USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -107:sc= 0 (180deg=-0.118) 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+ -157:sc= -0.145 (180deg=-1.23!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 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 12.572 8.613 4.414 1.00 0.00 N ATOM 2 CA LYS A 1 13.187 7.333 3.957 1.00 0.00 C ATOM 3 C LYS A 1 12.475 6.826 2.700 1.00 0.00 C ATOM 4 O LYS A 1 11.265 6.724 2.659 1.00 0.00 O ATOM 5 CB LYS A 1 12.986 6.358 5.117 1.00 0.00 C ATOM 6 CG LYS A 1 14.340 6.027 5.748 1.00 0.00 C ATOM 7 CD LYS A 1 14.998 4.885 4.972 1.00 0.00 C ATOM 8 CE LYS A 1 15.441 3.791 5.948 1.00 0.00 C ATOM 9 NZ LYS A 1 16.926 3.898 5.996 1.00 0.00 N ATOM 0 H1 LYS A 1 13.062 8.949 5.268 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.657 9.327 3.663 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.567 8.457 4.631 1.00 0.00 H new ATOM 0 HA LYS A 1 14.240 7.449 3.702 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.323 6.796 5.863 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.507 5.446 4.760 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.983 6.907 5.737 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.207 5.743 6.792 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.298 4.475 4.244 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.857 5.258 4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.002 3.940 6.934 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.127 2.805 5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.305 3.179 6.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.316 3.745 5.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.195 4.845 6.332 1.00 0.00 H new ATOM 25 N ALA A 2 13.216 6.508 1.674 1.00 0.00 N ATOM 26 CA ALA A 2 12.580 6.009 0.422 1.00 0.00 C ATOM 27 C ALA A 2 13.213 4.681 0.000 1.00 0.00 C ATOM 28 O ALA A 2 13.860 4.588 -1.024 1.00 0.00 O ATOM 29 CB ALA A 2 12.858 7.091 -0.621 1.00 0.00 C ATOM 0 H ALA A 2 14.234 6.572 1.649 1.00 0.00 H new ATOM 0 HA ALA A 2 11.513 5.826 0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 2 12.420 6.798 -1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 2 12.418 8.033 -0.294 1.00 0.00 H new ATOM 0 HB3 ALA A 2 13.935 7.215 -0.739 1.00 0.00 H new ATOM 35 N LYS A 3 13.031 3.652 0.781 1.00 0.00 N ATOM 36 CA LYS A 3 13.622 2.331 0.424 1.00 0.00 C ATOM 37 C LYS A 3 12.731 1.197 0.938 1.00 0.00 C ATOM 38 O LYS A 3 12.953 0.654 2.002 1.00 0.00 O ATOM 39 CB LYS A 3 14.982 2.304 1.120 1.00 0.00 C ATOM 40 CG LYS A 3 16.011 1.635 0.206 1.00 0.00 C ATOM 41 CD LYS A 3 16.807 2.709 -0.539 1.00 0.00 C ATOM 42 CE LYS A 3 18.012 2.065 -1.228 1.00 0.00 C ATOM 43 NZ LYS A 3 19.050 1.959 -0.166 1.00 0.00 N ATOM 0 H LYS A 3 12.499 3.669 1.651 1.00 0.00 H new ATOM 0 HA LYS A 3 13.714 2.197 -0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 3 15.299 3.319 1.361 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.909 1.761 2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 3 16.684 1.011 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 3 15.509 0.980 -0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 3 16.173 3.201 -1.277 1.00 0.00 H new ATOM 0 HD3 LYS A 3 17.141 3.478 0.158 1.00 0.00 H new ATOM 0 HE2 LYS A 3 17.759 1.085 -1.632 1.00 0.00 H new ATOM 0 HE3 LYS A 3 18.361 2.673 -2.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.795 2.665 -0.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 18.615 2.132 0.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.466 1.006 -0.181 1.00 0.00 H new ATOM 57 N LEU A 4 11.724 0.836 0.191 1.00 0.00 N ATOM 58 CA LEU A 4 10.819 -0.263 0.637 1.00 0.00 C ATOM 59 C LEU A 4 10.025 -0.809 -0.552 1.00 0.00 C ATOM 60 O LEU A 4 8.899 -1.245 -0.411 1.00 0.00 O ATOM 61 CB LEU A 4 9.882 0.387 1.657 1.00 0.00 C ATOM 62 CG LEU A 4 9.175 1.581 1.013 1.00 0.00 C ATOM 63 CD1 LEU A 4 7.755 1.695 1.569 1.00 0.00 C ATOM 64 CD2 LEU A 4 9.949 2.862 1.332 1.00 0.00 C ATOM 0 H LEU A 4 11.488 1.254 -0.709 1.00 0.00 H new ATOM 0 HA LEU A 4 11.367 -1.103 1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.148 -0.339 2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.448 0.713 2.530 1.00 0.00 H new ATOM 0 HG LEU A 4 9.132 1.438 -0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.252 2.546 1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.202 0.783 1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.797 1.838 2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.447 3.714 0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.990 3.003 2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.962 2.783 0.937 1.00 0.00 H new ATOM 76 N PHE A 5 10.601 -0.786 -1.723 1.00 0.00 N ATOM 77 CA PHE A 5 9.880 -1.300 -2.920 1.00 0.00 C ATOM 78 C PHE A 5 10.340 -2.722 -3.247 1.00 0.00 C ATOM 79 O PHE A 5 10.797 -3.002 -4.337 1.00 0.00 O ATOM 80 CB PHE A 5 10.264 -0.340 -4.045 1.00 0.00 C ATOM 81 CG PHE A 5 9.155 0.661 -4.260 1.00 0.00 C ATOM 82 CD1 PHE A 5 7.833 0.224 -4.406 1.00 0.00 C ATOM 83 CD2 PHE A 5 9.450 2.029 -4.312 1.00 0.00 C ATOM 84 CE1 PHE A 5 6.807 1.155 -4.605 1.00 0.00 C ATOM 85 CE2 PHE A 5 8.424 2.960 -4.511 1.00 0.00 C ATOM 86 CZ PHE A 5 7.102 2.523 -4.658 1.00 0.00 C ATOM 0 H PHE A 5 11.541 -0.433 -1.902 1.00 0.00 H new ATOM 0 HA PHE A 5 8.802 -1.346 -2.768 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.190 0.177 -3.795 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.448 -0.896 -4.964 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.605 -0.831 -4.365 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.470 2.366 -4.198 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.787 0.818 -4.718 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.652 4.015 -4.551 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.310 3.241 -4.812 1.00 0.00 H new ATOM 96 N LYS A 6 10.216 -3.621 -2.313 1.00 0.00 N ATOM 97 CA LYS A 6 10.638 -5.026 -2.568 1.00 0.00 C ATOM 98 C LYS A 6 9.519 -5.984 -2.160 1.00 0.00 C ATOM 99 O LYS A 6 9.706 -7.183 -2.098 1.00 0.00 O ATOM 100 CB LYS A 6 11.874 -5.237 -1.692 1.00 0.00 C ATOM 101 CG LYS A 6 13.025 -5.763 -2.551 1.00 0.00 C ATOM 102 CD LYS A 6 13.909 -4.596 -2.991 1.00 0.00 C ATOM 103 CE LYS A 6 15.045 -5.119 -3.873 1.00 0.00 C ATOM 104 NZ LYS A 6 16.206 -5.274 -2.952 1.00 0.00 N ATOM 0 H LYS A 6 9.840 -3.444 -1.382 1.00 0.00 H new ATOM 0 HA LYS A 6 10.854 -5.212 -3.620 1.00 0.00 H new ATOM 0 HB2 LYS A 6 12.160 -4.299 -1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.650 -5.944 -0.893 1.00 0.00 H new ATOM 0 HG2 LYS A 6 13.614 -6.486 -1.986 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.632 -6.285 -3.424 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.316 -3.864 -3.539 1.00 0.00 H new ATOM 0 HD3 LYS A 6 14.317 -4.086 -2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.779 -6.069 -4.337 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.271 -4.422 -4.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 17.026 -5.630 -3.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.440 -4.353 -2.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.963 -5.948 -2.198 1.00 0.00 H new ATOM 118 N LYS A 7 8.356 -5.463 -1.880 1.00 0.00 N ATOM 119 CA LYS A 7 7.224 -6.346 -1.475 1.00 0.00 C ATOM 120 C LYS A 7 5.988 -5.506 -1.147 1.00 0.00 C ATOM 121 O LYS A 7 6.090 -4.391 -0.674 1.00 0.00 O ATOM 122 CB LYS A 7 7.721 -7.077 -0.227 1.00 0.00 C ATOM 123 CG LYS A 7 7.952 -8.553 -0.556 1.00 0.00 C ATOM 124 CD LYS A 7 9.040 -9.116 0.360 1.00 0.00 C ATOM 125 CE LYS A 7 8.469 -10.275 1.179 1.00 0.00 C ATOM 126 NZ LYS A 7 8.689 -11.484 0.337 1.00 0.00 N ATOM 0 H LYS A 7 8.140 -4.467 -1.914 1.00 0.00 H new ATOM 0 HA LYS A 7 6.936 -7.038 -2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.647 -6.624 0.128 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.991 -6.983 0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.027 -9.114 -0.427 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.248 -8.662 -1.599 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.888 -9.459 -0.233 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.411 -8.335 1.024 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.974 -10.366 2.141 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.410 -10.127 1.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.323 -12.323 0.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.191 -11.371 -0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.707 -11.603 0.160 1.00 0.00 H new ATOM 140 N ILE A 8 4.819 -6.032 -1.393 1.00 0.00 N ATOM 141 CA ILE A 8 3.581 -5.268 -1.098 1.00 0.00 C ATOM 142 C ILE A 8 2.645 -6.117 -0.226 1.00 0.00 C ATOM 143 O ILE A 8 2.906 -6.338 0.939 1.00 0.00 O ATOM 144 CB ILE A 8 2.979 -4.981 -2.476 1.00 0.00 C ATOM 145 CG1 ILE A 8 4.078 -4.428 -3.392 1.00 0.00 C ATOM 146 CG2 ILE A 8 1.849 -3.957 -2.338 1.00 0.00 C ATOM 147 CD1 ILE A 8 3.452 -3.711 -4.592 1.00 0.00 C ATOM 0 H ILE A 8 4.671 -6.961 -1.787 1.00 0.00 H new ATOM 0 HA ILE A 8 3.758 -4.347 -0.542 1.00 0.00 H new ATOM 0 HB ILE A 8 2.574 -5.898 -2.904 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.712 -3.737 -2.836 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.718 -5.240 -3.737 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.421 -3.753 -3.319 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.076 -4.355 -1.680 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.245 -3.033 -1.916 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.241 -3.322 -5.236 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.837 -4.413 -5.155 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.832 -2.887 -4.240 1.00 0.00 H new ATOM 159 N GLY A 9 1.564 -6.594 -0.772 1.00 0.00 N ATOM 160 CA GLY A 9 0.622 -7.425 0.029 1.00 0.00 C ATOM 161 C GLY A 9 -0.274 -6.520 0.864 1.00 0.00 C ATOM 162 O GLY A 9 -1.484 -6.628 0.850 1.00 0.00 O ATOM 0 H GLY A 9 1.290 -6.444 -1.743 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.016 -8.045 -0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.179 -8.101 0.678 1.00 0.00 H new ATOM 166 N ILE A 10 0.322 -5.634 1.592 1.00 0.00 N ATOM 167 CA ILE A 10 -0.464 -4.705 2.450 1.00 0.00 C ATOM 168 C ILE A 10 -0.513 -3.313 1.819 1.00 0.00 C ATOM 169 O ILE A 10 -1.205 -2.431 2.287 1.00 0.00 O ATOM 170 CB ILE A 10 0.293 -4.664 3.778 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.680 -6.090 4.197 1.00 0.00 C ATOM 172 CG2 ILE A 10 -0.593 -4.031 4.854 1.00 0.00 C ATOM 173 CD1 ILE A 10 -0.537 -6.813 4.781 1.00 0.00 C ATOM 0 H ILE A 10 1.333 -5.507 1.635 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.496 -5.031 2.575 1.00 0.00 H new ATOM 0 HB ILE A 10 1.198 -4.068 3.660 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.062 -6.640 3.337 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.482 -6.056 4.935 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.052 -4.002 5.800 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.858 -3.016 4.557 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.501 -4.623 4.973 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.253 -7.823 5.075 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.899 -6.269 5.653 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.326 -6.862 4.030 1.00 0.00 H new ATOM 185 N GLY A 11 0.216 -3.110 0.758 1.00 0.00 N ATOM 186 CA GLY A 11 0.211 -1.775 0.095 1.00 0.00 C ATOM 187 C GLY A 11 -1.185 -1.490 -0.445 1.00 0.00 C ATOM 188 O GLY A 11 -1.587 -0.355 -0.612 1.00 0.00 O ATOM 0 H GLY A 11 0.815 -3.810 0.321 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.504 -1.002 0.805 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.939 -1.756 -0.716 1.00 0.00 H new ATOM 192 N LYS A 12 -1.925 -2.521 -0.712 1.00 0.00 N ATOM 193 CA LYS A 12 -3.308 -2.345 -1.237 1.00 0.00 C ATOM 194 C LYS A 12 -4.285 -2.154 -0.072 1.00 0.00 C ATOM 195 O LYS A 12 -5.248 -1.421 -0.171 1.00 0.00 O ATOM 196 CB LYS A 12 -3.598 -3.642 -2.002 1.00 0.00 C ATOM 197 CG LYS A 12 -5.107 -3.902 -2.057 1.00 0.00 C ATOM 198 CD LYS A 12 -5.813 -2.703 -2.693 1.00 0.00 C ATOM 199 CE LYS A 12 -7.323 -2.830 -2.481 1.00 0.00 C ATOM 200 NZ LYS A 12 -7.653 -4.224 -2.893 1.00 0.00 N ATOM 0 H LYS A 12 -1.632 -3.490 -0.589 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.414 -1.469 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.197 -3.573 -3.013 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.096 -4.479 -1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.310 -4.804 -2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.493 -4.073 -1.052 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.449 -1.776 -2.250 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.587 -2.657 -3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.592 -2.652 -1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.869 -2.101 -3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.659 -4.281 -3.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.069 -4.492 -3.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.461 -4.874 -2.104 1.00 0.00 H new ATOM 214 N PHE A 13 -4.040 -2.806 1.031 1.00 0.00 N ATOM 215 CA PHE A 13 -4.949 -2.659 2.199 1.00 0.00 C ATOM 216 C PHE A 13 -5.169 -1.185 2.501 1.00 0.00 C ATOM 217 O PHE A 13 -6.257 -0.661 2.363 1.00 0.00 O ATOM 218 CB PHE A 13 -4.218 -3.348 3.351 1.00 0.00 C ATOM 219 CG PHE A 13 -5.198 -3.674 4.453 1.00 0.00 C ATOM 220 CD1 PHE A 13 -6.431 -4.259 4.141 1.00 0.00 C ATOM 221 CD2 PHE A 13 -4.874 -3.393 5.786 1.00 0.00 C ATOM 222 CE1 PHE A 13 -7.340 -4.562 5.161 1.00 0.00 C ATOM 223 CE2 PHE A 13 -5.783 -3.697 6.806 1.00 0.00 C ATOM 224 CZ PHE A 13 -7.016 -4.282 6.494 1.00 0.00 C ATOM 0 H PHE A 13 -3.249 -3.434 1.173 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.932 -3.096 2.025 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.738 -4.260 2.996 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.429 -2.700 3.733 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.681 -4.476 3.113 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.923 -2.942 6.027 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.292 -5.012 4.920 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.533 -3.480 7.834 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.717 -4.517 7.281 1.00 0.00 H new ATOM 234 N LEU A 14 -4.138 -0.513 2.898 1.00 0.00 N ATOM 235 CA LEU A 14 -4.267 0.939 3.200 1.00 0.00 C ATOM 236 C LEU A 14 -4.837 1.659 1.980 1.00 0.00 C ATOM 237 O LEU A 14 -5.360 2.754 2.069 1.00 0.00 O ATOM 238 CB LEU A 14 -2.847 1.419 3.506 1.00 0.00 C ATOM 239 CG LEU A 14 -2.036 1.487 2.210 1.00 0.00 C ATOM 240 CD1 LEU A 14 -1.945 2.940 1.741 1.00 0.00 C ATOM 241 CD2 LEU A 14 -0.626 0.947 2.463 1.00 0.00 C ATOM 0 H LEU A 14 -3.204 -0.903 3.029 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.937 1.137 4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.878 2.401 3.979 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.367 0.741 4.212 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.526 0.886 1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.367 2.989 0.818 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.948 3.328 1.563 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.455 3.540 2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.047 0.995 1.541 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.138 1.549 3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.688 -0.088 2.799 1.00 0.00 H new ATOM 253 N HIS A 15 -4.747 1.038 0.841 1.00 0.00 N ATOM 254 CA HIS A 15 -5.284 1.655 -0.397 1.00 0.00 C ATOM 255 C HIS A 15 -6.791 1.458 -0.456 1.00 0.00 C ATOM 256 O HIS A 15 -7.538 2.343 -0.825 1.00 0.00 O ATOM 257 CB HIS A 15 -4.602 0.894 -1.528 1.00 0.00 C ATOM 258 CG HIS A 15 -4.382 1.815 -2.697 1.00 0.00 C ATOM 259 ND1 HIS A 15 -5.410 2.189 -3.548 1.00 0.00 N ATOM 260 CD2 HIS A 15 -3.258 2.447 -3.168 1.00 0.00 C ATOM 261 CE1 HIS A 15 -4.888 3.010 -4.478 1.00 0.00 C ATOM 262 NE2 HIS A 15 -3.579 3.201 -4.292 1.00 0.00 N ATOM 0 H HIS A 15 -4.320 0.120 0.715 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.098 2.728 -0.452 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.649 0.491 -1.185 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.216 0.046 -1.831 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.273 2.370 -2.732 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.458 3.460 -5.277 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.950 3.776 -4.853 1.00 0.00 H new ATOM 270 N SER A 16 -7.236 0.300 -0.088 1.00 0.00 N ATOM 271 CA SER A 16 -8.700 0.022 -0.110 1.00 0.00 C ATOM 272 C SER A 16 -9.413 0.943 0.873 1.00 0.00 C ATOM 273 O SER A 16 -10.607 1.157 0.793 1.00 0.00 O ATOM 274 CB SER A 16 -8.842 -1.444 0.306 1.00 0.00 C ATOM 275 OG SER A 16 -9.516 -1.519 1.557 1.00 0.00 O ATOM 0 H SER A 16 -6.652 -0.474 0.230 1.00 0.00 H new ATOM 0 HA SER A 16 -9.144 0.198 -1.090 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.397 -1.996 -0.452 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.859 -1.908 0.382 1.00 0.00 H new ATOM 0 HG SER A 16 -9.609 -2.458 1.823 1.00 0.00 H new ATOM 281 N ALA A 17 -8.683 1.505 1.787 1.00 0.00 N ATOM 282 CA ALA A 17 -9.306 2.434 2.767 1.00 0.00 C ATOM 283 C ALA A 17 -9.475 3.794 2.117 1.00 0.00 C ATOM 284 O ALA A 17 -10.481 4.459 2.271 1.00 0.00 O ATOM 285 CB ALA A 17 -8.326 2.506 3.935 1.00 0.00 C ATOM 0 H ALA A 17 -7.679 1.363 1.900 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.290 2.103 3.101 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.720 3.175 4.700 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.191 1.511 4.359 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.366 2.883 3.582 1.00 0.00 H new ATOM 291 N LYS A 18 -8.503 4.193 1.364 1.00 0.00 N ATOM 292 CA LYS A 18 -8.598 5.496 0.662 1.00 0.00 C ATOM 293 C LYS A 18 -9.657 5.388 -0.431 1.00 0.00 C ATOM 294 O LYS A 18 -10.125 6.374 -0.965 1.00 0.00 O ATOM 295 CB LYS A 18 -7.214 5.731 0.057 1.00 0.00 C ATOM 296 CG LYS A 18 -6.181 5.865 1.178 1.00 0.00 C ATOM 297 CD LYS A 18 -6.558 7.040 2.082 1.00 0.00 C ATOM 298 CE LYS A 18 -6.735 8.302 1.234 1.00 0.00 C ATOM 299 NZ LYS A 18 -6.373 9.427 2.141 1.00 0.00 N ATOM 0 H LYS A 18 -7.641 3.673 1.201 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.882 6.317 1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.948 4.903 -0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.221 6.633 -0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.138 4.944 1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.188 6.021 0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.480 6.818 2.619 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.783 7.199 2.832 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.091 8.281 0.355 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.760 8.397 0.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.469 10.328 1.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.007 9.426 2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.390 9.313 2.460 1.00 0.00 H new ATOM 313 N LYS A 19 -10.042 4.185 -0.758 1.00 0.00 N ATOM 314 CA LYS A 19 -11.079 3.992 -1.809 1.00 0.00 C ATOM 315 C LYS A 19 -12.472 4.086 -1.191 1.00 0.00 C ATOM 316 O LYS A 19 -13.459 4.269 -1.877 1.00 0.00 O ATOM 317 CB LYS A 19 -10.830 2.590 -2.365 1.00 0.00 C ATOM 318 CG LYS A 19 -11.248 2.541 -3.836 1.00 0.00 C ATOM 319 CD LYS A 19 -11.548 1.095 -4.233 1.00 0.00 C ATOM 320 CE LYS A 19 -10.384 0.538 -5.055 1.00 0.00 C ATOM 321 NZ LYS A 19 -10.161 -0.834 -4.521 1.00 0.00 N ATOM 0 H LYS A 19 -9.682 3.326 -0.342 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.024 4.751 -2.590 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.776 2.331 -2.267 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.394 1.855 -1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.128 3.163 -3.996 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.454 2.945 -4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.701 0.487 -3.342 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.470 1.050 -4.812 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.626 0.514 -6.117 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.492 1.155 -4.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.376 -1.283 -5.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.926 -0.779 -3.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.025 -1.400 -4.645 1.00 0.00 H new ATOM 335 N PHE A 20 -12.557 3.960 0.100 1.00 0.00 N ATOM 336 CA PHE A 20 -13.883 4.040 0.773 1.00 0.00 C ATOM 337 C PHE A 20 -14.006 5.362 1.540 1.00 0.00 C ATOM 338 O PHE A 20 -14.991 5.607 2.207 1.00 0.00 O ATOM 339 CB PHE A 20 -13.899 2.852 1.735 1.00 0.00 C ATOM 340 CG PHE A 20 -15.320 2.371 1.942 1.00 0.00 C ATOM 341 CD1 PHE A 20 -16.402 3.214 1.654 1.00 0.00 C ATOM 342 CD2 PHE A 20 -15.553 1.078 2.426 1.00 0.00 C ATOM 343 CE1 PHE A 20 -17.714 2.763 1.851 1.00 0.00 C ATOM 344 CE2 PHE A 20 -16.864 0.628 2.621 1.00 0.00 C ATOM 345 CZ PHE A 20 -17.944 1.471 2.334 1.00 0.00 C ATOM 0 H PHE A 20 -11.764 3.804 0.722 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.714 4.007 0.069 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.287 2.043 1.337 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.462 3.142 2.691 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.225 4.212 1.280 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.720 0.427 2.649 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.548 3.413 1.630 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.042 -0.370 2.993 1.00 0.00 H new ATOM 0 HZ PHE A 20 -18.955 1.123 2.486 1.00 0.00 H new HETATM 355 N NH2 A 21 -13.037 6.233 1.469 1.00 0.00 N TER 358 NH2 A 21