USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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 GLY N :NH3+ -104:sc= 0.106 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.210 -9.706 4.128 1.00 0.00 N ATOM 2 CA GLY A 1 -14.623 -8.490 3.447 1.00 0.00 C ATOM 3 C GLY A 1 -14.211 -8.519 1.974 1.00 0.00 C ATOM 4 O GLY A 1 -13.419 -9.366 1.564 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.036 -10.323 4.268 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.501 -10.203 3.552 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.798 -9.464 5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.704 -8.376 3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.175 -7.625 3.936 1.00 0.00 H new ATOM 8 N LEU A 2 -14.766 -7.583 1.219 1.00 0.00 N ATOM 9 CA LEU A 2 -14.472 -7.495 -0.201 1.00 0.00 C ATOM 10 C LEU A 2 -13.221 -6.638 -0.407 1.00 0.00 C ATOM 11 O LEU A 2 -13.028 -5.639 0.283 1.00 0.00 O ATOM 12 CB LEU A 2 -15.695 -6.993 -0.971 1.00 0.00 C ATOM 13 CG LEU A 2 -16.977 -7.810 -0.801 1.00 0.00 C ATOM 14 CD1 LEU A 2 -18.149 -7.151 -1.532 1.00 0.00 C ATOM 15 CD2 LEU A 2 -16.767 -9.259 -1.247 1.00 0.00 C ATOM 0 H LEU A 2 -15.418 -6.879 1.564 1.00 0.00 H new ATOM 0 HA LEU A 2 -14.252 -8.483 -0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.898 -5.967 -0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.445 -6.963 -2.031 1.00 0.00 H new ATOM 0 HG LEU A 2 -17.229 -7.832 0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -19.048 -7.752 -1.395 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -18.315 -6.153 -1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -17.920 -7.078 -2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -17.694 -9.818 -1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.477 -9.278 -2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.980 -9.714 -0.646 1.00 0.00 H new ATOM 27 N PHE A 3 -12.403 -7.062 -1.360 1.00 0.00 N ATOM 28 CA PHE A 3 -11.147 -6.380 -1.625 1.00 0.00 C ATOM 29 C PHE A 3 -11.388 -4.925 -2.031 1.00 0.00 C ATOM 30 O PHE A 3 -10.634 -4.035 -1.641 1.00 0.00 O ATOM 31 CB PHE A 3 -10.476 -7.117 -2.785 1.00 0.00 C ATOM 32 CG PHE A 3 -9.131 -6.520 -3.206 1.00 0.00 C ATOM 33 CD1 PHE A 3 -8.055 -6.619 -2.379 1.00 0.00 C ATOM 34 CD2 PHE A 3 -9.011 -5.892 -4.405 1.00 0.00 C ATOM 35 CE1 PHE A 3 -6.807 -6.066 -2.769 1.00 0.00 C ATOM 36 CE2 PHE A 3 -7.763 -5.337 -4.796 1.00 0.00 C ATOM 37 CZ PHE A 3 -6.688 -5.437 -3.970 1.00 0.00 C ATOM 0 H PHE A 3 -12.585 -7.868 -1.957 1.00 0.00 H new ATOM 0 HA PHE A 3 -10.526 -6.380 -0.729 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.327 -8.159 -2.502 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -11.149 -7.112 -3.643 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.150 -7.118 -1.426 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.865 -5.815 -5.061 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.953 -6.144 -2.113 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.668 -4.836 -5.748 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.738 -5.017 -4.267 1.00 0.00 H new ATOM 47 N GLY A 4 -12.443 -4.728 -2.810 1.00 0.00 N ATOM 48 CA GLY A 4 -12.787 -3.396 -3.279 1.00 0.00 C ATOM 49 C GLY A 4 -13.058 -2.454 -2.105 1.00 0.00 C ATOM 50 O GLY A 4 -12.545 -1.336 -2.071 1.00 0.00 O ATOM 0 H GLY A 4 -13.070 -5.468 -3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.974 -3.000 -3.888 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.668 -3.448 -3.919 1.00 0.00 H new ATOM 54 N LYS A 5 -13.861 -2.940 -1.171 1.00 0.00 N ATOM 55 CA LYS A 5 -14.268 -2.127 -0.037 1.00 0.00 C ATOM 56 C LYS A 5 -13.058 -1.881 0.868 1.00 0.00 C ATOM 57 O LYS A 5 -12.780 -0.743 1.243 1.00 0.00 O ATOM 58 CB LYS A 5 -15.454 -2.768 0.684 1.00 0.00 C ATOM 59 CG LYS A 5 -16.714 -2.721 -0.183 1.00 0.00 C ATOM 60 CD LYS A 5 -17.902 -3.362 0.538 1.00 0.00 C ATOM 61 CE LYS A 5 -19.189 -3.198 -0.272 1.00 0.00 C ATOM 62 NZ LYS A 5 -20.346 -3.734 0.479 1.00 0.00 N ATOM 0 H LYS A 5 -14.241 -3.887 -1.176 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.619 -1.152 -0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -15.217 -3.803 0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.636 -2.249 1.625 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.950 -1.686 -0.431 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.532 -3.241 -1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.704 -4.421 0.702 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -18.025 -2.905 1.520 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -19.351 -2.144 -0.498 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -19.094 -3.718 -1.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -21.211 -3.615 -0.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -20.196 -4.745 0.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -20.445 -3.220 1.378 1.00 0.00 H new ATOM 76 N LEU A 6 -12.372 -2.967 1.193 1.00 0.00 N ATOM 77 CA LEU A 6 -11.146 -2.874 1.968 1.00 0.00 C ATOM 78 C LEU A 6 -10.275 -1.749 1.402 1.00 0.00 C ATOM 79 O LEU A 6 -9.847 -0.862 2.138 1.00 0.00 O ATOM 80 CB LEU A 6 -10.441 -4.230 2.020 1.00 0.00 C ATOM 81 CG LEU A 6 -11.048 -5.265 2.969 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.630 -6.683 2.573 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.697 -4.949 4.424 1.00 0.00 C ATOM 0 H LEU A 6 -12.642 -3.916 0.934 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.368 -2.617 3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.430 -4.650 1.014 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.403 -4.067 2.308 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.133 -5.213 2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.075 -7.400 3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.973 -6.894 1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.544 -6.767 2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.141 -5.700 5.077 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.614 -4.956 4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.085 -3.965 4.687 1.00 0.00 H new ATOM 95 N ILE A 7 -10.040 -1.824 0.100 1.00 0.00 N ATOM 96 CA ILE A 7 -9.088 -0.933 -0.540 1.00 0.00 C ATOM 97 C ILE A 7 -9.591 0.508 -0.433 1.00 0.00 C ATOM 98 O ILE A 7 -8.843 1.402 -0.041 1.00 0.00 O ATOM 99 CB ILE A 7 -8.817 -1.383 -1.978 1.00 0.00 C ATOM 100 CG1 ILE A 7 -7.917 -2.620 -2.004 1.00 0.00 C ATOM 101 CG2 ILE A 7 -8.239 -0.237 -2.811 1.00 0.00 C ATOM 102 CD1 ILE A 7 -6.446 -2.232 -1.842 1.00 0.00 C ATOM 0 H ILE A 7 -10.492 -2.488 -0.528 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.126 -0.974 -0.029 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.767 -1.665 -2.433 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -8.207 -3.302 -1.205 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.054 -3.154 -2.944 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -8.056 -0.583 -3.828 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.947 0.591 -2.832 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.302 0.098 -2.367 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.828 -3.130 -1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.153 -1.570 -2.656 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.308 -1.720 -0.890 1.00 0.00 H new ATOM 114 N LYS A 8 -10.856 0.687 -0.784 1.00 0.00 N ATOM 115 CA LYS A 8 -11.505 1.976 -0.615 1.00 0.00 C ATOM 116 C LYS A 8 -11.177 2.528 0.774 1.00 0.00 C ATOM 117 O LYS A 8 -10.779 3.685 0.909 1.00 0.00 O ATOM 118 CB LYS A 8 -13.005 1.862 -0.893 1.00 0.00 C ATOM 119 CG LYS A 8 -13.277 1.742 -2.393 1.00 0.00 C ATOM 120 CD LYS A 8 -13.349 3.122 -3.050 1.00 0.00 C ATOM 121 CE LYS A 8 -13.636 3.002 -4.548 1.00 0.00 C ATOM 122 NZ LYS A 8 -13.689 4.342 -5.174 1.00 0.00 N ATOM 0 H LYS A 8 -11.449 -0.040 -1.185 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.124 2.693 -1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.409 0.992 -0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.520 2.737 -0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.490 1.152 -2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.214 1.209 -2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.129 3.715 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.408 3.651 -2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.862 2.401 -5.026 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.582 2.484 -4.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.885 4.243 -6.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.443 4.903 -4.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.776 4.823 -5.042 1.00 0.00 H new ATOM 136 N LYS A 9 -11.357 1.675 1.773 1.00 0.00 N ATOM 137 CA LYS A 9 -11.278 2.115 3.156 1.00 0.00 C ATOM 138 C LYS A 9 -9.835 2.505 3.480 1.00 0.00 C ATOM 139 O LYS A 9 -9.597 3.482 4.188 1.00 0.00 O ATOM 140 CB LYS A 9 -11.853 1.048 4.089 1.00 0.00 C ATOM 141 CG LYS A 9 -13.372 0.953 3.943 1.00 0.00 C ATOM 142 CD LYS A 9 -14.073 2.019 4.786 1.00 0.00 C ATOM 143 CE LYS A 9 -15.594 1.884 4.689 1.00 0.00 C ATOM 144 NZ LYS A 9 -16.261 2.947 5.473 1.00 0.00 N ATOM 0 H LYS A 9 -11.557 0.682 1.652 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.890 3.004 3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.401 0.082 3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.598 1.287 5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.648 1.074 2.895 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.709 -0.037 4.250 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.762 1.927 5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.770 3.011 4.449 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.904 1.945 3.646 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.902 0.905 5.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -17.293 2.840 5.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.979 2.871 6.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.981 3.878 5.104 1.00 0.00 H new ATOM 158 N PHE A 10 -8.909 1.720 2.949 1.00 0.00 N ATOM 159 CA PHE A 10 -7.495 1.973 3.172 1.00 0.00 C ATOM 160 C PHE A 10 -7.029 3.205 2.395 1.00 0.00 C ATOM 161 O PHE A 10 -6.068 3.865 2.789 1.00 0.00 O ATOM 162 CB PHE A 10 -6.736 0.745 2.663 1.00 0.00 C ATOM 163 CG PHE A 10 -6.776 -0.450 3.617 1.00 0.00 C ATOM 164 CD1 PHE A 10 -6.428 -0.290 4.922 1.00 0.00 C ATOM 165 CD2 PHE A 10 -7.157 -1.672 3.160 1.00 0.00 C ATOM 166 CE1 PHE A 10 -6.464 -1.400 5.807 1.00 0.00 C ATOM 167 CE2 PHE A 10 -7.193 -2.782 4.044 1.00 0.00 C ATOM 168 CZ PHE A 10 -6.846 -2.623 5.350 1.00 0.00 C ATOM 0 H PHE A 10 -9.110 0.908 2.365 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.312 2.155 4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.154 0.444 1.702 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.696 1.021 2.486 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.124 0.681 5.285 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.433 -1.799 2.123 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.188 -1.273 6.843 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.496 -3.753 3.680 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.874 -3.467 6.023 1.00 0.00 H new ATOM 178 N GLY A 11 -7.730 3.479 1.305 1.00 0.00 N ATOM 179 CA GLY A 11 -7.393 4.614 0.463 1.00 0.00 C ATOM 180 C GLY A 11 -6.231 4.275 -0.473 1.00 0.00 C ATOM 181 O GLY A 11 -6.418 4.157 -1.683 1.00 0.00 O ATOM 0 H GLY A 11 -8.531 2.934 0.985 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.264 4.908 -0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.126 5.467 1.086 1.00 0.00 H new ATOM 185 N ARG A 12 -5.057 4.128 0.123 1.00 0.00 N ATOM 186 CA ARG A 12 -3.897 3.656 -0.616 1.00 0.00 C ATOM 187 C ARG A 12 -2.796 3.215 0.350 1.00 0.00 C ATOM 188 O ARG A 12 -1.611 3.342 0.046 1.00 0.00 O ATOM 189 CB ARG A 12 -3.350 4.748 -1.538 1.00 0.00 C ATOM 190 CG ARG A 12 -2.590 4.140 -2.718 1.00 0.00 C ATOM 191 CD ARG A 12 -2.075 5.231 -3.659 1.00 0.00 C ATOM 192 NE ARG A 12 -3.208 5.855 -4.378 1.00 0.00 N ATOM 193 CZ ARG A 12 -3.098 6.944 -5.152 1.00 0.00 C ATOM 194 NH1 ARG A 12 -1.893 7.479 -5.389 1.00 0.00 N ATOM 195 NH2 ARG A 12 -4.194 7.500 -5.687 1.00 0.00 N ATOM 0 H ARG A 12 -4.883 4.327 1.108 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.213 2.808 -1.224 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.171 5.362 -1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.688 5.406 -0.975 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.753 3.548 -2.349 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.244 3.461 -3.266 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.533 5.987 -3.091 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.371 4.804 -4.373 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.130 5.430 -4.278 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.059 7.058 -4.980 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.810 8.308 -5.978 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.112 7.095 -5.505 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.110 8.329 -6.276 1.00 0.00 H new ATOM 209 N LYS A 13 -3.227 2.705 1.495 1.00 0.00 N ATOM 210 CA LYS A 13 -2.293 2.254 2.511 1.00 0.00 C ATOM 211 C LYS A 13 -1.685 0.916 2.083 1.00 0.00 C ATOM 212 O LYS A 13 -0.466 0.753 2.090 1.00 0.00 O ATOM 213 CB LYS A 13 -2.972 2.209 3.882 1.00 0.00 C ATOM 214 CG LYS A 13 -3.291 3.620 4.381 1.00 0.00 C ATOM 215 CD LYS A 13 -2.098 4.221 5.125 1.00 0.00 C ATOM 216 CE LYS A 13 -2.416 5.634 5.619 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.250 6.209 6.327 1.00 0.00 N ATOM 0 H LYS A 13 -4.211 2.595 1.741 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.470 2.962 2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.890 1.625 3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.323 1.704 4.597 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.556 4.257 3.537 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.158 3.589 5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.835 3.586 5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.230 4.249 4.466 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.686 6.269 4.775 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.277 5.607 6.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.482 7.168 6.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.010 5.611 7.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.437 6.252 5.679 1.00 0.00 H new ATOM 231 N ALA A 14 -2.563 -0.007 1.719 1.00 0.00 N ATOM 232 CA ALA A 14 -2.137 -1.356 1.388 1.00 0.00 C ATOM 233 C ALA A 14 -1.275 -1.317 0.124 1.00 0.00 C ATOM 234 O ALA A 14 -0.297 -2.054 0.013 1.00 0.00 O ATOM 235 CB ALA A 14 -3.366 -2.254 1.228 1.00 0.00 C ATOM 0 H ALA A 14 -3.568 0.153 1.646 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.529 -1.775 2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.047 -3.266 0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.929 -2.270 2.161 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.998 -1.866 0.429 1.00 0.00 H new ATOM 241 N ILE A 15 -1.670 -0.450 -0.797 1.00 0.00 N ATOM 242 CA ILE A 15 -0.983 -0.350 -2.074 1.00 0.00 C ATOM 243 C ILE A 15 0.396 0.278 -1.858 1.00 0.00 C ATOM 244 O ILE A 15 1.392 -0.205 -2.393 1.00 0.00 O ATOM 245 CB ILE A 15 -1.848 0.399 -3.090 1.00 0.00 C ATOM 246 CG1 ILE A 15 -3.089 -0.416 -3.459 1.00 0.00 C ATOM 247 CG2 ILE A 15 -1.030 0.788 -4.323 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.235 0.499 -3.897 1.00 0.00 C ATOM 0 H ILE A 15 -2.457 0.189 -0.685 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.820 -1.341 -2.498 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.196 1.323 -2.629 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.846 -1.111 -4.263 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.403 -1.014 -2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.668 1.319 -5.030 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.204 1.433 -4.023 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.634 -0.111 -4.796 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.105 -0.105 -4.154 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.491 1.177 -3.083 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.926 1.078 -4.767 1.00 0.00 H new ATOM 260 N SER A 16 0.408 1.346 -1.073 1.00 0.00 N ATOM 261 CA SER A 16 1.646 2.048 -0.784 1.00 0.00 C ATOM 262 C SER A 16 2.626 1.112 -0.074 1.00 0.00 C ATOM 263 O SER A 16 3.815 1.100 -0.387 1.00 0.00 O ATOM 264 CB SER A 16 1.388 3.292 0.069 1.00 0.00 C ATOM 265 OG SER A 16 2.598 3.956 0.425 1.00 0.00 O ATOM 0 H SER A 16 -0.420 1.742 -0.629 1.00 0.00 H new ATOM 0 HA SER A 16 2.083 2.372 -1.729 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.745 3.980 -0.479 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.852 3.006 0.974 1.00 0.00 H new ATOM 0 HG SER A 16 2.391 4.745 0.968 1.00 0.00 H new ATOM 271 N TYR A 17 2.090 0.349 0.867 1.00 0.00 N ATOM 272 CA TYR A 17 2.906 -0.570 1.642 1.00 0.00 C ATOM 273 C TYR A 17 3.445 -1.700 0.761 1.00 0.00 C ATOM 274 O TYR A 17 4.564 -2.168 0.962 1.00 0.00 O ATOM 275 CB TYR A 17 1.981 -1.164 2.705 1.00 0.00 C ATOM 276 CG TYR A 17 2.642 -2.230 3.580 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.372 -1.858 4.689 1.00 0.00 C ATOM 278 CD2 TYR A 17 2.508 -3.567 3.259 1.00 0.00 C ATOM 279 CE1 TYR A 17 3.995 -2.862 5.513 1.00 0.00 C ATOM 280 CE2 TYR A 17 3.130 -4.571 4.082 1.00 0.00 C ATOM 281 CZ TYR A 17 3.843 -4.168 5.169 1.00 0.00 C ATOM 282 OH TYR A 17 4.430 -5.117 5.947 1.00 0.00 O ATOM 0 H TYR A 17 1.099 0.348 1.110 1.00 0.00 H new ATOM 0 HA TYR A 17 3.761 -0.051 2.076 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.615 -0.360 3.344 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.112 -1.600 2.213 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.477 -0.813 4.940 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.936 -3.859 2.390 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.570 -2.583 6.384 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.033 -5.620 3.842 1.00 0.00 H new ATOM 0 HH TYR A 17 4.236 -6.005 5.582 1.00 0.00 H new ATOM 292 N ALA A 18 2.621 -2.105 -0.194 1.00 0.00 N ATOM 293 CA ALA A 18 2.999 -3.173 -1.104 1.00 0.00 C ATOM 294 C ALA A 18 4.149 -2.698 -1.993 1.00 0.00 C ATOM 295 O ALA A 18 5.126 -3.419 -2.189 1.00 0.00 O ATOM 296 CB ALA A 18 1.777 -3.609 -1.915 1.00 0.00 C ATOM 0 H ALA A 18 1.694 -1.713 -0.357 1.00 0.00 H new ATOM 0 HA ALA A 18 3.350 -4.043 -0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.060 -4.410 -2.598 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.000 -3.966 -1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.399 -2.762 -2.487 1.00 0.00 H new ATOM 302 N VAL A 19 3.995 -1.485 -2.506 1.00 0.00 N ATOM 303 CA VAL A 19 4.981 -0.929 -3.417 1.00 0.00 C ATOM 304 C VAL A 19 6.268 -0.627 -2.645 1.00 0.00 C ATOM 305 O VAL A 19 7.367 -0.843 -3.155 1.00 0.00 O ATOM 306 CB VAL A 19 4.405 0.302 -4.123 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.505 1.084 -4.843 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.290 -0.096 -5.091 1.00 0.00 C ATOM 0 H VAL A 19 3.203 -0.873 -2.308 1.00 0.00 H new ATOM 0 HA VAL A 19 5.230 -1.649 -4.197 1.00 0.00 H new ATOM 0 HB VAL A 19 3.973 0.955 -3.364 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.070 1.953 -5.336 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.251 1.413 -4.119 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.979 0.444 -5.587 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.897 0.796 -5.580 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.687 -0.777 -5.843 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.490 -0.590 -4.541 1.00 0.00 H new ATOM 318 N LYS A 20 6.089 -0.133 -1.429 1.00 0.00 N ATOM 319 CA LYS A 20 7.220 0.276 -0.613 1.00 0.00 C ATOM 320 C LYS A 20 8.068 -0.952 -0.274 1.00 0.00 C ATOM 321 O LYS A 20 9.292 -0.915 -0.384 1.00 0.00 O ATOM 322 CB LYS A 20 6.743 1.052 0.615 1.00 0.00 C ATOM 323 CG LYS A 20 7.927 1.528 1.458 1.00 0.00 C ATOM 324 CD LYS A 20 8.669 2.673 0.764 1.00 0.00 C ATOM 325 CE LYS A 20 9.650 3.351 1.723 1.00 0.00 C ATOM 326 NZ LYS A 20 10.301 4.506 1.066 1.00 0.00 N ATOM 0 H LYS A 20 5.178 -0.007 -0.989 1.00 0.00 H new ATOM 0 HA LYS A 20 7.860 0.964 -1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.149 1.910 0.299 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.093 0.419 1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.573 1.858 2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.612 0.698 1.631 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.208 2.290 -0.102 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.951 3.405 0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.123 3.683 2.617 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.406 2.635 2.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.964 4.955 1.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.820 4.180 0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.577 5.196 0.780 1.00 0.00 H new ATOM 340 N LYS A 21 7.382 -2.011 0.133 1.00 0.00 N ATOM 341 CA LYS A 21 8.060 -3.228 0.548 1.00 0.00 C ATOM 342 C LYS A 21 8.712 -3.884 -0.671 1.00 0.00 C ATOM 343 O LYS A 21 9.714 -4.584 -0.541 1.00 0.00 O ATOM 344 CB LYS A 21 7.097 -4.147 1.300 1.00 0.00 C ATOM 345 CG LYS A 21 6.808 -3.609 2.702 1.00 0.00 C ATOM 346 CD LYS A 21 7.895 -4.040 3.690 1.00 0.00 C ATOM 347 CE LYS A 21 7.676 -3.398 5.060 1.00 0.00 C ATOM 348 NZ LYS A 21 8.772 -3.763 5.985 1.00 0.00 N ATOM 0 H LYS A 21 6.364 -2.051 0.184 1.00 0.00 H new ATOM 0 HA LYS A 21 8.860 -2.998 1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.165 -4.238 0.742 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.524 -5.147 1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.749 -2.521 2.673 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.838 -3.972 3.042 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.892 -5.126 3.789 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.875 -3.757 3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.626 -2.314 4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.721 -3.724 5.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.607 -3.319 6.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.802 -4.796 6.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.678 -3.431 5.598 1.00 0.00 H new ATOM 362 N ALA A 22 8.117 -3.633 -1.828 1.00 0.00 N ATOM 363 CA ALA A 22 8.581 -4.251 -3.058 1.00 0.00 C ATOM 364 C ALA A 22 9.544 -3.300 -3.770 1.00 0.00 C ATOM 365 O ALA A 22 9.994 -3.582 -4.880 1.00 0.00 O ATOM 366 CB ALA A 22 7.379 -4.623 -3.928 1.00 0.00 C ATOM 0 H ALA A 22 7.317 -3.010 -1.939 1.00 0.00 H new ATOM 0 HA ALA A 22 9.125 -5.171 -2.843 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.727 -5.087 -4.851 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.742 -5.323 -3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.810 -3.724 -4.166 1.00 0.00 H new ATOM 372 N ARG A 23 9.833 -2.192 -3.103 1.00 0.00 N ATOM 373 CA ARG A 23 10.756 -1.210 -3.646 1.00 0.00 C ATOM 374 C ARG A 23 11.183 -0.223 -2.557 1.00 0.00 C ATOM 375 O ARG A 23 10.632 0.872 -2.457 1.00 0.00 O ATOM 376 CB ARG A 23 10.121 -0.438 -4.804 1.00 0.00 C ATOM 377 CG ARG A 23 11.170 0.382 -5.558 1.00 0.00 C ATOM 378 CD ARG A 23 10.537 1.139 -6.727 1.00 0.00 C ATOM 379 NE ARG A 23 10.168 0.192 -7.802 1.00 0.00 N ATOM 380 CZ ARG A 23 9.547 0.547 -8.936 1.00 0.00 C ATOM 381 NH1 ARG A 23 9.284 1.839 -9.179 1.00 0.00 N ATOM 382 NH2 ARG A 23 9.192 -0.388 -9.827 1.00 0.00 N ATOM 0 H ARG A 23 9.444 -1.953 -2.191 1.00 0.00 H new ATOM 0 HA ARG A 23 11.629 -1.746 -4.018 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.638 -1.135 -5.489 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.343 0.223 -4.422 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.644 1.088 -4.876 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.955 -0.277 -5.929 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.653 1.678 -6.386 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.235 1.883 -7.110 1.00 0.00 H new ATOM 0 HE ARG A 23 10.401 -0.793 -7.672 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.556 2.551 -8.501 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.812 2.110 -10.041 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.394 -1.371 -9.643 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.720 -0.117 -10.690 1.00 0.00 H new ATOM 396 N GLY A 24 12.160 -0.647 -1.769 1.00 0.00 N ATOM 397 CA GLY A 24 12.649 0.175 -0.675 1.00 0.00 C ATOM 398 C GLY A 24 13.686 -0.581 0.158 1.00 0.00 C ATOM 399 O GLY A 24 13.452 -0.876 1.329 1.00 0.00 O ATOM 0 H GLY A 24 12.626 -1.549 -1.866 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.092 1.089 -1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.815 0.475 -0.040 1.00 0.00 H new ATOM 403 N LYS A 25 14.810 -0.874 -0.479 1.00 0.00 N ATOM 404 CA LYS A 25 15.893 -1.568 0.195 1.00 0.00 C ATOM 405 C LYS A 25 16.615 -0.594 1.128 1.00 0.00 C ATOM 406 O LYS A 25 16.870 -0.912 2.289 1.00 0.00 O ATOM 407 CB LYS A 25 16.815 -2.242 -0.823 1.00 0.00 C ATOM 408 CG LYS A 25 16.102 -3.399 -1.526 1.00 0.00 C ATOM 409 CD LYS A 25 16.869 -3.837 -2.776 1.00 0.00 C ATOM 410 CE LYS A 25 18.240 -4.407 -2.406 1.00 0.00 C ATOM 411 NZ LYS A 25 18.858 -5.069 -3.577 1.00 0.00 N ATOM 0 H LYS A 25 14.994 -0.643 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 25 15.500 -2.373 0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.144 -1.511 -1.561 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.709 -2.612 -0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.005 -4.241 -0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 25 15.092 -3.095 -1.802 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.293 -4.588 -3.316 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.993 -2.987 -3.447 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.889 -3.607 -2.048 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.135 -5.122 -1.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.788 -5.451 -3.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.245 -5.845 -3.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.976 -4.377 -4.345 1.00 0.00 H new ATOM 425 N HIS A 26 16.927 0.575 0.585 1.00 0.00 N ATOM 426 CA HIS A 26 17.664 1.576 1.336 1.00 0.00 C ATOM 427 C HIS A 26 16.695 2.637 1.864 1.00 0.00 C ATOM 428 O HIS A 26 15.878 3.127 1.122 1.00 0.00 O ATOM 429 CB HIS A 26 18.789 2.171 0.488 1.00 0.00 C ATOM 430 CG HIS A 26 19.781 1.151 -0.019 1.00 0.00 C ATOM 431 ND1 HIS A 26 20.971 0.874 0.630 1.00 0.00 N ATOM 432 CD2 HIS A 26 19.745 0.346 -1.119 1.00 0.00 C ATOM 433 CE1 HIS A 26 21.615 -0.057 -0.058 1.00 0.00 C ATOM 434 NE2 HIS A 26 20.854 -0.383 -1.142 1.00 0.00 N ATOM 435 OXT HIS A 26 16.851 2.922 3.115 1.00 0.00 O ATOM 0 H HIS A 26 16.682 0.850 -0.366 1.00 0.00 H new ATOM 0 HA HIS A 26 18.144 1.110 2.197 1.00 0.00 H new ATOM 0 HB2 HIS A 26 18.352 2.692 -0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 26 19.320 2.917 1.079 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.949 0.308 -1.848 1.00 0.00 H new ATOM 0 HE1 HIS A 26 22.575 -0.483 0.195 1.00 0.00 H new ATOM 0 HE2 HIS A 26 21.097 -1.073 -1.853 1.00 0.00 H new TER 444 HIS A 26