USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -155:sc= -0.182 (180deg=-1.04) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= -1.14 USER MOD Single : A 13 THR OG1 : rot 58:sc= 1.16 USER MOD Single : A 14 SER OG : rot -86:sc= 0.345 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.093 -8.495 15.332 1.00 0.00 N ATOM 2 CA MET A 1 6.757 -8.803 15.906 1.00 0.00 C ATOM 3 C MET A 1 5.730 -7.748 15.511 1.00 0.00 C ATOM 4 O MET A 1 5.451 -6.822 16.273 1.00 0.00 O ATOM 5 CB MET A 1 6.885 -8.871 17.429 1.00 0.00 C ATOM 6 CG MET A 1 7.983 -9.807 17.906 1.00 0.00 C ATOM 7 SD MET A 1 7.556 -11.545 17.692 1.00 0.00 S ATOM 8 CE MET A 1 9.159 -12.317 17.899 1.00 0.00 C ATOM 0 H1 MET A 1 8.642 -9.373 15.240 1.00 0.00 H new ATOM 0 H2 MET A 1 7.976 -8.059 14.395 1.00 0.00 H new ATOM 0 H3 MET A 1 8.597 -7.836 15.959 1.00 0.00 H new ATOM 0 HA MET A 1 6.411 -9.760 15.514 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.080 -7.870 17.814 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.934 -9.195 17.851 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.901 -9.592 17.359 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.187 -9.614 18.959 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.059 -13.397 17.794 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.845 -11.941 17.140 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.550 -12.084 18.889 1.00 0.00 H new ATOM 20 N ALA A 2 5.171 -7.893 14.314 1.00 0.00 N ATOM 21 CA ALA A 2 4.174 -6.951 13.817 1.00 0.00 C ATOM 22 C ALA A 2 2.925 -7.680 13.329 1.00 0.00 C ATOM 23 O ALA A 2 3.003 -8.812 12.853 1.00 0.00 O ATOM 24 CB ALA A 2 4.763 -6.103 12.699 1.00 0.00 C ATOM 0 H ALA A 2 5.391 -8.653 13.670 1.00 0.00 H new ATOM 0 HA ALA A 2 3.883 -6.298 14.640 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.009 -5.404 12.337 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.621 -5.547 13.077 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.081 -6.749 11.881 1.00 0.00 H new ATOM 30 N PRO A 3 1.751 -7.036 13.440 1.00 0.00 N ATOM 31 CA PRO A 3 0.480 -7.628 13.007 1.00 0.00 C ATOM 32 C PRO A 3 0.366 -7.704 11.489 1.00 0.00 C ATOM 33 O PRO A 3 0.977 -6.913 10.767 1.00 0.00 O ATOM 34 CB PRO A 3 -0.568 -6.671 13.575 1.00 0.00 C ATOM 35 CG PRO A 3 0.133 -5.361 13.676 1.00 0.00 C ATOM 36 CD PRO A 3 1.567 -5.681 13.996 1.00 0.00 C ATOM 0 HA PRO A 3 0.369 -8.656 13.353 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.439 -6.605 12.923 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.924 -7.006 14.549 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.057 -4.805 12.742 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.311 -4.740 14.454 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.250 -4.964 13.540 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.753 -5.659 15.070 1.00 0.00 H new ATOM 44 N ARG A 4 -0.425 -8.661 11.005 1.00 0.00 N ATOM 45 CA ARG A 4 -0.615 -8.832 9.571 1.00 0.00 C ATOM 46 C ARG A 4 -1.637 -7.856 9.021 1.00 0.00 C ATOM 47 O ARG A 4 -1.952 -7.854 7.831 1.00 0.00 O ATOM 48 CB ARG A 4 -1.030 -10.265 9.268 1.00 0.00 C ATOM 49 CG ARG A 4 -0.540 -10.778 7.924 1.00 0.00 C ATOM 50 CD ARG A 4 -0.085 -12.226 8.010 1.00 0.00 C ATOM 51 NE ARG A 4 -0.261 -12.932 6.743 1.00 0.00 N ATOM 52 CZ ARG A 4 -0.302 -14.257 6.632 1.00 0.00 C ATOM 53 NH1 ARG A 4 -0.177 -15.025 7.707 1.00 0.00 N ATOM 54 NH2 ARG A 4 -0.466 -14.818 5.442 1.00 0.00 N ATOM 0 H ARG A 4 -0.940 -9.324 11.583 1.00 0.00 H new ATOM 0 HA ARG A 4 0.335 -8.622 9.079 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.650 -10.917 10.055 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.118 -10.331 9.296 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.338 -10.690 7.187 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.285 -10.157 7.576 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.965 -12.259 8.301 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.648 -12.737 8.791 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.358 -12.376 5.893 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.049 -14.600 8.625 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.209 -16.040 7.615 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.561 -14.234 4.611 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.497 -15.834 5.357 1.00 0.00 H new ATOM 68 N GLY A 5 -2.128 -7.001 9.918 1.00 0.00 N ATOM 69 CA GLY A 5 -3.093 -5.991 9.550 1.00 0.00 C ATOM 70 C GLY A 5 -2.423 -4.809 8.891 1.00 0.00 C ATOM 71 O GLY A 5 -2.856 -4.339 7.839 1.00 0.00 O ATOM 0 H GLY A 5 -1.866 -6.996 10.904 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.830 -6.419 8.871 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.632 -5.659 10.437 1.00 0.00 H new ATOM 75 N PHE A 6 -1.344 -4.347 9.508 1.00 0.00 N ATOM 76 CA PHE A 6 -0.578 -3.230 8.979 1.00 0.00 C ATOM 77 C PHE A 6 0.417 -3.735 7.942 1.00 0.00 C ATOM 78 O PHE A 6 0.703 -3.056 6.956 1.00 0.00 O ATOM 79 CB PHE A 6 0.156 -2.502 10.106 1.00 0.00 C ATOM 80 CG PHE A 6 0.980 -1.338 9.634 1.00 0.00 C ATOM 81 CD1 PHE A 6 0.473 -0.445 8.703 1.00 0.00 C ATOM 82 CD2 PHE A 6 2.261 -1.137 10.121 1.00 0.00 C ATOM 83 CE1 PHE A 6 1.229 0.627 8.268 1.00 0.00 C ATOM 84 CE2 PHE A 6 3.022 -0.066 9.690 1.00 0.00 C ATOM 85 CZ PHE A 6 2.505 0.817 8.761 1.00 0.00 C ATOM 0 H PHE A 6 -0.979 -4.732 10.379 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.262 -2.526 8.505 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.574 -2.148 10.834 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.804 -3.210 10.622 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.524 -0.589 8.313 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.670 -1.825 10.846 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.822 1.316 7.543 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.019 0.080 10.079 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.097 1.654 8.421 1.00 0.00 H new ATOM 95 N SER A 7 0.934 -4.940 8.172 1.00 0.00 N ATOM 96 CA SER A 7 1.889 -5.548 7.256 1.00 0.00 C ATOM 97 C SER A 7 1.258 -5.747 5.881 1.00 0.00 C ATOM 98 O SER A 7 1.857 -5.413 4.859 1.00 0.00 O ATOM 99 CB SER A 7 2.378 -6.889 7.806 1.00 0.00 C ATOM 100 OG SER A 7 3.359 -7.461 6.959 1.00 0.00 O ATOM 0 H SER A 7 0.706 -5.512 8.985 1.00 0.00 H new ATOM 0 HA SER A 7 2.742 -4.877 7.156 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.793 -6.747 8.804 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.536 -7.573 7.906 1.00 0.00 H new ATOM 0 HG SER A 7 3.656 -8.316 7.334 1.00 0.00 H new ATOM 106 N CYS A 8 0.044 -6.291 5.864 1.00 0.00 N ATOM 107 CA CYS A 8 -0.666 -6.528 4.613 1.00 0.00 C ATOM 108 C CYS A 8 -1.240 -5.228 4.059 1.00 0.00 C ATOM 109 O CYS A 8 -1.284 -5.024 2.846 1.00 0.00 O ATOM 110 CB CYS A 8 -1.790 -7.545 4.824 1.00 0.00 C ATOM 111 SG CYS A 8 -1.218 -9.251 4.987 1.00 0.00 S ATOM 0 H CYS A 8 -0.466 -6.575 6.700 1.00 0.00 H new ATOM 0 HA CYS A 8 0.046 -6.928 3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.349 -7.273 5.720 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.483 -7.484 3.985 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.239 -10.036 5.164 1.00 0.00 H new ATOM 117 N LEU A 9 -1.678 -4.351 4.957 1.00 0.00 N ATOM 118 CA LEU A 9 -2.250 -3.070 4.559 1.00 0.00 C ATOM 119 C LEU A 9 -1.239 -2.242 3.773 1.00 0.00 C ATOM 120 O LEU A 9 -1.503 -1.831 2.643 1.00 0.00 O ATOM 121 CB LEU A 9 -2.717 -2.291 5.791 1.00 0.00 C ATOM 122 CG LEU A 9 -4.162 -2.555 6.215 1.00 0.00 C ATOM 123 CD1 LEU A 9 -4.430 -1.970 7.593 1.00 0.00 C ATOM 124 CD2 LEU A 9 -5.130 -1.980 5.192 1.00 0.00 C ATOM 0 H LEU A 9 -1.648 -4.504 5.965 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.108 -3.268 3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.060 -2.533 6.626 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.601 -1.225 5.593 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.315 -3.633 6.265 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.463 -2.168 7.878 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.759 -2.429 8.320 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.260 -0.894 7.571 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.154 -2.177 5.509 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.976 -0.904 5.110 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.955 -2.447 4.223 1.00 0.00 H new ATOM 136 N LEU A 10 -0.080 -1.998 4.378 1.00 0.00 N ATOM 137 CA LEU A 10 0.970 -1.218 3.733 1.00 0.00 C ATOM 138 C LEU A 10 1.403 -1.864 2.420 1.00 0.00 C ATOM 139 O LEU A 10 1.788 -1.175 1.476 1.00 0.00 O ATOM 140 CB LEU A 10 2.174 -1.073 4.667 1.00 0.00 C ATOM 141 CG LEU A 10 2.960 -2.361 4.921 1.00 0.00 C ATOM 142 CD1 LEU A 10 4.040 -2.546 3.865 1.00 0.00 C ATOM 143 CD2 LEU A 10 3.569 -2.346 6.314 1.00 0.00 C ATOM 0 H LEU A 10 0.155 -2.329 5.314 1.00 0.00 H new ATOM 0 HA LEU A 10 0.569 -0.229 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.852 -0.329 4.247 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.827 -0.684 5.624 1.00 0.00 H new ATOM 0 HG LEU A 10 2.272 -3.204 4.856 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.588 -3.467 4.063 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.579 -2.603 2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.728 -1.701 3.896 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.125 -3.269 6.478 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.244 -1.495 6.407 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.776 -2.263 7.057 1.00 0.00 H new ATOM 155 N LEU A 11 1.338 -3.190 2.371 1.00 0.00 N ATOM 156 CA LEU A 11 1.723 -3.930 1.175 1.00 0.00 C ATOM 157 C LEU A 11 0.857 -3.532 -0.016 1.00 0.00 C ATOM 158 O LEU A 11 1.367 -3.267 -1.105 1.00 0.00 O ATOM 159 CB LEU A 11 1.610 -5.436 1.424 1.00 0.00 C ATOM 160 CG LEU A 11 2.679 -6.287 0.738 1.00 0.00 C ATOM 161 CD1 LEU A 11 3.005 -7.513 1.577 1.00 0.00 C ATOM 162 CD2 LEU A 11 2.218 -6.700 -0.652 1.00 0.00 C ATOM 0 H LEU A 11 1.022 -3.774 3.145 1.00 0.00 H new ATOM 0 HA LEU A 11 2.759 -3.683 0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.658 -5.616 2.498 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.629 -5.772 1.088 1.00 0.00 H new ATOM 0 HG LEU A 11 3.584 -5.688 0.638 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.768 -8.107 1.073 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.376 -7.198 2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.105 -8.114 1.708 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.990 -7.305 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.299 -7.281 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.034 -5.810 -1.254 1.00 0.00 H new ATOM 174 N LEU A 12 -0.454 -3.496 0.197 1.00 0.00 N ATOM 175 CA LEU A 12 -1.391 -3.133 -0.860 1.00 0.00 C ATOM 176 C LEU A 12 -1.560 -1.620 -0.943 1.00 0.00 C ATOM 177 O LEU A 12 -1.785 -1.069 -2.021 1.00 0.00 O ATOM 178 CB LEU A 12 -2.748 -3.798 -0.617 1.00 0.00 C ATOM 179 CG LEU A 12 -2.812 -5.284 -0.971 1.00 0.00 C ATOM 180 CD1 LEU A 12 -2.247 -6.128 0.161 1.00 0.00 C ATOM 181 CD2 LEU A 12 -4.244 -5.696 -1.281 1.00 0.00 C ATOM 0 H LEU A 12 -0.892 -3.714 1.092 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.985 -3.486 -1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.011 -3.679 0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.504 -3.269 -1.197 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.205 -5.452 -1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.301 -7.183 -0.109 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.207 -5.851 0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.827 -5.956 1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.271 -6.757 -1.531 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.872 -5.512 -0.409 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.615 -5.115 -2.125 1.00 0.00 H new ATOM 193 N THR A 13 -1.449 -0.953 0.202 1.00 0.00 N ATOM 194 CA THR A 13 -1.589 0.497 0.258 1.00 0.00 C ATOM 195 C THR A 13 -0.453 1.186 -0.492 1.00 0.00 C ATOM 196 O THR A 13 -0.615 2.295 -1.000 1.00 0.00 O ATOM 197 CB THR A 13 -1.618 0.970 1.713 1.00 0.00 C ATOM 198 OG1 THR A 13 -2.690 0.345 2.430 1.00 0.00 O ATOM 199 CG2 THR A 13 -1.789 2.473 1.779 1.00 0.00 C ATOM 0 H THR A 13 -1.263 -1.394 1.103 1.00 0.00 H new ATOM 0 HA THR A 13 -2.529 0.765 -0.224 1.00 0.00 H new ATOM 0 HB THR A 13 -0.669 0.691 2.172 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.586 -0.629 2.391 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.807 2.792 2.821 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.958 2.957 1.266 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.725 2.754 1.297 1.00 0.00 H new ATOM 207 N SER A 14 0.698 0.523 -0.556 1.00 0.00 N ATOM 208 CA SER A 14 1.859 1.076 -1.244 1.00 0.00 C ATOM 209 C SER A 14 1.974 0.518 -2.660 1.00 0.00 C ATOM 210 O SER A 14 2.468 1.190 -3.564 1.00 0.00 O ATOM 211 CB SER A 14 3.136 0.769 -0.459 1.00 0.00 C ATOM 212 OG SER A 14 3.585 -0.552 -0.709 1.00 0.00 O ATOM 0 H SER A 14 0.851 -0.396 -0.141 1.00 0.00 H new ATOM 0 HA SER A 14 1.729 2.156 -1.309 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.915 1.479 -0.735 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.950 0.897 0.607 1.00 0.00 H new ATOM 0 HG SER A 14 3.138 -1.171 -0.095 1.00 0.00 H new ATOM 218 N GLU A 15 1.514 -0.715 -2.843 1.00 0.00 N ATOM 219 CA GLU A 15 1.566 -1.364 -4.149 1.00 0.00 C ATOM 220 C GLU A 15 0.511 -0.788 -5.088 1.00 0.00 C ATOM 221 O GLU A 15 0.701 -0.754 -6.304 1.00 0.00 O ATOM 222 CB GLU A 15 1.363 -2.872 -3.999 1.00 0.00 C ATOM 223 CG GLU A 15 2.610 -3.612 -3.542 1.00 0.00 C ATOM 224 CD GLU A 15 3.687 -3.654 -4.609 1.00 0.00 C ATOM 225 OE1 GLU A 15 3.348 -3.496 -5.801 1.00 0.00 O ATOM 226 OE2 GLU A 15 4.868 -3.843 -4.252 1.00 0.00 O ATOM 0 H GLU A 15 1.101 -1.285 -2.105 1.00 0.00 H new ATOM 0 HA GLU A 15 2.549 -1.177 -4.580 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.561 -3.053 -3.283 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.037 -3.283 -4.954 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.007 -3.130 -2.649 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.341 -4.631 -3.262 1.00 0.00 H new ATOM 233 N ILE A 16 -0.602 -0.340 -4.518 1.00 0.00 N ATOM 234 CA ILE A 16 -1.688 0.233 -5.306 1.00 0.00 C ATOM 235 C ILE A 16 -1.602 1.754 -5.340 1.00 0.00 C ATOM 236 O ILE A 16 -1.987 2.386 -6.324 1.00 0.00 O ATOM 237 CB ILE A 16 -3.064 -0.179 -4.750 1.00 0.00 C ATOM 238 CG1 ILE A 16 -3.109 -1.688 -4.501 1.00 0.00 C ATOM 239 CG2 ILE A 16 -4.168 0.239 -5.708 1.00 0.00 C ATOM 240 CD1 ILE A 16 -4.231 -2.115 -3.580 1.00 0.00 C ATOM 0 H ILE A 16 -0.776 -0.362 -3.513 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.581 -0.156 -6.318 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.222 0.330 -3.799 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.218 -2.203 -5.456 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.158 -2.006 -4.074 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.135 -0.059 -5.302 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.147 1.321 -5.838 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.015 -0.245 -6.673 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.202 -3.197 -3.448 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.112 -1.628 -2.612 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.188 -1.828 -4.015 1.00 0.00 H new ATOM 252 N ASP A 17 -1.093 2.338 -4.259 1.00 0.00 N ATOM 253 CA ASP A 17 -0.958 3.786 -4.164 1.00 0.00 C ATOM 254 C ASP A 17 0.468 4.221 -4.475 1.00 0.00 C ATOM 255 O ASP A 17 0.939 5.249 -3.990 1.00 0.00 O ATOM 256 CB ASP A 17 -1.350 4.251 -2.767 1.00 0.00 C ATOM 257 CG ASP A 17 -2.093 5.573 -2.781 1.00 0.00 C ATOM 258 OD1 ASP A 17 -1.967 6.314 -3.778 1.00 0.00 O ATOM 259 OD2 ASP A 17 -2.799 5.867 -1.793 1.00 0.00 O ATOM 0 H ASP A 17 -0.767 1.830 -3.437 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.622 4.242 -4.898 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.975 3.492 -2.297 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.453 4.349 -2.155 1.00 0.00 H new ATOM 264 N LEU A 18 1.147 3.426 -5.288 1.00 0.00 N ATOM 265 CA LEU A 18 2.522 3.717 -5.676 1.00 0.00 C ATOM 266 C LEU A 18 2.597 4.985 -6.530 1.00 0.00 C ATOM 267 O LEU A 18 3.277 5.945 -6.164 1.00 0.00 O ATOM 268 CB LEU A 18 3.125 2.525 -6.429 1.00 0.00 C ATOM 269 CG LEU A 18 4.423 2.815 -7.187 1.00 0.00 C ATOM 270 CD1 LEU A 18 5.548 3.134 -6.214 1.00 0.00 C ATOM 271 CD2 LEU A 18 4.799 1.636 -8.071 1.00 0.00 C ATOM 0 H LEU A 18 0.768 2.571 -5.694 1.00 0.00 H new ATOM 0 HA LEU A 18 3.102 3.889 -4.769 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.313 1.723 -5.715 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.385 2.153 -7.138 1.00 0.00 H new ATOM 0 HG LEU A 18 4.263 3.685 -7.824 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.463 3.338 -6.770 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.280 4.010 -5.623 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.708 2.284 -5.551 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.724 1.860 -8.602 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.941 0.749 -7.454 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.002 1.453 -8.792 1.00 0.00 H new ATOM 283 N PRO A 19 1.898 5.012 -7.681 1.00 0.00 N ATOM 284 CA PRO A 19 1.901 6.177 -8.573 1.00 0.00 C ATOM 285 C PRO A 19 1.301 7.415 -7.915 1.00 0.00 C ATOM 286 O PRO A 19 1.938 8.466 -7.849 1.00 0.00 O ATOM 287 CB PRO A 19 1.037 5.733 -9.760 1.00 0.00 C ATOM 288 CG PRO A 19 0.217 4.601 -9.243 1.00 0.00 C ATOM 289 CD PRO A 19 1.058 3.920 -8.204 1.00 0.00 C ATOM 0 HA PRO A 19 2.914 6.464 -8.854 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.405 6.548 -10.114 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.655 5.420 -10.602 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.718 4.961 -8.813 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.046 3.912 -10.045 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.446 3.472 -7.421 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.660 3.120 -8.635 1.00 0.00 H new ATOM 297 N VAL A 20 0.070 7.283 -7.433 1.00 0.00 N ATOM 298 CA VAL A 20 -0.622 8.391 -6.782 1.00 0.00 C ATOM 299 C VAL A 20 -0.950 9.503 -7.776 1.00 0.00 C ATOM 300 O VAL A 20 -1.272 10.624 -7.382 1.00 0.00 O ATOM 301 CB VAL A 20 0.216 8.981 -5.631 1.00 0.00 C ATOM 302 CG1 VAL A 20 -0.613 9.956 -4.810 1.00 0.00 C ATOM 303 CG2 VAL A 20 0.773 7.872 -4.750 1.00 0.00 C ATOM 0 H VAL A 20 -0.470 6.419 -7.481 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.549 7.985 -6.378 1.00 0.00 H new ATOM 0 HB VAL A 20 1.055 9.527 -6.063 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.004 10.362 -4.002 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.957 10.769 -5.449 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.474 9.437 -4.389 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.362 8.309 -3.943 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.050 7.295 -4.327 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.407 7.216 -5.347 1.00 0.00 H new ATOM 313 N LYS A 21 -0.869 9.188 -9.068 1.00 0.00 N ATOM 314 CA LYS A 21 -1.159 10.161 -10.115 1.00 0.00 C ATOM 315 C LYS A 21 -0.899 9.565 -11.494 1.00 0.00 C ATOM 316 O LYS A 21 -0.127 8.616 -11.636 1.00 0.00 O ATOM 317 CB LYS A 21 -0.312 11.423 -9.925 1.00 0.00 C ATOM 318 CG LYS A 21 1.142 11.134 -9.586 1.00 0.00 C ATOM 319 CD LYS A 21 1.829 12.357 -9.000 1.00 0.00 C ATOM 320 CE LYS A 21 3.302 12.091 -8.727 1.00 0.00 C ATOM 321 NZ LYS A 21 3.560 11.830 -7.284 1.00 0.00 N ATOM 0 H LYS A 21 -0.605 8.265 -9.413 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.213 10.429 -10.044 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.352 12.019 -10.837 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.749 12.027 -9.130 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.194 10.310 -8.875 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.670 10.814 -10.484 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.731 13.196 -9.689 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.332 12.646 -8.074 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.632 11.235 -9.316 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.892 12.948 -9.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.575 11.653 -7.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.269 12.657 -6.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.017 10.997 -6.979 1.00 0.00 H new ATOM 335 N ARG A 22 -1.549 10.126 -12.509 1.00 0.00 N ATOM 336 CA ARG A 22 -1.387 9.647 -13.877 1.00 0.00 C ATOM 337 C ARG A 22 -1.640 10.769 -14.879 1.00 0.00 C ATOM 338 O ARG A 22 -0.739 11.175 -15.613 1.00 0.00 O ATOM 339 CB ARG A 22 -2.337 8.478 -14.146 1.00 0.00 C ATOM 340 CG ARG A 22 -1.684 7.323 -14.888 1.00 0.00 C ATOM 341 CD ARG A 22 -0.883 6.439 -13.946 1.00 0.00 C ATOM 342 NE ARG A 22 -0.104 5.434 -14.666 1.00 0.00 N ATOM 343 CZ ARG A 22 -0.618 4.305 -15.150 1.00 0.00 C ATOM 344 NH1 ARG A 22 -1.907 4.035 -14.996 1.00 0.00 N ATOM 345 NH2 ARG A 22 0.162 3.446 -15.792 1.00 0.00 N ATOM 0 H ARG A 22 -2.192 10.912 -12.410 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.360 9.304 -13.998 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.730 8.114 -13.197 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.187 8.837 -14.726 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.451 6.728 -15.384 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.030 7.713 -15.667 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.213 7.058 -13.350 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.560 5.943 -13.251 1.00 0.00 H new ATOM 0 HE ARG A 22 0.891 5.607 -14.806 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.511 4.694 -14.504 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.295 3.168 -15.369 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.154 3.651 -15.914 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.230 2.581 -16.163 1.00 0.00 H new ATOM 359 N ARG A 23 -2.872 11.267 -14.904 1.00 0.00 N ATOM 360 CA ARG A 23 -3.243 12.342 -15.816 1.00 0.00 C ATOM 361 C ARG A 23 -4.558 12.988 -15.390 1.00 0.00 C ATOM 362 O ARG A 23 -4.577 14.125 -14.916 1.00 0.00 O ATOM 363 CB ARG A 23 -3.360 11.807 -17.247 1.00 0.00 C ATOM 364 CG ARG A 23 -2.298 12.353 -18.188 1.00 0.00 C ATOM 365 CD ARG A 23 -2.403 13.863 -18.331 1.00 0.00 C ATOM 366 NE ARG A 23 -3.436 14.252 -19.288 1.00 0.00 N ATOM 367 CZ ARG A 23 -3.976 15.467 -19.343 1.00 0.00 C ATOM 368 NH1 ARG A 23 -3.584 16.414 -18.499 1.00 0.00 N ATOM 369 NH2 ARG A 23 -4.910 15.737 -20.244 1.00 0.00 N ATOM 0 H ARG A 23 -3.630 10.943 -14.303 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.461 13.101 -15.783 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.291 10.719 -17.226 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.345 12.057 -17.640 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.309 12.090 -17.814 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.403 11.886 -19.167 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.624 14.305 -17.359 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.442 14.264 -18.652 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.763 13.551 -19.953 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.865 16.212 -17.804 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.001 17.344 -18.546 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.215 15.013 -20.895 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.324 16.668 -20.286 1.00 0.00 H new ATOM 383 N ALA A 24 -5.654 12.258 -15.561 1.00 0.00 N ATOM 384 CA ALA A 24 -6.972 12.760 -15.193 1.00 0.00 C ATOM 385 C ALA A 24 -7.867 11.636 -14.685 1.00 0.00 C ATOM 386 O ALA A 24 -8.476 11.756 -13.625 1.00 0.00 O ATOM 387 CB ALA A 24 -7.621 13.458 -16.381 1.00 0.00 C ATOM 0 H ALA A 24 -5.656 11.316 -15.952 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.846 13.481 -14.385 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.605 13.828 -16.093 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.997 14.294 -16.697 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.726 12.752 -17.205 1.00 0.00 H new TER 393 ALA A 24