 15 3.586 1.915 4.897 1.00 1.00 O ATOM 187 CB ASP A 15 3.039 3.267 7.182 1.00 1.00 C ATOM 188 CG ASP A 15 2.641 4.685 6.822 1.00 1.00 C ATOM 189 OD1 ASP A 15 2.011 4.873 5.760 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.960 5.607 7.602 1.00 1.00 O ATOM 0 H ASP A 15 2.149 1.535 8.660 1.00 1.00 H new ATOM 0 HA ASP A 15 1.079 2.722 6.439 1.00 1.00 H new ATOM 0 HB2 ASP A 15 3.146 3.186 8.264 1.00 1.00 H new ATOM 0 HB3 ASP A 15 4.014 3.045 6.748 1.00 1.00 H new ATOM 195 N CYS A 16 1.757 0.619 4.936 1.00 1.00 N ATOM 196 CA CYS A 16 2.078 -0.102 3.712 1.00 1.00 C ATOM 197 C CYS A 16 3.438 -0.779 3.767 1.00 1.00 C ATOM 198 O CYS A 16 4.470 -0.138 3.965 1.00 1.00 O ATOM 199 CB CYS A 16 2.022 0.844 2.522 1.00 1.00 C ATOM 200 SG CYS A 16 1.247 0.134 1.036 1.00 1.00 S ATOM 0 H CYS A 16 0.883 0.326 5.372 1.00 1.00 H new ATOM 0 HA CYS A 16 1.331 -0.889 3.601 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.473 1.740 2.811 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.036 1.158 2.274 1.00 1.00 H new ATOM 205 N CYS A 17 3.416 -2.086 3.566 1.00 1.00 N ATOM 206 CA CYS A 17 4.636 -2.895 3.561 1.00 1.00 C ATOM 207 C CYS A 17 5.678 -2.301 2.616 1.00 1.00 C ATOM 208 O CYS A 17 5.352 -1.500 1.741 1.00 1.00 O ATOM 209 CB CYS A 17 4.329 -4.333 3.134 1.00 1.00 C ATOM 210 SG CYS A 17 2.890 -5.073 3.967 1.00 1.00 S ATOM 0 H CYS A 17 2.562 -2.619 3.402 1.00 1.00 H new ATOM 0 HA CYS A 17 5.035 -2.898 4.575 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.159 -4.351 2.057 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.205 -4.952 3.329 1.00 1.00 H new ATOM 215 N GLU A 18 6.933 -2.698 2.803 1.00 1.00 N ATOM 216 CA GLU A 18 8.027 -2.208 1.973 1.00 1.00 C ATOM 217 C GLU A 18 7.959 -2.764 0.547 1.00 1.00 C ATOM 218 O GLU A 18 8.902 -3.403 0.079 1.00 1.00 O ATOM 219 CB GLU A 18 9.369 -2.570 2.613 1.00 1.00 C ATOM 220 CG GLU A 18 9.655 -4.064 2.628 1.00 1.00 C ATOM 221 CD GLU A 18 10.466 -4.490 3.836 1.00 1.00 C ATOM 222 OE1 GLU A 18 11.678 -4.190 3.873 1.00 1.00 O ATOM 223 OE2 GLU A 18 9.889 -5.123 4.745 1.00 1.00 O ATOM 0 H GLU A 18 7.218 -3.360 3.525 1.00 1.00 H new ATOM 0 HA GLU A 18 7.932 -1.124 1.907 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.168 -2.061 2.074 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.387 -2.195 3.636 1.00 1.00 H new ATOM 0 HG2 GLU A 18 8.712 -4.611 2.617 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.192 -4.336 1.720 1.00 1.00 H new ATOM 230 N GLY A 19 6.851 -2.511 -0.146 1.00 1.00 N ATOM 231 CA GLY A 19 6.705 -2.988 -1.508 1.00 1.00 C ATOM 232 C GLY A 19 5.836 -2.065 -2.334 1.00 1.00 C ATOM 233 O GLY A 19 6.313 -1.404 -3.256 1.00 1.00 O ATOM 0 H GLY A 19 6.054 -1.985 0.212 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.688 -3.073 -1.971 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.269 -3.987 -1.499 1.00 1.00 H new ATOM 237 N TYR A 20 4.557 -2.016 -1.989 1.00 1.00 N ATOM 238 CA TYR A 20 3.606 -1.165 -2.684 1.00 1.00 C ATOM 239 C TYR A 20 3.681 0.271 -2.164 1.00 1.00 C ATOM 240 O TYR A 20 4.088 0.510 -1.027 1.00 1.00 O ATOM 241 CB TYR A 20 2.173 -1.702 -2.551 1.00 1.00 C ATOM 242 CG TYR A 20 1.949 -2.746 -1.474 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.371 -2.547 -0.167 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.299 -3.937 -1.777 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.155 -3.504 0.805 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.077 -4.897 -0.809 1.00 1.00 C ATOM 247 CZ TYR A 20 1.507 -4.676 0.480 1.00 1.00 C ATOM 248 OH TYR A 20 1.289 -5.629 1.448 1.00 1.00 O ATOM 0 H TYR A 20 4.154 -2.560 -1.226 1.00 1.00 H new ATOM 0 HA TYR A 20 3.874 -1.170 -3.741 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.508 -0.861 -2.357 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.876 -2.128 -3.509 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.876 -1.629 0.094 1.00 1.00 H new ATOM 0 HD2 TYR A 20 0.962 -4.115 -2.787 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.493 -3.334 1.817 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.569 -5.816 -1.062 1.00 1.00 H new ATOM 0 HH TYR A 20 1.400 -5.226 2.334 1.00 1.00 H new ATOM 258 N VAL A 21 3.287 1.221 -3.008 1.00 1.00 N ATOM 259 CA VAL A 21 3.308 2.635 -2.647 1.00 1.00 C ATOM 260 C VAL A 21 2.241 2.951 -1.606 1.00 1.00 C ATOM 261 O VAL A 21 1.560 2.053 -1.114 1.00 1.00 O ATOM 262 CB VAL A 21 3.081 3.524 -3.884 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.210 3.345 -4.887 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.735 3.212 -4.523 1.00 1.00 C ATOM 0 H VAL A 21 2.948 1.035 -3.952 1.00 1.00 H new ATOM 0 HA VAL A 21 4.292 2.845 -2.228 1.00 1.00 H new ATOM 0 HB VAL A 21 3.075 4.566 -3.564 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.031 3.981 -5.754 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.156 3.622 -4.423 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.253 2.303 -5.205 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.590 3.849 -5.396 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.711 2.166 -4.829 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.938 3.397 -3.802 1.00 1.00 H new ATOM 274 N CYS A 22 2.094 4.232 -1.273 1.00 1.00 N ATOM 275 CA CYS A 22 1.102 4.645 -0.288 1.00 1.00 C ATOM 276 C CYS A 22 0.301 5.848 -0.768 1.00 1.00 C ATOM 277 O CYS A 22 -0.179 6.649 0.034 1.00 1.00 O ATOM 278 CB CYS A 22 1.771 4.959 1.051 1.00 1.00 C ATOM 279 SG CYS A 22 0.828 4.394 2.505 1.00 1.00 S ATOM 0 H CYS A 22 2.645 4.994 -1.668 1.00 1.00 H new ATOM 0 HA CYS A 22 0.410 3.813 -0.153 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.758 4.496 1.069 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.922 6.036 1.126 1.00 1.00 H new ATOM 284 N ARG A 23 0.144 5.958 -2.078 1.00 1.00 N ATOM 285 CA ARG A 23 -0.620 7.051 -2.663 1.00 1.00 C ATOM 286 C ARG A 23 -2.110 6.868 -2.359 1.00 1.00 C ATOM 287 O ARG A 23 -2.469 6.498 -1.241 1.00 1.00 O ATOM 288 CB ARG A 23 -0.363 7.124 -4.166 1.00 1.00 C ATOM 289 CG ARG A 23 1.113 7.184 -4.514 1.00 1.00 C ATOM 290 CD ARG A 23 1.493 6.091 -5.489 1.00 1.00 C ATOM 291 NE ARG A 23 1.521 6.579 -6.864 1.00 1.00 N ATOM 292 CZ ARG A 23 2.196 5.992 -7.850 1.00 1.00 C ATOM 293 NH1 ARG A 23 2.909 4.897 -7.618 1.00 1.00 N ATOM 294 NH2 ARG A 23 2.161 6.505 -9.073 1.00 1.00 N ATOM 0 H ARG A 23 0.535 5.305 -2.757 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.299 7.995 -2.222 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.809 6.254 -4.648 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.862 8.004 -4.572 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.348 8.157 -4.946 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.707 7.087 -3.605 1.00 1.00 H new ATOM 0 HD2 ARG A 23 2.472 5.692 -5.225 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.782 5.269 -5.409 1.00 1.00 H new ATOM 0 HE ARG A 23 0.990 7.422 -7.083 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.942 4.500 -6.679 1.00 1.00 H new ATOM 0 HH12 ARG A 23 3.424 4.453 -8.378 1.00 1.00 H new ATOM 0 HH21 ARG A 23 1.617 7.348 -9.257 1.00 1.00 H new ATOM 0 HH22 ARG A 23 2.678 6.056 -9.829 1.00 1.00 H new ATOM 308 N LEU A 24 -2.980 7.107 -3.344 1.00 1.00 N ATOM 309 CA LEU A 24 -4.416 6.938 -3.139 1.00 1.00 C ATOM 310 C LEU A 24 -4.702 5.566 -2.531 1.00 1.00 C ATOM 311 O LEU A 24 -5.641 5.397 -1.753 1.00 1.00 O ATOM 312 CB LEU A 24 -5.166 7.097 -4.462 1.00 1.00 C ATOM 313 CG LEU A 24 -4.780 8.331 -5.281 1.00 1.00 C ATOM 314 CD1 LEU A 24 -3.782 7.961 -6.368 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.017 8.977 -5.890 1.00 1.00 C ATOM 0 H LEU A 24 -2.717 7.415 -4.280 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.763 7.708 -2.450 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.993 6.208 -5.069 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.235 7.138 -4.253 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.309 9.052 -4.613 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.520 8.851 -6.940 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -2.884 7.545 -5.911 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.226 7.221 -7.033 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.723 9.853 -6.469 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.517 8.262 -6.543 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.698 9.280 -5.095 1.00 1.00 H new ATOM 327 N TRP A 25 -3.862 4.597 -2.882 1.00 1.00 N ATOM 328 CA TRP A 25 -3.982 3.236 -2.371 1.00 1.00 C ATOM 329 C TRP A 25 -2.612 2.620 -2.191 1.00 1.00 C ATOM 330 O TRP A 25 -1.602 3.168 -2.631 1.00 1.00 O ATOM 331 CB TRP A 25 -4.772 2.325 -3.320 1.00 1.00 C ATOM 332 CG TRP A 25 -4.877 2.822 -4.729 1.00 1.00 C ATOM 333 CD1 TRP A 25 -4.116 2.408 -5.781 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.783 3.801 -5.248 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.480 3.071 -6.923 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.505 3.934 -6.624 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.800 4.580 -4.687 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.208 4.814 -7.443 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.496 5.452 -5.503 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.198 5.563 -6.867 1.00 1.00 C ATOM 0 H TRP A 25 -3.082 4.732 -3.526 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.511 3.312 -1.421 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.302 1.342 -3.331 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.778 2.193 -2.921 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.336 1.663 -5.723 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -4.059 2.944 -7.843 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.037 4.502 -3.636 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.980 4.902 -8.495 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.284 6.059 -5.081 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.761 6.254 -7.477 1.00 1.00 H new ATOM 351 N CYS A 26 -2.599 1.448 -1.586 1.00 1.00 N ATOM 352 CA CYS A 26 -1.371 0.714 -1.396 1.00 1.00 C ATOM 353 C CYS A 26 -1.087 -0.072 -2.668 1.00 1.00 C ATOM 354 O CYS A 26 -1.123 -1.304 -2.683 1.00 1.00 O ATOM 355 CB CYS A 26 -1.496 -0.212 -0.197 1.00 1.00 C ATOM 356 SG CYS A 26 -0.737 0.432 1.328 1.00 1.00 S ATOM 0 H CYS A 26 -3.430 0.986 -1.218 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.545 1.397 -1.198 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.552 -0.405 -0.010 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.036 -1.169 -0.442 1.00 1.00 H new ATOM 361 N LYS A 27 -0.863 0.676 -3.743 1.00 1.00 N ATOM 362 CA LYS A 27 -0.609 0.114 -5.067 1.00 1.00 C ATOM 363 C LYS A 27 0.762 -0.537 -5.164 1.00 1.00 C ATOM 364 O LYS A 27 1.725 -0.066 -4.569 1.00 1.00 O ATOM 365 CB LYS A 27 -0.720 1.205 -6.131 1.00 1.00 C ATOM 366 CG LYS A 27 -0.823 0.658 -7.543 1.00 1.00 C ATOM 367 CD LYS A 27 -2.265 0.608 -8.020 1.00 1.00 C ATOM 368 CE LYS A 27 -2.352 0.629 -9.538 1.00 1.00 C ATOM 369 NZ LYS A 27 -3.380 -0.319 -10.048 1.00 1.00 N ATOM 0 H LYS A 27 -0.852 1.696 -3.721 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.361 -0.657 -5.235 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.596 1.819 -5.922 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.150 1.858 -6.064 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.237 1.281 -8.219 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.393 -0.343 -7.578 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -2.744 -0.294 -7.640 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -2.814 1.456 -7.611 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -2.590 1.638 -9.874 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -1.381 0.373 -9.961 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -3.603 -0.090 -11.038 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -3.014 -1.291 -9.992 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -4.242 -0.239 -9.472 1.00 1.00 H new ATOM 383 N LEU A 28 0.850 -1.600 -5.952 1.00 1.00 N ATOM 384 CA LEU A 28 2.113 -2.291 -6.161 1.00 1.00 C ATOM 385 C LEU A 28 3.054 -1.433 -6.991 1.00 1.00 C ATOM 386 O LEU A 28 2.630 -0.516 -7.694 1.00 1.00 O ATOM 387 CB LEU A 28 1.878 -3.639 -6.849 1.00 1.00 C ATOM 388 CG LEU A 28 2.174 -4.866 -5.985 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.920 -5.321 -5.257 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.737 -5.994 -6.837 1.00 1.00 C ATOM 0 H LEU A 28 0.060 -2.002 -6.457 1.00 1.00 H new ATOM 0 HA LEU A 28 2.572 -2.473 -5.189 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.840 -3.686 -7.177 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.498 -3.686 -7.744 1.00 1.00 H new ATOM 0 HG LEU A 28 2.922 -4.591 -5.241 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.150 -6.195 -4.647 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.559 -4.516 -4.616 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.150 -5.579 -5.984 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.942 -6.859 -6.206 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.012 -6.268 -7.604 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.661 -5.665 -7.312 1.00 1.00 H new ATOM 402 N ASP A 29 4.334 -1.740 -6.889 1.00 1.00 N ATOM 403 CA ASP A 29 5.367 -1.009 -7.614 1.00 1.00 C ATOM 404 C ASP A 29 5.189 -1.159 -9.122 1.00 1.00 C ATOM 405 O ASP A 29 5.941 -1.879 -9.779 1.00 1.00 O ATOM 406 CB ASP A 29 6.755 -1.504 -7.201 1.00 1.00 C ATOM 407 CG ASP A 29 7.803 -0.411 -7.273 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.442 0.771 -7.091 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.985 -0.737 -7.510 1.00 1.00 O ATOM 0 H ASP A 29 4.690 -2.498 -6.306 1.00 1.00 H new ATOM 0 HA ASP A 29 5.273 0.047 -7.361 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.711 -1.895 -6.184 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.050 -2.330 -7.848 1.00 1.00 H new ATOM 414 N TRP A 30 4.188 -0.474 -9.663 1.00 1.00 N ATOM 415 CA TRP A 30 3.908 -0.527 -11.092 1.00 1.00 C ATOM 416 C TRP A 30 4.996 0.187 -11.887 1.00 1.00 C ATOM 417 O TRP A 30 5.774 -0.505 -12.578 1.00 1.00 O ATOM 418 CB TRP A 30 2.543 0.100 -11.386 1.00 1.00 C ATOM 419 CG TRP A 30 1.510 -0.901 -11.803 1.00 1.00 C ATOM 420 CD1 TRP A 30 1.296 -1.379 -13.063 1.00 1.00 C ATOM 421 CD2 TRP A 30 0.548 -1.546 -10.959 1.00 1.00 C ATOM 422 NE1 TRP A 30 0.262 -2.283 -13.056 1.00 1.00 N ATOM 423 CE2 TRP A 30 -0.214 -2.403 -11.777 1.00 1.00 C ATOM 424 CE3 TRP A 30 0.257 -1.485 -9.592 1.00 1.00 C ATOM 425 CZ2 TRP A 30 -1.246 -3.190 -11.274 1.00 1.00 C ATOM 426 CZ3 TRP A 30 -0.769 -2.268 -9.095 1.00 1.00 C ATOM 427 CH2 TRP A 30 -1.509 -3.110 -9.934 1.00 1.00 C ATOM 428 OXT TRP A 30 5.061 1.432 -11.813 1.00 1.00 O ATOM 0 H TRP A 30 3.556 0.125 -9.132 1.00 1.00 H new ATOM 0 HA TRP A 30 3.892 -1.573 -11.398 1.00 1.00 H new ATOM 0 HB2 TRP A 30 2.193 0.625 -10.497 1.00 1.00 H new ATOM 0 HB3 TRP A 30 2.655 0.846 -12.173 1.00 1.00 H new ATOM 0 HD1 TRP A 30 1.858 -1.089 -13.938 1.00 1.00 H new ATOM 0 HE1 TRP A 30 -0.094 -2.784 -13.870 1.00 1.00 H new ATOM 0 HE3 TRP A 30 0.823 -0.839 -8.937 1.00 1.00 H new ATOM 0 HZ2 TRP A 30 -1.819 -3.840 -11.919 1.00 1.00 H new ATOM 0 HZ3 TRP A 30 -1.003 -2.229 -8.041 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.304 -3.709 -9.514 1.00 1.00 H new TER 439 TRP A 30