USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 187 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -150:sc= -0.66 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.462 USER MOD Single : A 13 ASN : amide:sc= -0.0452 K(o=-0.045,f=-1.8!) USER MOD Single : A 20 TYR OH : rot -26:sc= 1.14 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 2.418 -7.347 8.961 1.00 1.00 N ATOM 16 CA ASP A 2 1.069 -7.012 8.528 1.00 1.00 C ATOM 17 C ASP A 2 1.098 -5.926 7.455 1.00 1.00 C ATOM 18 O ASP A 2 0.853 -6.200 6.280 1.00 1.00 O ATOM 19 CB ASP A 2 0.235 -6.551 9.725 1.00 1.00 C ATOM 20 CG ASP A 2 -1.155 -6.089 9.329 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.828 -6.818 8.570 1.00 1.00 O ATOM 22 OD2 ASP A 2 -1.568 -4.999 9.776 1.00 1.00 O ATOM 0 HA ASP A 2 0.613 -7.904 8.098 1.00 1.00 H new ATOM 0 HB2 ASP A 2 0.151 -7.369 10.440 1.00 1.00 H new ATOM 0 HB3 ASP A 2 0.753 -5.737 10.231 1.00 1.00 H new ATOM 27 N CYS A 3 1.402 -4.696 7.876 1.00 1.00 N ATOM 28 CA CYS A 3 1.473 -3.539 6.976 1.00 1.00 C ATOM 29 C CYS A 3 0.307 -3.489 5.990 1.00 1.00 C ATOM 30 O CYS A 3 -0.494 -4.418 5.899 1.00 1.00 O ATOM 31 CB CYS A 3 2.800 -3.498 6.228 1.00 1.00 C ATOM 32 SG CYS A 3 3.370 -5.099 5.571 1.00 1.00 S ATOM 0 H CYS A 3 1.606 -4.473 8.850 1.00 1.00 H new ATOM 0 HA CYS A 3 1.401 -2.655 7.610 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.710 -2.795 5.400 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.565 -3.105 6.898 1.00 1.00 H new ATOM 37 N GLY A 4 0.198 -2.372 5.272 1.00 1.00 N ATOM 38 CA GLY A 4 -0.871 -2.193 4.336 1.00 1.00 C ATOM 39 C GLY A 4 -1.079 -3.377 3.414 1.00 1.00 C ATOM 40 O GLY A 4 -0.248 -4.283 3.349 1.00 1.00 O ATOM 0 H GLY A 4 0.846 -1.586 5.333 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.794 -2.004 4.884 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.671 -1.306 3.734 1.00 1.00 H new ATOM 44 N LYS A 5 -2.186 -3.351 2.684 1.00 1.00 N ATOM 45 CA LYS A 5 -2.510 -4.408 1.736 1.00 1.00 C ATOM 46 C LYS A 5 -2.823 -3.816 0.371 1.00 1.00 C ATOM 47 O LYS A 5 -3.062 -2.622 0.250 1.00 1.00 O ATOM 48 CB LYS A 5 -3.694 -5.237 2.217 1.00 1.00 C ATOM 49 CG LYS A 5 -3.519 -5.791 3.615 1.00 1.00 C ATOM 50 CD LYS A 5 -3.900 -7.260 3.692 1.00 1.00 C ATOM 51 CE LYS A 5 -2.776 -8.154 3.192 1.00 1.00 C ATOM 52 NZ LYS A 5 -3.270 -9.503 2.803 1.00 1.00 N ATOM 0 H LYS A 5 -2.879 -2.604 2.731 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.641 -5.061 1.657 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.593 -4.621 2.189 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.853 -6.064 1.525 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.482 -5.668 3.928 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -4.132 -5.220 4.312 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.143 -7.521 4.722 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -4.797 -7.436 3.099 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -2.292 -7.684 2.336 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -2.019 -8.255 3.970 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -2.473 -10.081 2.468 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -3.709 -9.963 3.626 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -3.973 -9.409 2.043 1.00 1.00 H new ATOM 66 N LEU A 6 -2.820 -4.661 -0.649 1.00 1.00 N ATOM 67 CA LEU A 6 -3.093 -4.224 -2.022 1.00 1.00 C ATOM 68 C LEU A 6 -4.261 -3.237 -2.094 1.00 1.00 C ATOM 69 O LEU A 6 -5.422 -3.629 -1.978 1.00 1.00 O ATOM 70 CB LEU A 6 -3.380 -5.437 -2.911 1.00 1.00 C ATOM 71 CG LEU A 6 -2.359 -5.679 -4.025 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.751 -6.892 -4.853 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.231 -4.445 -4.908 1.00 1.00 C ATOM 0 H LEU A 6 -2.631 -5.659 -0.557 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.204 -3.706 -2.381 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.427 -6.326 -2.282 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.365 -5.313 -3.362 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.389 -5.876 -3.568 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.014 -7.049 -5.640 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.790 -7.773 -4.212 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.731 -6.725 -5.301 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.501 -4.635 -5.695 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.198 -4.217 -5.357 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.903 -3.598 -4.305 1.00 1.00 H new ATOM 85 N PHE A 7 -3.947 -1.952 -2.301 1.00 1.00 N ATOM 86 CA PHE A 7 -4.989 -0.911 -2.406 1.00 1.00 C ATOM 87 C PHE A 7 -5.633 -0.592 -1.054 1.00 1.00 C ATOM 88 O PHE A 7 -6.483 0.293 -0.964 1.00 1.00 O ATOM 89 CB PHE A 7 -6.077 -1.347 -3.392 1.00 1.00 C ATOM 90 CG PHE A 7 -5.541 -2.002 -4.634 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.916 -1.250 -5.615 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.666 -3.369 -4.821 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.425 -1.849 -6.759 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.177 -3.974 -5.963 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.555 -3.213 -6.933 1.00 1.00 C ATOM 0 H PHE A 7 -2.992 -1.606 -2.399 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.497 -0.007 -2.765 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.753 -2.039 -2.890 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.667 -0.476 -3.677 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.811 -0.183 -5.484 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.151 -3.969 -4.065 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.940 -1.251 -7.517 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.281 -5.041 -6.097 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.171 -3.684 -7.826 1.00 1.00 H new ATOM 105 N SER A 8 -5.239 -1.313 -0.012 1.00 1.00 N ATOM 106 CA SER A 8 -5.796 -1.096 1.319 1.00 1.00 C ATOM 107 C SER A 8 -5.328 0.223 1.918 1.00 1.00 C ATOM 108 O SER A 8 -4.524 0.241 2.851 1.00 1.00 O ATOM 109 CB SER A 8 -5.419 -2.253 2.238 1.00 1.00 C ATOM 110 OG SER A 8 -6.410 -3.266 2.220 1.00 1.00 O ATOM 0 H SER A 8 -4.537 -2.052 -0.061 1.00 1.00 H new ATOM 0 HA SER A 8 -6.881 -1.048 1.222 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.462 -2.671 1.926 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.290 -1.885 3.256 1.00 1.00 H new ATOM 0 HG SER A 8 -6.426 -3.723 3.087 1.00 1.00 H new ATOM 116 N GLY A 9 -5.855 1.319 1.381 1.00 1.00 N ATOM 117 CA GLY A 9 -5.512 2.653 1.864 1.00 1.00 C ATOM 118 C GLY A 9 -4.105 2.759 2.425 1.00 1.00 C ATOM 119 O GLY A 9 -3.182 2.098 1.948 1.00 1.00 O ATOM 0 H GLY A 9 -6.522 1.310 0.610 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.621 3.365 1.046 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.224 2.944 2.637 1.00 1.00 H new ATOM 123 N CYS A 10 -3.951 3.595 3.443 1.00 1.00 N ATOM 124 CA CYS A 10 -2.664 3.798 4.088 1.00 1.00 C ATOM 125 C CYS A 10 -2.826 3.924 5.601 1.00 1.00 C ATOM 126 O CYS A 10 -3.078 5.012 6.119 1.00 1.00 O ATOM 127 CB CYS A 10 -1.978 5.046 3.530 1.00 1.00 C ATOM 128 SG CYS A 10 -1.029 4.752 2.003 1.00 1.00 S ATOM 0 H CYS A 10 -4.710 4.147 3.842 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.042 2.928 3.879 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.734 5.807 3.335 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.308 5.450 4.289 1.00 1.00 H new ATOM 133 N ASP A 11 -2.682 2.804 6.303 1.00 1.00 N ATOM 134 CA ASP A 11 -2.815 2.787 7.757 1.00 1.00 C ATOM 135 C ASP A 11 -1.644 3.502 8.426 1.00 1.00 C ATOM 136 O ASP A 11 -0.700 3.928 7.760 1.00 1.00 O ATOM 137 CB ASP A 11 -2.903 1.347 8.264 1.00 1.00 C ATOM 138 CG ASP A 11 -4.295 0.764 8.112 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.263 1.417 8.555 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.416 -0.344 7.549 1.00 1.00 O ATOM 0 H ASP A 11 -2.473 1.896 5.889 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.732 3.316 8.016 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.191 0.728 7.717 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.612 1.316 9.314 1.00 1.00 H new ATOM 145 N THR A 12 -1.714 3.630 9.749 1.00 1.00 N ATOM 146 CA THR A 12 -0.663 4.293 10.512 1.00 1.00 C ATOM 147 C THR A 12 0.632 3.484 10.476 1.00 1.00 C ATOM 148 O THR A 12 1.430 3.619 9.549 1.00 1.00 O ATOM 149 CB THR A 12 -1.118 4.521 11.958 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.586 3.314 12.535 1.00 1.00 O ATOM 151 CG2 THR A 12 -2.220 5.551 12.084 1.00 1.00 C ATOM 0 H THR A 12 -2.489 3.282 10.314 1.00 1.00 H new ATOM 0 HA THR A 12 -0.466 5.262 10.052 1.00 1.00 H new ATOM 0 HB THR A 12 -0.237 4.891 12.482 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.870 3.481 13.458 1.00 1.00 H new ATOM 0 HG21 THR A 12 -2.495 5.664 13.133 1.00 1.00 H new ATOM 0 HG22 THR A 12 -1.870 6.508 11.696 1.00 1.00 H new ATOM 0 HG23 THR A 12 -3.090 5.225 11.514 1.00 1.00 H new ATOM 159 N ASN A 13 0.836 2.643 11.484 1.00 1.00 N ATOM 160 CA ASN A 13 2.035 1.813 11.558 1.00 1.00 C ATOM 161 C ASN A 13 2.161 0.946 10.311 1.00 1.00 C ATOM 162 O ASN A 13 3.232 0.849 9.712 1.00 1.00 O ATOM 163 CB ASN A 13 1.996 0.931 12.807 1.00 1.00 C ATOM 164 CG ASN A 13 3.382 0.545 13.286 1.00 1.00 C ATOM 165 OD1 ASN A 13 4.388 0.977 12.723 1.00 1.00 O ATOM 166 ND2 ASN A 13 3.441 -0.272 14.330 1.00 1.00 N ATOM 0 H ASN A 13 0.188 2.517 12.261 1.00 1.00 H new ATOM 0 HA ASN A 13 2.903 2.469 11.617 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.473 1.458 13.605 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.424 0.028 12.593 1.00 1.00 H new ATOM 0 HD21 ASN A 13 4.346 -0.566 14.697 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.581 -0.606 14.766 1.00 1.00 H new ATOM 173 N ALA A 14 1.050 0.331 9.919 1.00 1.00 N ATOM 174 CA ALA A 14 1.005 -0.520 8.736 1.00 1.00 C ATOM 175 C ALA A 14 1.104 0.302 7.450 1.00 1.00 C ATOM 176 O ALA A 14 0.555 -0.093 6.421 1.00 1.00 O ATOM 177 CB ALA A 14 -0.272 -1.347 8.737 1.00 1.00 C ATOM 0 H ALA A 14 0.159 0.408 10.410 1.00 1.00 H new ATOM 0 HA ALA A 14 1.866 -1.188 8.769 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.297 -1.979 7.850 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.300 -1.973 9.629 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.136 -0.682 8.733 1.00 1.00 H new ATOM 183 N ASP A 15 1.787 1.447 7.539 1.00 1.00 N ATOM 184 CA ASP A 15 1.975 2.383 6.427 1.00 1.00 C ATOM 185 C ASP A 15 2.440 1.692 5.151 1.00 1.00 C ATOM 186 O ASP A 15 3.476 2.030 4.577 1.00 1.00 O ATOM 187 CB ASP A 15 2.975 3.473 6.826 1.00 1.00 C ATOM 188 CG ASP A 15 2.291 4.767 7.222 1.00 1.00 C ATOM 189 OD1 ASP A 15 1.293 5.135 6.568 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.754 5.411 8.187 1.00 1.00 O ATOM 0 H ASP A 15 2.233 1.755 8.403 1.00 1.00 H new ATOM 0 HA ASP A 15 1.003 2.829 6.214 1.00 1.00 H new ATOM 0 HB2 ASP A 15 3.583 3.117 7.658 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.653 3.663 5.994 1.00 1.00 H new ATOM 195 N CYS A 16 1.644 0.744 4.710 1.00 1.00 N ATOM 196 CA CYS A 16 1.915 -0.003 3.491 1.00 1.00 C ATOM 197 C CYS A 16 3.254 -0.728 3.538 1.00 1.00 C ATOM 198 O CYS A 16 4.299 -0.130 3.794 1.00 1.00 O ATOM 199 CB CYS A 16 1.880 0.933 2.285 1.00 1.00 C ATOM 200 SG CYS A 16 0.223 1.152 1.563 1.00 1.00 S ATOM 0 H CYS A 16 0.786 0.464 5.185 1.00 1.00 H new ATOM 0 HA CYS A 16 1.136 -0.760 3.399 1.00 1.00 H new ATOM 0 HB2 CYS A 16 2.266 1.908 2.583 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.551 0.545 1.518 1.00 1.00 H new ATOM 205 N CYS A 17 3.202 -2.026 3.270 1.00 1.00 N ATOM 206 CA CYS A 17 4.396 -2.869 3.257 1.00 1.00 C ATOM 207 C CYS A 17 5.490 -2.267 2.378 1.00 1.00 C ATOM 208 O CYS A 17 5.248 -1.331 1.616 1.00 1.00 O ATOM 209 CB CYS A 17 4.057 -4.272 2.749 1.00 1.00 C ATOM 210 SG CYS A 17 2.708 -5.090 3.655 1.00 1.00 S ATOM 0 H CYS A 17 2.338 -2.524 3.056 1.00 1.00 H new ATOM 0 HA CYS A 17 4.763 -2.931 4.281 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.785 -4.208 1.695 1.00 1.00 H new ATOM 0 HB3 CYS A 17 4.950 -4.894 2.811 1.00 1.00 H new ATOM 215 N GLU A 18 6.694 -2.818 2.495 1.00 1.00 N ATOM 216 CA GLU A 18 7.842 -2.354 1.724 1.00 1.00 C ATOM 217 C GLU A 18 7.747 -2.719 0.236 1.00 1.00 C ATOM 218 O GLU A 18 8.719 -2.552 -0.501 1.00 1.00 O ATOM 219 CB GLU A 18 9.130 -2.930 2.314 1.00 1.00 C ATOM 220 CG GLU A 18 9.258 -4.436 2.150 1.00 1.00 C ATOM 221 CD GLU A 18 9.018 -5.186 3.445 1.00 1.00 C ATOM 222 OE1 GLU A 18 9.622 -4.807 4.471 1.00 1.00 O ATOM 223 OE2 GLU A 18 8.227 -6.153 3.434 1.00 1.00 O ATOM 0 H GLU A 18 6.901 -3.594 3.123 1.00 1.00 H new ATOM 0 HA GLU A 18 7.850 -1.266 1.788 1.00 1.00 H new ATOM 0 HB2 GLU A 18 9.984 -2.448 1.839 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.175 -2.684 3.375 1.00 1.00 H new ATOM 0 HG2 GLU A 18 8.546 -4.778 1.399 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.254 -4.674 1.776 1.00 1.00 H new ATOM 230 N GLY A 19 6.593 -3.216 -0.214 1.00 1.00 N ATOM 231 CA GLY A 19 6.451 -3.580 -1.610 1.00 1.00 C ATOM 232 C GLY A 19 5.673 -2.544 -2.387 1.00 1.00 C ATOM 233 O GLY A 19 6.208 -1.897 -3.287 1.00 1.00 O ATOM 0 H GLY A 19 5.764 -3.370 0.360 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.438 -3.702 -2.055 1.00 1.00 H new ATOM 0 HA3 GLY A 19 5.947 -4.544 -1.684 1.00 1.00 H new ATOM 237 N TYR A 20 4.406 -2.384 -2.032 1.00 1.00 N ATOM 238 CA TYR A 20 3.548 -1.416 -2.691 1.00 1.00 C ATOM 239 C TYR A 20 3.781 -0.018 -2.124 1.00 1.00 C ATOM 240 O TYR A 20 4.429 0.138 -1.089 1.00 1.00 O ATOM 241 CB TYR A 20 2.072 -1.816 -2.564 1.00 1.00 C ATOM 242 CG TYR A 20 1.782 -2.925 -1.574 1.00 1.00 C ATOM 243 CD1 TYR A 20 1.867 -2.713 -0.205 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.415 -4.189 -2.020 1.00 1.00 C ATOM 245 CE1 TYR A 20 1.595 -3.730 0.691 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.142 -5.209 -1.131 1.00 1.00 C ATOM 247 CZ TYR A 20 1.233 -4.975 0.223 1.00 1.00 C ATOM 248 OH TYR A 20 0.962 -5.988 1.114 1.00 1.00 O ATOM 0 H TYR A 20 3.951 -2.915 -1.289 1.00 1.00 H new ATOM 0 HA TYR A 20 3.803 -1.402 -3.751 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.498 -0.935 -2.276 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.711 -2.124 -3.545 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.150 -1.739 0.166 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.342 -4.377 -3.081 1.00 1.00 H new ATOM 0 HE1 TYR A 20 1.666 -3.550 1.753 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.859 -6.185 -1.495 1.00 1.00 H new ATOM 0 HH TYR A 20 1.448 -5.827 1.950 1.00 1.00 H new ATOM 258 N VAL A 21 3.261 0.997 -2.809 1.00 1.00 N ATOM 259 CA VAL A 21 3.431 2.379 -2.364 1.00 1.00 C ATOM 260 C VAL A 21 2.346 2.768 -1.368 1.00 1.00 C ATOM 261 O VAL A 21 1.619 1.912 -0.865 1.00 1.00 O ATOM 262 CB VAL A 21 3.419 3.384 -3.543 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.492 4.444 -3.347 1.00 1.00 C ATOM 264 CG2 VAL A 21 3.607 2.677 -4.879 1.00 1.00 C ATOM 0 H VAL A 21 2.722 0.891 -3.668 1.00 1.00 H new ATOM 0 HA VAL A 21 4.408 2.427 -1.883 1.00 1.00 H new ATOM 0 HB VAL A 21 2.443 3.869 -3.558 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.471 5.142 -4.184 1.00 1.00 H new ATOM 0 HG12 VAL A 21 4.305 4.984 -2.419 1.00 1.00 H new ATOM 0 HG13 VAL A 21 5.471 3.966 -3.298 1.00 1.00 H new ATOM 0 HG21 VAL A 21 3.594 3.411 -5.684 1.00 1.00 H new ATOM 0 HG22 VAL A 21 4.563 2.153 -4.882 1.00 1.00 H new ATOM 0 HG23 VAL A 21 2.799 1.960 -5.028 1.00 1.00 H new ATOM 274 N CYS A 22 2.237 4.063 -1.087 1.00 1.00 N ATOM 275 CA CYS A 22 1.235 4.553 -0.149 1.00 1.00 C ATOM 276 C CYS A 22 0.456 5.722 -0.735 1.00 1.00 C ATOM 277 O CYS A 22 -0.003 6.605 -0.010 1.00 1.00 O ATOM 278 CB CYS A 22 1.887 4.965 1.172 1.00 1.00 C ATOM 279 SG CYS A 22 0.889 4.579 2.648 1.00 1.00 S ATOM 0 H CYS A 22 2.828 4.788 -1.494 1.00 1.00 H new ATOM 0 HA CYS A 22 0.536 3.739 0.043 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.852 4.467 1.259 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.083 6.037 1.149 1.00 1.00 H new ATOM 284 N ARG A 23 0.295 5.707 -2.048 1.00 1.00 N ATOM 285 CA ARG A 23 -0.449 6.752 -2.738 1.00 1.00 C ATOM 286 C ARG A 23 -1.938 6.622 -2.408 1.00 1.00 C ATOM 287 O ARG A 23 -2.288 6.215 -1.300 1.00 1.00 O ATOM 288 CB ARG A 23 -0.200 6.660 -4.243 1.00 1.00 C ATOM 289 CG ARG A 23 1.229 6.992 -4.625 1.00 1.00 C ATOM 290 CD ARG A 23 1.410 7.004 -6.131 1.00 1.00 C ATOM 291 NE ARG A 23 2.698 7.571 -6.525 1.00 1.00 N ATOM 292 CZ ARG A 23 2.989 8.868 -6.456 1.00 1.00 C ATOM 293 NH1 ARG A 23 2.089 9.735 -6.010 1.00 1.00 N ATOM 294 NH2 ARG A 23 4.185 9.300 -6.834 1.00 1.00 N ATOM 0 H ARG A 23 0.670 4.982 -2.660 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.109 7.732 -2.402 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.438 5.653 -4.585 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.877 7.340 -4.761 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.500 7.966 -4.217 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.905 6.261 -4.181 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.330 5.986 -6.513 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.606 7.580 -6.588 1.00 1.00 H new ATOM 0 HE ARG A 23 3.416 6.936 -6.873 1.00 1.00 H new ATOM 0 HH11 ARG A 23 1.168 9.409 -5.718 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.318 10.728 -5.960 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.881 8.638 -7.177 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.408 10.294 -6.781 1.00 1.00 H new ATOM 308 N LEU A 24 -2.818 6.943 -3.358 1.00 1.00 N ATOM 309 CA LEU A 24 -4.254 6.823 -3.123 1.00 1.00 C ATOM 310 C LEU A 24 -4.586 5.436 -2.575 1.00 1.00 C ATOM 311 O LEU A 24 -5.574 5.253 -1.864 1.00 1.00 O ATOM 312 CB LEU A 24 -5.029 7.075 -4.418 1.00 1.00 C ATOM 313 CG LEU A 24 -5.189 8.548 -4.800 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.275 8.700 -6.311 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.421 9.140 -4.132 1.00 1.00 C ATOM 0 H LEU A 24 -2.564 7.284 -4.285 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.548 7.572 -2.388 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.523 6.557 -5.233 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.020 6.630 -4.323 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.312 9.093 -4.449 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.389 9.754 -6.565 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.364 8.313 -6.768 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.134 8.142 -6.684 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.520 10.188 -4.414 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.307 8.593 -4.453 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.320 9.064 -3.049 1.00 1.00 H new ATOM 327 N TRP A 25 -3.738 4.465 -2.909 1.00 1.00 N ATOM 328 CA TRP A 25 -3.911 3.090 -2.456 1.00 1.00 C ATOM 329 C TRP A 25 -2.571 2.440 -2.189 1.00 1.00 C ATOM 330 O TRP A 25 -1.518 2.976 -2.534 1.00 1.00 O ATOM 331 CB TRP A 25 -4.624 2.233 -3.511 1.00 1.00 C ATOM 332 CG TRP A 25 -4.613 2.817 -4.892 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.513 3.004 -5.678 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.735 3.276 -5.653 1.00 1.00 C ATOM 335 NE1 TRP A 25 -3.879 3.538 -6.886 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.239 3.723 -6.895 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.109 3.353 -5.410 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.070 4.236 -7.887 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.932 3.865 -6.396 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.411 4.300 -7.621 1.00 1.00 C ATOM 0 H TRP A 25 -2.917 4.610 -3.497 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.509 3.140 -1.546 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.154 1.250 -3.541 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.658 2.083 -3.201 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.500 2.765 -5.390 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.245 3.761 -7.653 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.521 3.019 -4.469 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.671 4.572 -8.833 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.995 3.931 -6.218 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.081 4.694 -8.371 1.00 1.00 H new ATOM 351 N CYS A 26 -2.634 1.245 -1.631 1.00 1.00 N ATOM 352 CA CYS A 26 -1.450 0.461 -1.376 1.00 1.00 C ATOM 353 C CYS A 26 -1.153 -0.354 -2.626 1.00 1.00 C ATOM 354 O CYS A 26 -1.094 -1.584 -2.592 1.00 1.00 O ATOM 355 CB CYS A 26 -1.678 -0.454 -0.188 1.00 1.00 C ATOM 356 SG CYS A 26 -0.225 -0.703 0.879 1.00 1.00 S ATOM 0 H CYS A 26 -3.504 0.797 -1.345 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.606 1.109 -1.142 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.488 -0.046 0.416 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.012 -1.425 -0.555 1.00 1.00 H new ATOM 361 N LYS A 27 -1.033 0.364 -3.733 1.00 1.00 N ATOM 362 CA LYS A 27 -0.778 -0.222 -5.044 1.00 1.00 C ATOM 363 C LYS A 27 0.658 -0.720 -5.166 1.00 1.00 C ATOM 364 O LYS A 27 1.575 -0.137 -4.590 1.00 1.00 O ATOM 365 CB LYS A 27 -1.082 0.806 -6.138 1.00 1.00 C ATOM 366 CG LYS A 27 -0.772 0.326 -7.546 1.00 1.00 C ATOM 367 CD LYS A 27 -2.039 0.108 -8.360 1.00 1.00 C ATOM 368 CE LYS A 27 -1.926 0.726 -9.745 1.00 1.00 C ATOM 369 NZ LYS A 27 -2.662 -0.067 -10.768 1.00 1.00 N ATOM 0 H LYS A 27 -1.111 1.381 -3.748 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.434 -1.084 -5.165 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.136 1.078 -6.083 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.508 1.711 -5.940 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.139 1.057 -8.048 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.207 -0.605 -7.497 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -2.234 -0.960 -8.452 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -2.889 0.543 -7.835 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -2.319 1.743 -9.722 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.875 0.796 -10.027 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.561 0.387 -11.698 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.271 -1.030 -10.808 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.669 -0.113 -10.513 1.00 1.00 H new ATOM 383 N LEU A 28 0.852 -1.781 -5.942 1.00 1.00 N ATOM 384 CA LEU A 28 2.184 -2.333 -6.160 1.00 1.00 C ATOM 385 C LEU A 28 3.132 -1.261 -6.682 1.00 1.00 C ATOM 386 O LEU A 28 2.708 -0.264 -7.267 1.00 1.00 O ATOM 387 CB LEU A 28 2.120 -3.504 -7.145 1.00 1.00 C ATOM 388 CG LEU A 28 2.195 -4.892 -6.506 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.805 -5.382 -6.129 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.872 -5.876 -7.448 1.00 1.00 C ATOM 0 H LEU A 28 0.105 -2.275 -6.430 1.00 1.00 H new ATOM 0 HA LEU A 28 2.564 -2.696 -5.205 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.192 -3.432 -7.712 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.938 -3.404 -7.858 1.00 1.00 H new ATOM 0 HG LEU A 28 2.792 -4.821 -5.597 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.878 -6.371 -5.676 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.356 -4.689 -5.418 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.184 -5.438 -7.023 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.917 -6.858 -6.977 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.302 -5.943 -8.375 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.883 -5.533 -7.668 1.00 1.00 H new ATOM 402 N ASP A 29 4.415 -1.477 -6.451 1.00 1.00 N ATOM 403 CA ASP A 29 5.448 -0.540 -6.880 1.00 1.00 C ATOM 404 C ASP A 29 5.483 -0.412 -8.400 1.00 1.00 C ATOM 405 O ASP A 29 6.386 -0.932 -9.056 1.00 1.00 O ATOM 406 CB ASP A 29 6.816 -0.986 -6.363 1.00 1.00 C ATOM 407 CG ASP A 29 7.913 0.005 -6.698 1.00 1.00 C ATOM 408 OD1 ASP A 29 8.094 0.973 -5.929 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.592 -0.187 -7.728 1.00 1.00 O ATOM 0 H ASP A 29 4.772 -2.299 -5.965 1.00 1.00 H new ATOM 0 HA ASP A 29 5.207 0.437 -6.461 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.767 -1.118 -5.282 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.064 -1.957 -6.792 1.00 1.00 H new