USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 LYS NZ :NH3+ -174:sc= 0.0451 (180deg=0) USER MOD Set 1.2: A 13 SER OG : rot -160:sc= 0.0427 USER MOD Single : A 1 LYS N :NH3+ -169:sc= -0.033 (180deg=-0.185) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0666) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.00077) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.443 4.343 2.366 1.00 0.00 N ATOM 2 CA LYS A 1 9.262 5.092 1.369 1.00 0.00 C ATOM 3 C LYS A 1 10.473 4.255 0.948 1.00 0.00 C ATOM 4 O LYS A 1 11.008 4.420 -0.131 1.00 0.00 O ATOM 5 CB LYS A 1 9.712 6.357 2.099 1.00 0.00 C ATOM 6 CG LYS A 1 9.061 7.581 1.454 1.00 0.00 C ATOM 7 CD LYS A 1 9.879 8.827 1.795 1.00 0.00 C ATOM 8 CE LYS A 1 9.036 9.778 2.648 1.00 0.00 C ATOM 9 NZ LYS A 1 9.815 11.046 2.685 1.00 0.00 N ATOM 0 H1 LYS A 1 7.535 4.830 2.506 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.269 3.379 2.018 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.954 4.297 3.271 1.00 0.00 H new ATOM 0 HA LYS A 1 8.703 5.322 0.462 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.437 6.299 3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.798 6.446 2.058 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.008 7.452 0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.038 7.694 1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.783 8.544 2.334 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.196 9.328 0.880 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.049 9.932 2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.882 9.379 3.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.303 11.752 3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.747 10.869 3.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.940 11.405 1.717 1.00 0.00 H new ATOM 25 N TRP A 2 10.910 3.360 1.790 1.00 0.00 N ATOM 26 CA TRP A 2 12.085 2.514 1.433 1.00 0.00 C ATOM 27 C TRP A 2 11.617 1.141 0.947 1.00 0.00 C ATOM 28 O TRP A 2 12.411 0.269 0.658 1.00 0.00 O ATOM 29 CB TRP A 2 12.891 2.376 2.725 1.00 0.00 C ATOM 30 CG TRP A 2 14.261 1.876 2.398 1.00 0.00 C ATOM 31 CD1 TRP A 2 14.581 0.583 2.170 1.00 0.00 C ATOM 32 CD2 TRP A 2 15.497 2.633 2.256 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.933 0.498 1.894 1.00 0.00 N ATOM 34 CE2 TRP A 2 16.542 1.733 1.936 1.00 0.00 C ATOM 35 CE3 TRP A 2 15.811 3.999 2.374 1.00 0.00 C ATOM 36 CZ2 TRP A 2 17.850 2.175 1.737 1.00 0.00 C ATOM 37 CZ3 TRP A 2 17.127 4.446 2.175 1.00 0.00 C ATOM 38 CH2 TRP A 2 18.144 3.536 1.858 1.00 0.00 C ATOM 0 H TRP A 2 10.506 3.177 2.708 1.00 0.00 H new ATOM 0 HA TRP A 2 12.678 2.954 0.631 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.954 3.338 3.233 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.393 1.687 3.407 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.893 -0.249 2.199 1.00 0.00 H new ATOM 0 HE1 TRP A 2 16.420 -0.373 1.685 1.00 0.00 H new ATOM 0 HE3 TRP A 2 15.035 4.709 2.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 18.630 1.470 1.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 17.357 5.497 2.267 1.00 0.00 H new ATOM 0 HH2 TRP A 2 19.155 3.886 1.707 1.00 0.00 H new ATOM 49 N LYS A 3 10.331 0.943 0.858 1.00 0.00 N ATOM 50 CA LYS A 3 9.813 -0.374 0.390 1.00 0.00 C ATOM 51 C LYS A 3 8.506 -0.182 -0.377 1.00 0.00 C ATOM 52 O LYS A 3 7.652 0.589 0.015 1.00 0.00 O ATOM 53 CB LYS A 3 9.572 -1.180 1.666 1.00 0.00 C ATOM 54 CG LYS A 3 10.574 -2.333 1.741 1.00 0.00 C ATOM 55 CD LYS A 3 9.826 -3.666 1.683 1.00 0.00 C ATOM 56 CE LYS A 3 10.719 -4.724 1.026 1.00 0.00 C ATOM 57 NZ LYS A 3 9.788 -5.812 0.608 1.00 0.00 N ATOM 0 H LYS A 3 9.617 1.634 1.088 1.00 0.00 H new ATOM 0 HA LYS A 3 10.507 -0.876 -0.284 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.676 -0.537 2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.554 -1.569 1.676 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.283 -2.266 0.916 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.151 -2.268 2.664 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.547 -3.983 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.902 -3.552 1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.254 -4.312 0.170 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.470 -5.094 1.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.328 -6.574 0.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.298 -6.190 1.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.088 -5.432 -0.061 1.00 0.00 H new ATOM 71 N LEU A 4 8.344 -0.876 -1.468 1.00 0.00 N ATOM 72 CA LEU A 4 7.088 -0.734 -2.260 1.00 0.00 C ATOM 73 C LEU A 4 5.927 -1.415 -1.534 1.00 0.00 C ATOM 74 O LEU A 4 4.787 -1.332 -1.948 1.00 0.00 O ATOM 75 CB LEU A 4 7.375 -1.431 -3.584 1.00 0.00 C ATOM 76 CG LEU A 4 7.898 -2.828 -3.287 1.00 0.00 C ATOM 77 CD1 LEU A 4 7.092 -3.859 -4.078 1.00 0.00 C ATOM 78 CD2 LEU A 4 9.373 -2.915 -3.680 1.00 0.00 C ATOM 0 H LEU A 4 9.025 -1.535 -1.846 1.00 0.00 H new ATOM 0 HA LEU A 4 6.805 0.309 -2.403 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.469 -1.485 -4.188 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.108 -0.866 -4.159 1.00 0.00 H new ATOM 0 HG LEU A 4 7.795 -3.034 -2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.469 -4.859 -3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.042 -3.798 -3.791 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.189 -3.656 -5.145 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.748 -3.916 -3.467 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.479 -2.707 -4.745 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.945 -2.184 -3.109 1.00 0.00 H new ATOM 90 N PHE A 5 6.208 -2.083 -0.448 1.00 0.00 N ATOM 91 CA PHE A 5 5.118 -2.763 0.311 1.00 0.00 C ATOM 92 C PHE A 5 4.204 -1.720 0.950 1.00 0.00 C ATOM 93 O PHE A 5 3.154 -2.033 1.475 1.00 0.00 O ATOM 94 CB PHE A 5 5.822 -3.591 1.387 1.00 0.00 C ATOM 95 CG PHE A 5 4.786 -4.280 2.245 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.190 -3.595 3.310 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.425 -5.606 1.975 1.00 0.00 C ATOM 98 CE1 PHE A 5 3.230 -4.235 4.104 1.00 0.00 C ATOM 99 CE2 PHE A 5 3.465 -6.245 2.769 1.00 0.00 C ATOM 100 CZ PHE A 5 2.868 -5.560 3.835 1.00 0.00 C ATOM 0 H PHE A 5 7.143 -2.188 -0.054 1.00 0.00 H new ATOM 0 HA PHE A 5 4.498 -3.388 -0.331 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.476 -4.329 0.924 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.452 -2.949 2.003 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.470 -2.573 3.520 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.887 -6.135 1.155 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.769 -3.706 4.925 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.185 -7.267 2.559 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.129 -6.054 4.449 1.00 0.00 H new ATOM 110 N LYS A 6 4.595 -0.479 0.901 1.00 0.00 N ATOM 111 CA LYS A 6 3.751 0.596 1.490 1.00 0.00 C ATOM 112 C LYS A 6 2.570 0.874 0.567 1.00 0.00 C ATOM 113 O LYS A 6 1.592 1.485 0.948 1.00 0.00 O ATOM 114 CB LYS A 6 4.666 1.818 1.570 1.00 0.00 C ATOM 115 CG LYS A 6 5.033 2.263 0.153 1.00 0.00 C ATOM 116 CD LYS A 6 5.661 3.657 0.195 1.00 0.00 C ATOM 117 CE LYS A 6 4.766 4.641 -0.565 1.00 0.00 C ATOM 118 NZ LYS A 6 3.594 4.874 0.327 1.00 0.00 N ATOM 0 H LYS A 6 5.466 -0.161 0.477 1.00 0.00 H new ATOM 0 HA LYS A 6 3.348 0.329 2.467 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.166 2.628 2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.567 1.577 2.133 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.730 1.553 -0.292 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.143 2.274 -0.477 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.783 3.982 1.228 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.655 3.634 -0.251 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.293 5.572 -0.774 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.454 4.229 -1.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.025 5.660 -0.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.012 4.013 0.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.927 5.111 1.283 1.00 0.00 H new ATOM 132 N LYS A 7 2.664 0.421 -0.647 1.00 0.00 N ATOM 133 CA LYS A 7 1.561 0.642 -1.622 1.00 0.00 C ATOM 134 C LYS A 7 0.611 -0.552 -1.609 1.00 0.00 C ATOM 135 O LYS A 7 -0.507 -0.477 -2.075 1.00 0.00 O ATOM 136 CB LYS A 7 2.254 0.757 -2.978 1.00 0.00 C ATOM 137 CG LYS A 7 1.830 2.055 -3.666 1.00 0.00 C ATOM 138 CD LYS A 7 1.629 1.792 -5.160 1.00 0.00 C ATOM 139 CE LYS A 7 2.881 1.123 -5.734 1.00 0.00 C ATOM 140 NZ LYS A 7 2.518 0.771 -7.135 1.00 0.00 N ATOM 0 H LYS A 7 3.463 -0.098 -1.011 1.00 0.00 H new ATOM 0 HA LYS A 7 0.969 1.527 -1.390 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.336 0.741 -2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.996 -0.098 -3.603 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.907 2.430 -3.224 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.589 2.823 -3.519 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.759 1.153 -5.314 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.433 2.729 -5.682 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.738 1.796 -5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.153 0.236 -5.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.326 0.307 -7.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.704 0.124 -7.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.270 1.636 -7.657 1.00 0.00 H new ATOM 154 N ILE A 8 1.054 -1.651 -1.074 1.00 0.00 N ATOM 155 CA ILE A 8 0.181 -2.855 -1.023 1.00 0.00 C ATOM 156 C ILE A 8 -0.865 -2.676 0.058 1.00 0.00 C ATOM 157 O ILE A 8 -1.979 -3.147 -0.047 1.00 0.00 O ATOM 158 CB ILE A 8 1.112 -4.022 -0.693 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.945 -4.373 -1.927 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.282 -5.237 -0.270 1.00 0.00 C ATOM 161 CD1 ILE A 8 3.085 -5.307 -1.522 1.00 0.00 C ATOM 0 H ILE A 8 1.983 -1.769 -0.669 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.348 -3.027 -1.960 1.00 0.00 H new ATOM 0 HB ILE A 8 1.776 -3.738 0.124 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.317 -4.852 -2.679 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.347 -3.466 -2.378 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.947 -6.068 -0.035 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.309 -4.985 0.611 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.384 -5.524 -1.084 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.679 -5.558 -2.401 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.717 -4.811 -0.786 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.672 -6.219 -1.091 1.00 0.00 H new ATOM 173 N LYS A 9 -0.525 -1.976 1.089 1.00 0.00 N ATOM 174 CA LYS A 9 -1.513 -1.742 2.163 1.00 0.00 C ATOM 175 C LYS A 9 -2.551 -0.758 1.658 1.00 0.00 C ATOM 176 O LYS A 9 -3.728 -0.866 1.935 1.00 0.00 O ATOM 177 CB LYS A 9 -0.726 -1.148 3.328 1.00 0.00 C ATOM 178 CG LYS A 9 -1.496 -1.375 4.633 1.00 0.00 C ATOM 179 CD LYS A 9 -3.001 -1.235 4.378 1.00 0.00 C ATOM 180 CE LYS A 9 -3.757 -1.293 5.705 1.00 0.00 C ATOM 181 NZ LYS A 9 -4.333 0.068 5.875 1.00 0.00 N ATOM 0 H LYS A 9 0.392 -1.555 1.237 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.030 -2.651 2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.259 -1.611 3.389 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.567 -0.082 3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.275 -2.366 5.029 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.176 -0.653 5.385 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.207 -0.292 3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.343 -2.032 3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.538 -2.053 5.682 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.090 -1.546 6.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.782 0.141 6.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.576 0.777 5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.044 0.239 5.136 1.00 0.00 H new ATOM 195 N PHE A 10 -2.114 0.188 0.892 1.00 0.00 N ATOM 196 CA PHE A 10 -3.058 1.180 0.326 1.00 0.00 C ATOM 197 C PHE A 10 -3.941 0.491 -0.713 1.00 0.00 C ATOM 198 O PHE A 10 -4.893 1.056 -1.209 1.00 0.00 O ATOM 199 CB PHE A 10 -2.176 2.243 -0.328 1.00 0.00 C ATOM 200 CG PHE A 10 -3.036 3.389 -0.799 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.762 4.143 0.129 1.00 0.00 C ATOM 202 CD2 PHE A 10 -3.104 3.702 -2.162 1.00 0.00 C ATOM 203 CE1 PHE A 10 -4.560 5.208 -0.305 1.00 0.00 C ATOM 204 CE2 PHE A 10 -3.903 4.766 -2.596 1.00 0.00 C ATOM 205 CZ PHE A 10 -4.630 5.520 -1.667 1.00 0.00 C ATOM 0 H PHE A 10 -1.137 0.320 0.630 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.715 1.619 1.076 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.432 2.601 0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.632 1.813 -1.169 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.707 3.903 1.181 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.540 3.123 -2.878 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.122 5.789 0.412 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.959 5.005 -3.648 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.245 6.342 -2.002 1.00 0.00 H new ATOM 215 N LEU A 11 -3.631 -0.737 -1.039 1.00 0.00 N ATOM 216 CA LEU A 11 -4.456 -1.466 -2.044 1.00 0.00 C ATOM 217 C LEU A 11 -5.614 -2.182 -1.351 1.00 0.00 C ATOM 218 O LEU A 11 -6.261 -3.037 -1.920 1.00 0.00 O ATOM 219 CB LEU A 11 -3.506 -2.479 -2.679 1.00 0.00 C ATOM 220 CG LEU A 11 -2.615 -1.777 -3.704 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.498 -2.727 -4.143 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.453 -1.379 -4.922 1.00 0.00 C ATOM 0 H LEU A 11 -2.846 -1.263 -0.654 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.891 -0.796 -2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.892 -2.948 -1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.075 -3.274 -3.161 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.179 -0.884 -3.256 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.862 -2.228 -4.874 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.901 -3.012 -3.277 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.935 -3.619 -4.592 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.818 -0.878 -5.653 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.889 -2.271 -5.371 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.250 -0.703 -4.611 1.00 0.00 H new ATOM 234 N HIS A 12 -5.876 -1.840 -0.122 1.00 0.00 N ATOM 235 CA HIS A 12 -6.987 -2.499 0.610 1.00 0.00 C ATOM 236 C HIS A 12 -7.965 -1.450 1.118 1.00 0.00 C ATOM 237 O HIS A 12 -9.161 -1.543 0.929 1.00 0.00 O ATOM 238 CB HIS A 12 -6.308 -3.207 1.779 1.00 0.00 C ATOM 239 CG HIS A 12 -6.239 -4.684 1.505 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.943 -5.611 2.256 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.553 -5.408 0.561 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.669 -6.830 1.757 1.00 0.00 C ATOM 243 NE2 HIS A 12 -5.826 -6.765 0.722 1.00 0.00 N ATOM 0 H HIS A 12 -5.367 -1.131 0.407 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.554 -3.189 -0.015 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.305 -2.807 1.926 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.862 -3.023 2.700 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.901 -4.989 -0.192 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.080 -7.750 2.146 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.461 -7.541 0.169 1.00 0.00 H new ATOM 251 N SER A 13 -7.452 -0.455 1.763 1.00 0.00 N ATOM 252 CA SER A 13 -8.329 0.621 2.302 1.00 0.00 C ATOM 253 C SER A 13 -8.592 1.690 1.241 1.00 0.00 C ATOM 254 O SER A 13 -9.523 2.464 1.344 1.00 0.00 O ATOM 255 CB SER A 13 -7.551 1.215 3.474 1.00 0.00 C ATOM 256 OG SER A 13 -7.178 0.173 4.367 1.00 0.00 O ATOM 0 H SER A 13 -6.456 -0.333 1.945 1.00 0.00 H new ATOM 0 HA SER A 13 -9.303 0.237 2.605 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.664 1.733 3.111 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.161 1.954 3.994 1.00 0.00 H new ATOM 0 HG SER A 13 -6.972 0.554 5.246 1.00 0.00 H new ATOM 262 N ALA A 14 -7.773 1.746 0.236 1.00 0.00 N ATOM 263 CA ALA A 14 -7.961 2.780 -0.825 1.00 0.00 C ATOM 264 C ALA A 14 -8.954 2.310 -1.894 1.00 0.00 C ATOM 265 O ALA A 14 -9.212 3.005 -2.855 1.00 0.00 O ATOM 266 CB ALA A 14 -6.573 2.979 -1.429 1.00 0.00 C ATOM 0 H ALA A 14 -6.978 1.122 0.098 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.373 3.704 -0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.624 3.727 -2.220 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.884 3.317 -0.655 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.218 2.036 -1.844 1.00 0.00 H new ATOM 272 N LYS A 15 -9.513 1.141 -1.741 1.00 0.00 N ATOM 273 CA LYS A 15 -10.486 0.652 -2.763 1.00 0.00 C ATOM 274 C LYS A 15 -11.698 1.589 -2.832 1.00 0.00 C ATOM 275 O LYS A 15 -11.618 2.746 -2.469 1.00 0.00 O ATOM 276 CB LYS A 15 -10.899 -0.745 -2.290 1.00 0.00 C ATOM 277 CG LYS A 15 -11.915 -0.637 -1.152 1.00 0.00 C ATOM 278 CD LYS A 15 -12.221 -2.037 -0.616 1.00 0.00 C ATOM 279 CE LYS A 15 -12.896 -2.871 -1.710 1.00 0.00 C ATOM 280 NZ LYS A 15 -14.346 -2.900 -1.355 1.00 0.00 N ATOM 0 H LYS A 15 -9.341 0.507 -0.961 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.055 0.624 -3.764 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.329 -1.306 -3.120 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.022 -1.297 -1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.520 -0.008 -0.355 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -12.830 -0.163 -1.509 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.301 -2.522 -0.291 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.871 -1.969 0.256 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.742 -2.426 -2.693 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.481 -3.878 -1.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -14.866 -3.455 -2.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -14.465 -3.336 -0.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.718 -1.929 -1.335 1.00 0.00 H new ATOM 294 N LYS A 16 -12.815 1.103 -3.304 1.00 0.00 N ATOM 295 CA LYS A 16 -14.023 1.974 -3.401 1.00 0.00 C ATOM 296 C LYS A 16 -14.759 2.035 -2.060 1.00 0.00 C ATOM 297 O LYS A 16 -15.962 1.868 -1.992 1.00 0.00 O ATOM 298 CB LYS A 16 -14.899 1.317 -4.468 1.00 0.00 C ATOM 299 CG LYS A 16 -15.478 0.007 -3.932 1.00 0.00 C ATOM 300 CD LYS A 16 -16.992 -0.001 -4.152 1.00 0.00 C ATOM 301 CE LYS A 16 -17.291 -0.208 -5.639 1.00 0.00 C ATOM 302 NZ LYS A 16 -18.673 -0.760 -5.680 1.00 0.00 N ATOM 0 H LYS A 16 -12.943 0.144 -3.626 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.765 3.002 -3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.706 1.991 -4.754 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -14.311 1.125 -5.366 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.020 -0.842 -4.440 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -15.252 -0.097 -2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -17.451 -0.795 -3.564 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -17.425 0.939 -3.811 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -17.224 0.730 -6.190 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -16.578 -0.896 -6.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -18.950 -0.929 -6.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.705 -1.656 -5.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -19.331 -0.081 -5.247 1.00 0.00 H new ATOM 316 N PHE A 17 -14.049 2.278 -0.992 1.00 0.00 N ATOM 317 CA PHE A 17 -14.708 2.355 0.342 1.00 0.00 C ATOM 318 C PHE A 17 -14.024 3.421 1.201 1.00 0.00 C ATOM 319 O PHE A 17 -12.978 3.927 0.849 1.00 0.00 O ATOM 320 CB PHE A 17 -14.520 0.969 0.955 1.00 0.00 C ATOM 321 CG PHE A 17 -15.237 0.903 2.284 1.00 0.00 C ATOM 322 CD1 PHE A 17 -16.613 1.155 2.350 1.00 0.00 C ATOM 323 CD2 PHE A 17 -14.527 0.590 3.449 1.00 0.00 C ATOM 324 CE1 PHE A 17 -17.278 1.093 3.581 1.00 0.00 C ATOM 325 CE2 PHE A 17 -15.192 0.528 4.679 1.00 0.00 C ATOM 326 CZ PHE A 17 -16.567 0.780 4.745 1.00 0.00 C ATOM 0 H PHE A 17 -13.040 2.427 -0.986 1.00 0.00 H new ATOM 0 HA PHE A 17 -15.761 2.628 0.272 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -14.910 0.206 0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -13.459 0.761 1.092 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -17.161 1.397 1.452 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -13.466 0.396 3.399 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -18.339 1.287 3.632 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -14.644 0.286 5.577 1.00 0.00 H new ATOM 0 HZ PHE A 17 -17.080 0.733 5.694 1.00 0.00 H new HETATM 336 N NH2 A 18 -14.578 3.787 2.323 1.00 0.00 N TER 339 NH2 A 18