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 Single : A 1 LYS N :NH3+ 137:sc= -0.293 (180deg=-1.5!) 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+ 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+ -100:sc= -0.0729 (180deg=-0.748) USER MOD Single : A 15 HIS : no HD1:sc= -0.0181 X(o=-0.018,f=-0.42) USER MOD Single : A 16 SER OG : rot 180:sc= 0.07 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -114:sc= -0.0121 (180deg=-0.337) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 18.102 8.825 -0.036 1.00 0.00 N ATOM 2 CA LYS A 1 18.971 7.781 0.586 1.00 0.00 C ATOM 3 C LYS A 1 18.167 6.502 0.840 1.00 0.00 C ATOM 4 O LYS A 1 17.001 6.548 1.177 1.00 0.00 O ATOM 5 CB LYS A 1 19.445 8.390 1.908 1.00 0.00 C ATOM 6 CG LYS A 1 18.239 8.668 2.808 1.00 0.00 C ATOM 7 CD LYS A 1 18.363 10.070 3.411 1.00 0.00 C ATOM 8 CE LYS A 1 17.464 10.176 4.644 1.00 0.00 C ATOM 9 NZ LYS A 1 18.311 9.711 5.779 1.00 0.00 N ATOM 0 H1 LYS A 1 18.291 9.745 0.411 1.00 0.00 H new ATOM 0 H2 LYS A 1 18.307 8.886 -1.054 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.103 8.572 0.101 1.00 0.00 H new ATOM 0 HA LYS A 1 19.807 7.506 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 1 20.134 7.709 2.407 1.00 0.00 H new ATOM 0 HB3 LYS A 1 19.991 9.314 1.719 1.00 0.00 H new ATOM 0 HG2 LYS A 1 17.317 8.588 2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 1 18.185 7.923 3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 1 19.399 10.269 3.685 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.078 10.821 2.674 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.125 11.200 4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.573 9.558 4.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.763 9.755 6.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 18.614 8.731 5.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 19.148 10.323 5.861 1.00 0.00 H new ATOM 25 N ALA A 2 18.781 5.360 0.680 1.00 0.00 N ATOM 26 CA ALA A 2 18.052 4.078 0.912 1.00 0.00 C ATOM 27 C ALA A 2 16.975 3.880 -0.158 1.00 0.00 C ATOM 28 O ALA A 2 16.091 4.696 -0.321 1.00 0.00 O ATOM 29 CB ALA A 2 17.410 4.225 2.293 1.00 0.00 C ATOM 0 H ALA A 2 19.756 5.259 0.399 1.00 0.00 H new ATOM 0 HA ALA A 2 18.716 3.215 0.861 1.00 0.00 H new ATOM 0 HB1 ALA A 2 16.855 3.319 2.534 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.187 4.384 3.040 1.00 0.00 H new ATOM 0 HB3 ALA A 2 16.730 5.077 2.289 1.00 0.00 H new ATOM 35 N LYS A 3 17.040 2.799 -0.884 1.00 0.00 N ATOM 36 CA LYS A 3 16.018 2.546 -1.940 1.00 0.00 C ATOM 37 C LYS A 3 15.587 1.078 -1.909 1.00 0.00 C ATOM 38 O LYS A 3 16.375 0.184 -2.149 1.00 0.00 O ATOM 39 CB LYS A 3 16.719 2.875 -3.259 1.00 0.00 C ATOM 40 CG LYS A 3 15.673 3.200 -4.328 1.00 0.00 C ATOM 41 CD LYS A 3 16.217 4.282 -5.262 1.00 0.00 C ATOM 42 CE LYS A 3 16.703 3.633 -6.565 1.00 0.00 C ATOM 43 NZ LYS A 3 15.870 4.227 -7.653 1.00 0.00 N ATOM 0 H LYS A 3 17.757 2.079 -0.792 1.00 0.00 H new ATOM 0 HA LYS A 3 15.118 3.146 -1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.391 3.722 -3.124 1.00 0.00 H new ATOM 0 HB3 LYS A 3 17.330 2.031 -3.578 1.00 0.00 H new ATOM 0 HG2 LYS A 3 15.428 2.303 -4.897 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.751 3.541 -3.858 1.00 0.00 H new ATOM 0 HD2 LYS A 3 15.441 5.017 -5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 3 17.037 4.815 -4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 3 17.762 3.833 -6.730 1.00 0.00 H new ATOM 0 HE3 LYS A 3 16.585 2.550 -6.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.155 3.823 -8.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.867 4.014 -7.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 16.007 5.258 -7.672 1.00 0.00 H new ATOM 57 N LEU A 4 14.343 0.822 -1.614 1.00 0.00 N ATOM 58 CA LEU A 4 13.863 -0.589 -1.565 1.00 0.00 C ATOM 59 C LEU A 4 12.354 -0.626 -1.309 1.00 0.00 C ATOM 60 O LEU A 4 11.838 -1.556 -0.721 1.00 0.00 O ATOM 61 CB LEU A 4 14.619 -1.224 -0.397 1.00 0.00 C ATOM 62 CG LEU A 4 14.066 -0.689 0.924 1.00 0.00 C ATOM 63 CD1 LEU A 4 13.440 -1.837 1.719 1.00 0.00 C ATOM 64 CD2 LEU A 4 15.204 -0.069 1.737 1.00 0.00 C ATOM 0 H LEU A 4 13.637 1.528 -1.405 1.00 0.00 H new ATOM 0 HA LEU A 4 14.040 -1.118 -2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.518 -2.309 -0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 4 15.683 -1.000 -0.475 1.00 0.00 H new ATOM 0 HG LEU A 4 13.308 0.067 0.721 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.046 -1.455 2.661 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.630 -2.281 1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.197 -2.594 1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.812 0.313 2.679 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.961 -0.827 1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.651 0.749 1.172 1.00 0.00 H new ATOM 76 N PHE A 5 11.642 0.375 -1.745 1.00 0.00 N ATOM 77 CA PHE A 5 10.168 0.387 -1.520 1.00 0.00 C ATOM 78 C PHE A 5 9.519 -0.813 -2.209 1.00 0.00 C ATOM 79 O PHE A 5 8.952 -0.702 -3.277 1.00 0.00 O ATOM 80 CB PHE A 5 9.672 1.697 -2.139 1.00 0.00 C ATOM 81 CG PHE A 5 8.162 1.769 -2.047 1.00 0.00 C ATOM 82 CD1 PHE A 5 7.460 0.866 -1.236 1.00 0.00 C ATOM 83 CD2 PHE A 5 7.463 2.743 -2.772 1.00 0.00 C ATOM 84 CE1 PHE A 5 6.066 0.935 -1.152 1.00 0.00 C ATOM 85 CE2 PHE A 5 6.066 2.812 -2.687 1.00 0.00 C ATOM 86 CZ PHE A 5 5.368 1.908 -1.878 1.00 0.00 C ATOM 0 H PHE A 5 12.014 1.182 -2.245 1.00 0.00 H new ATOM 0 HA PHE A 5 9.915 0.322 -0.462 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.118 2.546 -1.621 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.985 1.759 -3.181 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.997 0.116 -0.675 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.001 3.441 -3.397 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.528 0.238 -0.527 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.528 3.563 -3.246 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.291 1.961 -1.814 1.00 0.00 H new ATOM 96 N LYS A 6 9.594 -1.956 -1.593 1.00 0.00 N ATOM 97 CA LYS A 6 8.980 -3.174 -2.190 1.00 0.00 C ATOM 98 C LYS A 6 8.566 -4.138 -1.078 1.00 0.00 C ATOM 99 O LYS A 6 8.332 -5.308 -1.313 1.00 0.00 O ATOM 100 CB LYS A 6 10.077 -3.795 -3.056 1.00 0.00 C ATOM 101 CG LYS A 6 10.207 -3.005 -4.360 1.00 0.00 C ATOM 102 CD LYS A 6 11.236 -3.681 -5.269 1.00 0.00 C ATOM 103 CE LYS A 6 10.884 -3.403 -6.731 1.00 0.00 C ATOM 104 NZ LYS A 6 12.190 -3.155 -7.402 1.00 0.00 N ATOM 0 H LYS A 6 10.057 -2.102 -0.696 1.00 0.00 H new ATOM 0 HA LYS A 6 8.088 -2.947 -2.774 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.026 -3.790 -2.519 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.839 -4.837 -3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.241 -2.952 -4.863 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.512 -1.980 -4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.235 -3.307 -5.047 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.250 -4.755 -5.085 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.364 -4.250 -7.180 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.224 -2.540 -6.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.030 -2.956 -8.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.659 -2.339 -6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.795 -3.996 -7.306 1.00 0.00 H new ATOM 118 N LYS A 7 8.479 -3.658 0.135 1.00 0.00 N ATOM 119 CA LYS A 7 8.084 -4.560 1.260 1.00 0.00 C ATOM 120 C LYS A 7 7.202 -3.818 2.269 1.00 0.00 C ATOM 121 O LYS A 7 7.681 -3.084 3.110 1.00 0.00 O ATOM 122 CB LYS A 7 9.400 -4.984 1.912 1.00 0.00 C ATOM 123 CG LYS A 7 9.379 -6.492 2.175 1.00 0.00 C ATOM 124 CD LYS A 7 8.178 -6.843 3.057 1.00 0.00 C ATOM 125 CE LYS A 7 7.802 -8.312 2.847 1.00 0.00 C ATOM 126 NZ LYS A 7 8.751 -9.078 3.703 1.00 0.00 N ATOM 0 H LYS A 7 8.662 -2.689 0.395 1.00 0.00 H new ATOM 0 HA LYS A 7 7.505 -5.414 0.909 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.238 -4.729 1.263 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.545 -4.443 2.847 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.321 -7.035 1.232 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.304 -6.799 2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.418 -6.664 4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.332 -6.201 2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.768 -8.500 3.137 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.896 -8.598 1.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.556 -10.096 3.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.727 -8.884 3.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.634 -8.790 4.695 1.00 0.00 H new ATOM 140 N ILE A 8 5.915 -4.014 2.192 1.00 0.00 N ATOM 141 CA ILE A 8 4.993 -3.335 3.146 1.00 0.00 C ATOM 142 C ILE A 8 3.916 -4.316 3.625 1.00 0.00 C ATOM 143 O ILE A 8 4.160 -5.143 4.482 1.00 0.00 O ATOM 144 CB ILE A 8 4.386 -2.180 2.350 1.00 0.00 C ATOM 145 CG1 ILE A 8 5.532 -1.284 1.835 1.00 0.00 C ATOM 146 CG2 ILE A 8 3.429 -1.393 3.257 1.00 0.00 C ATOM 147 CD1 ILE A 8 5.190 0.206 1.991 1.00 0.00 C ATOM 0 H ILE A 8 5.460 -4.617 1.507 1.00 0.00 H new ATOM 0 HA ILE A 8 5.500 -2.977 4.042 1.00 0.00 H new ATOM 0 HB ILE A 8 3.819 -2.551 1.496 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.447 -1.509 2.384 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.727 -1.507 0.786 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.992 -0.567 2.695 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.636 -2.053 3.608 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.979 -1.000 4.112 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.018 0.810 1.619 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.289 0.434 1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.020 0.432 3.044 1.00 0.00 H new ATOM 159 N GLY A 9 2.734 -4.241 3.082 1.00 0.00 N ATOM 160 CA GLY A 9 1.658 -5.181 3.512 1.00 0.00 C ATOM 161 C GLY A 9 0.305 -4.465 3.534 1.00 0.00 C ATOM 162 O GLY A 9 -0.729 -5.078 3.718 1.00 0.00 O ATOM 0 H GLY A 9 2.465 -3.572 2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.616 -6.032 2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.885 -5.575 4.503 1.00 0.00 H new ATOM 166 N ILE A 10 0.297 -3.175 3.350 1.00 0.00 N ATOM 167 CA ILE A 10 -0.996 -2.430 3.363 1.00 0.00 C ATOM 168 C ILE A 10 -1.537 -2.275 1.941 1.00 0.00 C ATOM 169 O ILE A 10 -2.637 -1.801 1.733 1.00 0.00 O ATOM 170 CB ILE A 10 -0.666 -1.063 3.961 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.009 -1.251 5.322 1.00 0.00 C ATOM 172 CG2 ILE A 10 -1.956 -0.260 4.137 1.00 0.00 C ATOM 173 CD1 ILE A 10 0.057 0.089 6.060 1.00 0.00 C ATOM 0 H ILE A 10 1.127 -2.604 3.191 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.761 -2.952 3.938 1.00 0.00 H new ATOM 0 HB ILE A 10 0.008 -0.526 3.293 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.540 -1.984 5.913 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.018 -1.640 5.188 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.722 0.715 4.564 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.437 -0.126 3.168 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.630 -0.796 4.805 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.538 -0.046 7.029 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.625 0.809 5.470 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.957 0.460 6.207 1.00 0.00 H new ATOM 185 N GLY A 11 -0.777 -2.671 0.960 1.00 0.00 N ATOM 186 CA GLY A 11 -1.257 -2.543 -0.446 1.00 0.00 C ATOM 187 C GLY A 11 -2.679 -3.085 -0.535 1.00 0.00 C ATOM 188 O GLY A 11 -3.461 -2.685 -1.374 1.00 0.00 O ATOM 0 H GLY A 11 0.153 -3.077 1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.231 -1.499 -0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.601 -3.094 -1.120 1.00 0.00 H new ATOM 192 N LYS A 12 -3.016 -3.985 0.338 1.00 0.00 N ATOM 193 CA LYS A 12 -4.389 -4.557 0.334 1.00 0.00 C ATOM 194 C LYS A 12 -5.339 -3.586 1.030 1.00 0.00 C ATOM 195 O LYS A 12 -6.352 -3.196 0.484 1.00 0.00 O ATOM 196 CB LYS A 12 -4.272 -5.868 1.115 1.00 0.00 C ATOM 197 CG LYS A 12 -5.607 -6.609 1.078 1.00 0.00 C ATOM 198 CD LYS A 12 -5.856 -7.281 2.431 1.00 0.00 C ATOM 199 CE LYS A 12 -6.851 -8.430 2.255 1.00 0.00 C ATOM 200 NZ LYS A 12 -6.079 -9.506 1.573 1.00 0.00 N ATOM 0 H LYS A 12 -2.397 -4.353 1.060 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.780 -4.727 -0.669 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.487 -6.490 0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.987 -5.664 2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.415 -5.913 0.851 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.598 -7.357 0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.918 -7.657 2.840 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.246 -6.554 3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.236 -8.769 3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.709 -8.121 1.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.298 -9.499 0.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.061 -9.343 1.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.339 -10.429 1.977 1.00 0.00 H new ATOM 214 N PHE A 13 -5.008 -3.169 2.220 1.00 0.00 N ATOM 215 CA PHE A 13 -5.881 -2.196 2.926 1.00 0.00 C ATOM 216 C PHE A 13 -6.031 -0.967 2.054 1.00 0.00 C ATOM 217 O PHE A 13 -7.107 -0.441 1.852 1.00 0.00 O ATOM 218 CB PHE A 13 -5.130 -1.843 4.204 1.00 0.00 C ATOM 219 CG PHE A 13 -6.104 -1.302 5.223 1.00 0.00 C ATOM 220 CD1 PHE A 13 -6.392 0.068 5.257 1.00 0.00 C ATOM 221 CD2 PHE A 13 -6.722 -2.170 6.131 1.00 0.00 C ATOM 222 CE1 PHE A 13 -7.299 0.570 6.198 1.00 0.00 C ATOM 223 CE2 PHE A 13 -7.630 -1.668 7.072 1.00 0.00 C ATOM 224 CZ PHE A 13 -7.918 -0.298 7.106 1.00 0.00 C ATOM 0 H PHE A 13 -4.174 -3.459 2.731 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.875 -2.589 3.141 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.626 -2.725 4.599 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.358 -1.103 3.993 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.914 0.738 4.557 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.499 -3.226 6.106 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.521 1.627 6.224 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.108 -2.338 7.772 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.617 0.089 7.832 1.00 0.00 H new ATOM 234 N LEU A 14 -4.937 -0.525 1.528 1.00 0.00 N ATOM 235 CA LEU A 14 -4.949 0.666 0.641 1.00 0.00 C ATOM 236 C LEU A 14 -5.968 0.464 -0.469 1.00 0.00 C ATOM 237 O LEU A 14 -6.578 1.398 -0.952 1.00 0.00 O ATOM 238 CB LEU A 14 -3.536 0.747 0.068 1.00 0.00 C ATOM 239 CG LEU A 14 -2.705 1.726 0.895 1.00 0.00 C ATOM 240 CD1 LEU A 14 -1.256 1.240 0.954 1.00 0.00 C ATOM 241 CD2 LEU A 14 -2.755 3.109 0.243 1.00 0.00 C ATOM 0 H LEU A 14 -4.017 -0.941 1.674 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.222 1.580 1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.071 -0.239 0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.572 1.072 -0.972 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.108 1.785 1.906 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.662 1.938 1.544 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.222 0.253 1.416 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.850 1.182 -0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.163 3.810 0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.350 3.050 -0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.788 3.454 0.200 1.00 0.00 H new ATOM 253 N HIS A 15 -6.166 -0.755 -0.866 1.00 0.00 N ATOM 254 CA HIS A 15 -7.156 -1.033 -1.937 1.00 0.00 C ATOM 255 C HIS A 15 -8.557 -0.933 -1.359 1.00 0.00 C ATOM 256 O HIS A 15 -9.424 -0.269 -1.892 1.00 0.00 O ATOM 257 CB HIS A 15 -6.850 -2.456 -2.392 1.00 0.00 C ATOM 258 CG HIS A 15 -7.212 -2.608 -3.844 1.00 0.00 C ATOM 259 ND1 HIS A 15 -8.291 -1.947 -4.409 1.00 0.00 N ATOM 260 CD2 HIS A 15 -6.644 -3.337 -4.860 1.00 0.00 C ATOM 261 CE1 HIS A 15 -8.339 -2.289 -5.710 1.00 0.00 C ATOM 262 NE2 HIS A 15 -7.358 -3.133 -6.038 1.00 0.00 N ATOM 0 H HIS A 15 -5.685 -1.574 -0.495 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.099 -0.330 -2.768 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.793 -2.677 -2.245 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.411 -3.170 -1.790 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.776 -3.972 -4.760 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.081 -1.925 -6.405 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.172 -3.541 -6.954 1.00 0.00 H new ATOM 270 N SER A 16 -8.772 -1.572 -0.256 1.00 0.00 N ATOM 271 CA SER A 16 -10.108 -1.508 0.395 1.00 0.00 C ATOM 272 C SER A 16 -10.340 -0.095 0.917 1.00 0.00 C ATOM 273 O SER A 16 -11.454 0.321 1.164 1.00 0.00 O ATOM 274 CB SER A 16 -10.049 -2.514 1.542 1.00 0.00 C ATOM 275 OG SER A 16 -9.221 -3.607 1.166 1.00 0.00 O ATOM 0 H SER A 16 -8.079 -2.141 0.231 1.00 0.00 H new ATOM 0 HA SER A 16 -10.925 -1.742 -0.288 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.656 -2.037 2.440 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.051 -2.868 1.782 1.00 0.00 H new ATOM 0 HG SER A 16 -9.180 -4.254 1.901 1.00 0.00 H new ATOM 281 N ALA A 17 -9.285 0.652 1.063 1.00 0.00 N ATOM 282 CA ALA A 17 -9.422 2.054 1.541 1.00 0.00 C ATOM 283 C ALA A 17 -9.854 2.928 0.377 1.00 0.00 C ATOM 284 O ALA A 17 -10.598 3.876 0.529 1.00 0.00 O ATOM 285 CB ALA A 17 -8.034 2.457 2.026 1.00 0.00 C ATOM 0 H ALA A 17 -8.329 0.351 0.871 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.162 2.160 2.334 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.061 3.483 2.394 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.722 1.791 2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.325 2.386 1.201 1.00 0.00 H new ATOM 291 N LYS A 18 -9.408 2.589 -0.793 1.00 0.00 N ATOM 292 CA LYS A 18 -9.808 3.368 -1.991 1.00 0.00 C ATOM 293 C LYS A 18 -11.248 3.007 -2.347 1.00 0.00 C ATOM 294 O LYS A 18 -11.895 3.665 -3.137 1.00 0.00 O ATOM 295 CB LYS A 18 -8.844 2.933 -3.097 1.00 0.00 C ATOM 296 CG LYS A 18 -7.470 3.566 -2.858 1.00 0.00 C ATOM 297 CD LYS A 18 -6.421 2.847 -3.710 1.00 0.00 C ATOM 298 CE LYS A 18 -5.227 3.775 -3.947 1.00 0.00 C ATOM 299 NZ LYS A 18 -5.472 4.384 -5.285 1.00 0.00 N ATOM 0 H LYS A 18 -8.782 1.804 -0.973 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.763 4.446 -1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.758 1.847 -3.112 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.231 3.235 -4.070 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.497 4.625 -3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.205 3.498 -1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.093 1.937 -3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.856 2.547 -4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.161 4.539 -3.172 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.288 3.222 -3.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.694 5.034 -5.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.524 3.634 -6.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.369 4.910 -5.268 1.00 0.00 H new ATOM 313 N LYS A 19 -11.754 1.963 -1.746 1.00 0.00 N ATOM 314 CA LYS A 19 -13.157 1.544 -2.020 1.00 0.00 C ATOM 315 C LYS A 19 -14.111 2.312 -1.113 1.00 0.00 C ATOM 316 O LYS A 19 -15.240 2.595 -1.463 1.00 0.00 O ATOM 317 CB LYS A 19 -13.202 0.052 -1.692 1.00 0.00 C ATOM 318 CG LYS A 19 -14.173 -0.651 -2.643 1.00 0.00 C ATOM 319 CD LYS A 19 -15.197 -1.450 -1.831 1.00 0.00 C ATOM 320 CE LYS A 19 -14.506 -2.638 -1.157 1.00 0.00 C ATOM 321 NZ LYS A 19 -14.333 -3.649 -2.237 1.00 0.00 N ATOM 0 H LYS A 19 -11.253 1.381 -1.075 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.454 1.742 -3.050 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.206 -0.382 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.518 -0.095 -0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.682 0.083 -3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.626 -1.315 -3.312 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.658 -0.810 -1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.996 -1.803 -2.482 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.545 -2.346 -0.732 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.109 -3.033 -0.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.918 -4.483 -2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.626 -3.239 -3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.334 -3.932 -2.291 1.00 0.00 H new ATOM 335 N PHE A 20 -13.655 2.643 0.055 1.00 0.00 N ATOM 336 CA PHE A 20 -14.513 3.390 1.016 1.00 0.00 C ATOM 337 C PHE A 20 -14.169 4.881 0.989 1.00 0.00 C ATOM 338 O PHE A 20 -13.013 5.254 0.964 1.00 0.00 O ATOM 339 CB PHE A 20 -14.185 2.789 2.383 1.00 0.00 C ATOM 340 CG PHE A 20 -15.246 3.193 3.376 1.00 0.00 C ATOM 341 CD1 PHE A 20 -15.313 4.515 3.828 1.00 0.00 C ATOM 342 CD2 PHE A 20 -16.162 2.244 3.843 1.00 0.00 C ATOM 343 CE1 PHE A 20 -16.297 4.891 4.750 1.00 0.00 C ATOM 344 CE2 PHE A 20 -17.147 2.619 4.765 1.00 0.00 C ATOM 345 CZ PHE A 20 -17.215 3.942 5.218 1.00 0.00 C ATOM 0 H PHE A 20 -12.717 2.428 0.392 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.573 3.307 0.775 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.133 1.703 2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.207 3.134 2.719 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.605 5.246 3.466 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -16.109 1.224 3.493 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.348 5.911 5.100 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.854 1.887 5.127 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.975 4.231 5.928 1.00 0.00 H new HETATM 355 N NH2 A 21 -15.136 5.757 0.995 1.00 0.00 N TER 358 NH2 A 21