USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 3 LYS NZ :NH3+ -162:sc= 0 (180deg=0) USER MOD Set 1.2: A 6 LYS NZ :NH3+ -174:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -116:sc= -0.0272 (180deg=-0.503) USER MOD Single : A 15 HIS : no HD1:sc= -0.0133 X(o=-0.013,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.244 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.965 -19.037 -0.515 1.00 0.00 N ATOM 2 CA LYS A 1 2.774 -19.809 0.472 1.00 0.00 C ATOM 3 C LYS A 1 3.503 -18.851 1.419 1.00 0.00 C ATOM 4 O LYS A 1 4.715 -18.767 1.419 1.00 0.00 O ATOM 5 CB LYS A 1 3.774 -20.601 -0.370 1.00 0.00 C ATOM 6 CG LYS A 1 4.420 -21.688 0.491 1.00 0.00 C ATOM 7 CD LYS A 1 3.559 -22.953 0.448 1.00 0.00 C ATOM 8 CE LYS A 1 4.362 -24.135 0.995 1.00 0.00 C ATOM 9 NZ LYS A 1 3.351 -25.195 1.262 1.00 0.00 N ATOM 0 H1 LYS A 1 1.474 -19.696 -1.153 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.264 -18.456 -0.011 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.591 -18.420 -1.070 1.00 0.00 H new ATOM 0 HA LYS A 1 2.160 -20.462 1.093 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.269 -21.052 -1.225 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.539 -19.934 -0.767 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.424 -21.906 0.127 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.522 -21.340 1.519 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.654 -22.810 1.038 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.243 -23.156 -0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.108 -24.473 0.275 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.897 -23.862 1.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.825 -26.040 1.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.658 -24.847 1.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.862 -25.439 0.377 1.00 0.00 H new ATOM 25 N ALA A 2 2.774 -18.126 2.221 1.00 0.00 N ATOM 26 CA ALA A 2 3.427 -17.171 3.161 1.00 0.00 C ATOM 27 C ALA A 2 4.529 -16.396 2.437 1.00 0.00 C ATOM 28 O ALA A 2 5.672 -16.387 2.851 1.00 0.00 O ATOM 29 CB ALA A 2 4.020 -18.043 4.269 1.00 0.00 C ATOM 0 H ALA A 2 1.755 -18.153 2.267 1.00 0.00 H new ATOM 0 HA ALA A 2 2.727 -16.436 3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.520 -17.410 5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.223 -18.604 4.757 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.741 -18.738 3.839 1.00 0.00 H new ATOM 35 N LYS A 3 4.195 -15.747 1.354 1.00 0.00 N ATOM 36 CA LYS A 3 5.222 -14.973 0.601 1.00 0.00 C ATOM 37 C LYS A 3 4.619 -13.671 0.068 1.00 0.00 C ATOM 38 O LYS A 3 3.466 -13.619 -0.310 1.00 0.00 O ATOM 39 CB LYS A 3 5.635 -15.883 -0.558 1.00 0.00 C ATOM 40 CG LYS A 3 6.915 -15.343 -1.196 1.00 0.00 C ATOM 41 CD LYS A 3 7.085 -15.941 -2.595 1.00 0.00 C ATOM 42 CE LYS A 3 7.554 -14.852 -3.562 1.00 0.00 C ATOM 43 NZ LYS A 3 7.586 -15.509 -4.898 1.00 0.00 N ATOM 0 H LYS A 3 3.255 -15.720 0.959 1.00 0.00 H new ATOM 0 HA LYS A 3 6.071 -14.698 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.796 -16.899 -0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.838 -15.930 -1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.872 -14.256 -1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.776 -15.593 -0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.809 -16.755 -2.568 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.141 -16.365 -2.938 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.873 -14.001 -3.557 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.538 -14.475 -3.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.172 -14.946 -5.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.989 -16.463 -4.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.619 -15.577 -5.275 1.00 0.00 H new ATOM 57 N LEU A 4 5.392 -12.619 0.035 1.00 0.00 N ATOM 58 CA LEU A 4 4.864 -11.322 -0.477 1.00 0.00 C ATOM 59 C LEU A 4 5.987 -10.517 -1.136 1.00 0.00 C ATOM 60 O LEU A 4 6.074 -9.314 -0.986 1.00 0.00 O ATOM 61 CB LEU A 4 4.332 -10.594 0.757 1.00 0.00 C ATOM 62 CG LEU A 4 5.450 -10.445 1.790 1.00 0.00 C ATOM 63 CD1 LEU A 4 5.846 -8.972 1.907 1.00 0.00 C ATOM 64 CD2 LEU A 4 4.957 -10.949 3.148 1.00 0.00 C ATOM 0 H LEU A 4 6.365 -12.602 0.340 1.00 0.00 H new ATOM 0 HA LEU A 4 4.089 -11.461 -1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.951 -9.612 0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.498 -11.149 1.187 1.00 0.00 H new ATOM 0 HG LEU A 4 6.315 -11.029 1.476 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.643 -8.867 2.643 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.196 -8.611 0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.982 -8.387 2.221 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.752 -10.844 3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.092 -10.364 3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.675 -11.999 3.066 1.00 0.00 H new ATOM 76 N PHE A 5 6.848 -11.172 -1.866 1.00 0.00 N ATOM 77 CA PHE A 5 7.963 -10.445 -2.538 1.00 0.00 C ATOM 78 C PHE A 5 7.472 -9.820 -3.846 1.00 0.00 C ATOM 79 O PHE A 5 8.052 -8.880 -4.353 1.00 0.00 O ATOM 80 CB PHE A 5 9.023 -11.511 -2.817 1.00 0.00 C ATOM 81 CG PHE A 5 10.314 -11.122 -2.139 1.00 0.00 C ATOM 82 CD1 PHE A 5 10.352 -10.962 -0.749 1.00 0.00 C ATOM 83 CD2 PHE A 5 11.471 -10.917 -2.901 1.00 0.00 C ATOM 84 CE1 PHE A 5 11.549 -10.598 -0.120 1.00 0.00 C ATOM 85 CE2 PHE A 5 12.668 -10.554 -2.271 1.00 0.00 C ATOM 86 CZ PHE A 5 12.707 -10.395 -0.881 1.00 0.00 C ATOM 0 H PHE A 5 6.828 -12.179 -2.026 1.00 0.00 H new ATOM 0 HA PHE A 5 8.355 -9.633 -1.925 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.685 -12.481 -2.451 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.179 -11.612 -3.891 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.459 -11.119 -0.162 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.440 -11.039 -3.974 1.00 0.00 H new ATOM 0 HE1 PHE A 5 11.579 -10.474 0.952 1.00 0.00 H new ATOM 0 HE2 PHE A 5 13.561 -10.397 -2.858 1.00 0.00 H new ATOM 0 HZ PHE A 5 13.630 -10.116 -0.395 1.00 0.00 H new ATOM 96 N LYS A 6 6.405 -10.333 -4.397 1.00 0.00 N ATOM 97 CA LYS A 6 5.878 -9.766 -5.671 1.00 0.00 C ATOM 98 C LYS A 6 4.362 -9.585 -5.581 1.00 0.00 C ATOM 99 O LYS A 6 3.633 -9.902 -6.501 1.00 0.00 O ATOM 100 CB LYS A 6 6.231 -10.801 -6.742 1.00 0.00 C ATOM 101 CG LYS A 6 5.714 -12.177 -6.311 1.00 0.00 C ATOM 102 CD LYS A 6 5.797 -13.146 -7.492 1.00 0.00 C ATOM 103 CE LYS A 6 7.204 -13.100 -8.093 1.00 0.00 C ATOM 104 NZ LYS A 6 7.582 -14.526 -8.295 1.00 0.00 N ATOM 0 H LYS A 6 5.876 -11.120 -4.020 1.00 0.00 H new ATOM 0 HA LYS A 6 6.303 -8.787 -5.894 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.789 -10.517 -7.697 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.311 -10.835 -6.888 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.304 -12.554 -5.476 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.684 -12.098 -5.964 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.564 -14.158 -7.162 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.058 -12.879 -8.248 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.213 -12.552 -9.035 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.903 -12.597 -7.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.572 -14.582 -8.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.473 -15.044 -7.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.966 -14.950 -9.018 1.00 0.00 H new ATOM 118 N LYS A 7 3.878 -9.080 -4.480 1.00 0.00 N ATOM 119 CA LYS A 7 2.406 -8.883 -4.338 1.00 0.00 C ATOM 120 C LYS A 7 2.113 -7.627 -3.513 1.00 0.00 C ATOM 121 O LYS A 7 1.929 -7.689 -2.313 1.00 0.00 O ATOM 122 CB LYS A 7 1.908 -10.131 -3.608 1.00 0.00 C ATOM 123 CG LYS A 7 1.352 -11.131 -4.624 1.00 0.00 C ATOM 124 CD LYS A 7 -0.149 -11.311 -4.392 1.00 0.00 C ATOM 125 CE LYS A 7 -0.640 -12.552 -5.142 1.00 0.00 C ATOM 126 NZ LYS A 7 -1.643 -12.039 -6.117 1.00 0.00 N ATOM 0 H LYS A 7 4.435 -8.796 -3.674 1.00 0.00 H new ATOM 0 HA LYS A 7 1.915 -8.749 -5.302 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.723 -10.585 -3.044 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.135 -9.860 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.534 -10.775 -5.638 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.864 -12.088 -4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.353 -11.414 -3.326 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.689 -10.429 -4.736 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.182 -13.058 -5.649 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.086 -13.275 -4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.026 -12.832 -6.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.416 -11.569 -5.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.188 -11.358 -6.758 1.00 0.00 H new ATOM 140 N ILE A 8 2.065 -6.488 -4.147 1.00 0.00 N ATOM 141 CA ILE A 8 1.779 -5.231 -3.399 1.00 0.00 C ATOM 142 C ILE A 8 0.608 -4.487 -4.044 1.00 0.00 C ATOM 143 O ILE A 8 -0.124 -3.775 -3.387 1.00 0.00 O ATOM 144 CB ILE A 8 3.061 -4.403 -3.501 1.00 0.00 C ATOM 145 CG1 ILE A 8 4.264 -5.290 -3.154 1.00 0.00 C ATOM 146 CG2 ILE A 8 2.976 -3.223 -2.527 1.00 0.00 C ATOM 147 CD1 ILE A 8 5.456 -4.424 -2.731 1.00 0.00 C ATOM 0 H ILE A 8 2.211 -6.373 -5.150 1.00 0.00 H new ATOM 0 HA ILE A 8 1.502 -5.424 -2.363 1.00 0.00 H new ATOM 0 HB ILE A 8 3.181 -4.021 -4.515 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.999 -5.975 -2.349 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.536 -5.900 -4.016 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.887 -2.629 -2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.118 -2.602 -2.782 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.863 -3.598 -1.510 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.303 -5.065 -2.487 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.729 -3.757 -3.548 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.184 -3.834 -1.856 1.00 0.00 H new ATOM 159 N GLY A 9 0.419 -4.652 -5.326 1.00 0.00 N ATOM 160 CA GLY A 9 -0.712 -3.957 -6.001 1.00 0.00 C ATOM 161 C GLY A 9 -2.005 -4.271 -5.257 1.00 0.00 C ATOM 162 O GLY A 9 -2.981 -3.551 -5.343 1.00 0.00 O ATOM 0 H GLY A 9 0.997 -5.235 -5.931 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.538 -2.881 -6.015 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.787 -4.281 -7.039 1.00 0.00 H new ATOM 166 N ILE A 10 -2.011 -5.343 -4.523 1.00 0.00 N ATOM 167 CA ILE A 10 -3.230 -5.722 -3.755 1.00 0.00 C ATOM 168 C ILE A 10 -3.112 -5.210 -2.320 1.00 0.00 C ATOM 169 O ILE A 10 -4.070 -5.185 -1.573 1.00 0.00 O ATOM 170 CB ILE A 10 -3.263 -7.253 -3.781 1.00 0.00 C ATOM 171 CG1 ILE A 10 -2.860 -7.756 -5.174 1.00 0.00 C ATOM 172 CG2 ILE A 10 -4.676 -7.739 -3.453 1.00 0.00 C ATOM 173 CD1 ILE A 10 -3.934 -7.374 -6.196 1.00 0.00 C ATOM 0 H ILE A 10 -1.220 -5.979 -4.419 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.139 -5.295 -4.178 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.563 -7.641 -3.041 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.901 -7.325 -5.463 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.731 -8.838 -5.156 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.699 -8.829 -3.472 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.961 -7.387 -2.462 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.376 -7.348 -4.192 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.642 -7.734 -7.183 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.884 -7.826 -5.912 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.042 -6.290 -6.223 1.00 0.00 H new ATOM 185 N GLY A 11 -1.939 -4.790 -1.938 1.00 0.00 N ATOM 186 CA GLY A 11 -1.743 -4.264 -0.559 1.00 0.00 C ATOM 187 C GLY A 11 -2.065 -2.777 -0.551 1.00 0.00 C ATOM 188 O GLY A 11 -2.602 -2.243 0.399 1.00 0.00 O ATOM 0 H GLY A 11 -1.104 -4.788 -2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.388 -4.794 0.142 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.716 -4.429 -0.234 1.00 0.00 H new ATOM 192 N LYS A 12 -1.753 -2.113 -1.620 1.00 0.00 N ATOM 193 CA LYS A 12 -2.047 -0.658 -1.716 1.00 0.00 C ATOM 194 C LYS A 12 -3.504 -0.468 -2.138 1.00 0.00 C ATOM 195 O LYS A 12 -4.092 0.578 -1.943 1.00 0.00 O ATOM 196 CB LYS A 12 -1.100 -0.129 -2.794 1.00 0.00 C ATOM 197 CG LYS A 12 0.294 0.072 -2.198 1.00 0.00 C ATOM 198 CD LYS A 12 1.280 0.438 -3.311 1.00 0.00 C ATOM 199 CE LYS A 12 2.583 0.954 -2.695 1.00 0.00 C ATOM 200 NZ LYS A 12 2.275 2.343 -2.254 1.00 0.00 N ATOM 0 H LYS A 12 -1.302 -2.517 -2.441 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.907 -0.134 -0.771 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.053 -0.830 -3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.476 0.814 -3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.269 0.861 -1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.620 -0.838 -1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.481 -0.434 -3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.846 1.199 -3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.896 0.333 -1.855 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.396 0.941 -3.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.857 3.016 -2.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.268 2.545 -2.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.485 2.440 -1.240 1.00 0.00 H new ATOM 214 N PHE A 13 -4.092 -1.487 -2.706 1.00 0.00 N ATOM 215 CA PHE A 13 -5.510 -1.390 -3.133 1.00 0.00 C ATOM 216 C PHE A 13 -6.399 -1.296 -1.903 1.00 0.00 C ATOM 217 O PHE A 13 -7.362 -0.557 -1.860 1.00 0.00 O ATOM 218 CB PHE A 13 -5.763 -2.691 -3.886 1.00 0.00 C ATOM 219 CG PHE A 13 -6.735 -2.442 -5.012 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.948 -1.793 -4.757 1.00 0.00 C ATOM 221 CD2 PHE A 13 -6.421 -2.856 -6.312 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.849 -1.559 -5.801 1.00 0.00 C ATOM 223 CE2 PHE A 13 -7.322 -2.621 -7.358 1.00 0.00 C ATOM 224 CZ PHE A 13 -8.537 -1.972 -7.102 1.00 0.00 C ATOM 0 H PHE A 13 -3.645 -2.385 -2.892 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.719 -0.515 -3.748 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.826 -3.083 -4.281 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.162 -3.444 -3.207 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.189 -1.473 -3.754 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.484 -3.356 -6.508 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.786 -1.059 -5.603 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.080 -2.940 -8.361 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.233 -1.790 -7.908 1.00 0.00 H new ATOM 234 N LEU A 14 -6.059 -2.037 -0.899 1.00 0.00 N ATOM 235 CA LEU A 14 -6.850 -2.006 0.360 1.00 0.00 C ATOM 236 C LEU A 14 -6.757 -0.614 0.978 1.00 0.00 C ATOM 237 O LEU A 14 -7.598 -0.198 1.749 1.00 0.00 O ATOM 238 CB LEU A 14 -6.197 -3.049 1.268 1.00 0.00 C ATOM 239 CG LEU A 14 -6.770 -4.432 0.953 1.00 0.00 C ATOM 240 CD1 LEU A 14 -5.954 -5.500 1.681 1.00 0.00 C ATOM 241 CD2 LEU A 14 -8.225 -4.500 1.420 1.00 0.00 C ATOM 0 H LEU A 14 -5.260 -2.671 -0.891 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.906 -2.223 0.202 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.117 -3.049 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.376 -2.799 2.314 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.723 -4.607 -0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.362 -6.485 1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.916 -5.453 1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.001 -5.324 2.756 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.633 -5.485 1.196 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.271 -4.324 2.495 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.809 -3.739 0.903 1.00 0.00 H new ATOM 253 N HIS A 15 -5.738 0.110 0.621 1.00 0.00 N ATOM 254 CA HIS A 15 -5.568 1.489 1.155 1.00 0.00 C ATOM 255 C HIS A 15 -6.656 2.385 0.580 1.00 0.00 C ATOM 256 O HIS A 15 -7.404 3.021 1.297 1.00 0.00 O ATOM 257 CB HIS A 15 -4.201 1.942 0.651 1.00 0.00 C ATOM 258 CG HIS A 15 -3.756 3.157 1.419 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.445 4.353 0.791 1.00 0.00 N ATOM 260 CD2 HIS A 15 -3.571 3.380 2.762 1.00 0.00 C ATOM 261 CE1 HIS A 15 -3.096 5.234 1.745 1.00 0.00 C ATOM 262 NE2 HIS A 15 -3.156 4.693 2.965 1.00 0.00 N ATOM 0 H HIS A 15 -5.008 -0.195 -0.023 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.636 1.531 2.242 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.474 1.138 0.769 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.252 2.171 -0.413 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.724 2.648 3.541 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.803 6.255 1.549 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.943 5.145 3.854 1.00 0.00 H new ATOM 270 N SER A 16 -6.747 2.433 -0.717 1.00 0.00 N ATOM 271 CA SER A 16 -7.791 3.282 -1.355 1.00 0.00 C ATOM 272 C SER A 16 -9.173 2.798 -0.922 1.00 0.00 C ATOM 273 O SER A 16 -10.156 3.510 -1.007 1.00 0.00 O ATOM 274 CB SER A 16 -7.597 3.102 -2.863 1.00 0.00 C ATOM 275 OG SER A 16 -6.394 2.383 -3.105 1.00 0.00 O ATOM 0 H SER A 16 -6.145 1.923 -1.364 1.00 0.00 H new ATOM 0 HA SER A 16 -7.710 4.331 -1.070 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.445 2.565 -3.288 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.557 4.074 -3.354 1.00 0.00 H new ATOM 0 HG SER A 16 -6.271 2.266 -4.070 1.00 0.00 H new ATOM 281 N ALA A 17 -9.243 1.594 -0.436 1.00 0.00 N ATOM 282 CA ALA A 17 -10.547 1.048 0.033 1.00 0.00 C ATOM 283 C ALA A 17 -10.948 1.741 1.335 1.00 0.00 C ATOM 284 O ALA A 17 -12.099 2.056 1.557 1.00 0.00 O ATOM 285 CB ALA A 17 -10.296 -0.440 0.273 1.00 0.00 C ATOM 0 H ALA A 17 -8.450 0.959 -0.342 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.351 1.207 -0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.214 -0.912 0.622 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.977 -0.910 -0.657 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.517 -0.561 1.026 1.00 0.00 H new ATOM 291 N LYS A 18 -9.993 1.990 2.192 1.00 0.00 N ATOM 292 CA LYS A 18 -10.303 2.678 3.476 1.00 0.00 C ATOM 293 C LYS A 18 -10.426 4.181 3.232 1.00 0.00 C ATOM 294 O LYS A 18 -10.913 4.924 4.061 1.00 0.00 O ATOM 295 CB LYS A 18 -9.115 2.369 4.390 1.00 0.00 C ATOM 296 CG LYS A 18 -9.415 1.112 5.210 1.00 0.00 C ATOM 297 CD LYS A 18 -9.811 1.510 6.634 1.00 0.00 C ATOM 298 CE LYS A 18 -11.270 1.120 6.886 1.00 0.00 C ATOM 299 NZ LYS A 18 -11.250 0.369 8.173 1.00 0.00 N ATOM 0 H LYS A 18 -9.012 1.746 2.057 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.242 2.345 3.917 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.214 2.221 3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.924 3.212 5.054 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.220 0.545 4.743 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.539 0.463 5.233 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.161 1.015 7.355 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.681 2.583 6.772 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.908 2.001 6.953 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.660 0.504 6.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.216 0.067 8.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.640 -0.468 8.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.881 0.982 8.927 1.00 0.00 H new ATOM 313 N LYS A 19 -9.995 4.627 2.086 1.00 0.00 N ATOM 314 CA LYS A 19 -10.086 6.078 1.758 1.00 0.00 C ATOM 315 C LYS A 19 -11.529 6.433 1.388 1.00 0.00 C ATOM 316 O LYS A 19 -12.004 7.517 1.664 1.00 0.00 O ATOM 317 CB LYS A 19 -9.161 6.271 0.555 1.00 0.00 C ATOM 318 CG LYS A 19 -8.313 7.530 0.755 1.00 0.00 C ATOM 319 CD LYS A 19 -8.009 8.163 -0.606 1.00 0.00 C ATOM 320 CE LYS A 19 -9.114 9.165 -0.963 1.00 0.00 C ATOM 321 NZ LYS A 19 -8.422 10.287 -1.663 1.00 0.00 N ATOM 0 H LYS A 19 -9.581 4.046 1.357 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.800 6.715 2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.515 5.401 0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.749 6.358 -0.358 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.843 8.241 1.389 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.384 7.278 1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.043 8.666 -0.577 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.943 7.390 -1.372 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.867 8.707 -1.604 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.628 9.518 -0.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.119 11.009 -1.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.716 10.710 -1.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.948 9.925 -2.515 1.00 0.00 H new ATOM 335 N PHE A 20 -12.227 5.524 0.763 1.00 0.00 N ATOM 336 CA PHE A 20 -13.640 5.802 0.374 1.00 0.00 C ATOM 337 C PHE A 20 -14.589 4.857 1.117 1.00 0.00 C ATOM 338 O PHE A 20 -14.328 3.676 1.233 1.00 0.00 O ATOM 339 CB PHE A 20 -13.690 5.540 -1.131 1.00 0.00 C ATOM 340 CG PHE A 20 -15.056 5.894 -1.665 1.00 0.00 C ATOM 341 CD1 PHE A 20 -15.755 6.989 -1.143 1.00 0.00 C ATOM 342 CD2 PHE A 20 -15.624 5.125 -2.688 1.00 0.00 C ATOM 343 CE1 PHE A 20 -17.021 7.314 -1.644 1.00 0.00 C ATOM 344 CE2 PHE A 20 -16.889 5.450 -3.189 1.00 0.00 C ATOM 345 CZ PHE A 20 -17.588 6.545 -2.668 1.00 0.00 C ATOM 0 H PHE A 20 -11.880 4.600 0.505 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.947 6.818 0.623 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.927 6.130 -1.638 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.470 4.492 -1.335 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.318 7.583 -0.354 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.085 4.280 -3.091 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.561 8.158 -1.241 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.326 4.856 -3.978 1.00 0.00 H new ATOM 0 HZ PHE A 20 -18.564 6.797 -3.055 1.00 0.00 H new HETATM 355 N NH2 A 21 -15.691 5.332 1.629 1.00 0.00 N TER 358 NH2 A 21