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+ -172:sc= -0.0182 (180deg=-0.0973) USER MOD Single : A 1 LYS NZ :NH3+ -138:sc= -0.344 (180deg=-2.05!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0584 X(o=-0.058,f=0) USER MOD Single : A 16 SER OG : rot -91:sc= 0.22 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 16.653 -16.664 -6.796 1.00 0.00 N ATOM 2 CA LYS A 1 15.998 -15.331 -6.925 1.00 0.00 C ATOM 3 C LYS A 1 14.857 -15.397 -7.943 1.00 0.00 C ATOM 4 O LYS A 1 13.832 -14.764 -7.783 1.00 0.00 O ATOM 5 CB LYS A 1 17.100 -14.397 -7.423 1.00 0.00 C ATOM 6 CG LYS A 1 17.472 -13.409 -6.317 1.00 0.00 C ATOM 7 CD LYS A 1 18.718 -12.628 -6.735 1.00 0.00 C ATOM 8 CE LYS A 1 18.536 -11.150 -6.383 1.00 0.00 C ATOM 9 NZ LYS A 1 17.315 -10.722 -7.122 1.00 0.00 N ATOM 0 H1 LYS A 1 17.332 -16.642 -6.009 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.931 -17.389 -6.610 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.153 -16.892 -7.679 1.00 0.00 H new ATOM 0 HA LYS A 1 15.566 -14.992 -5.984 1.00 0.00 H new ATOM 0 HB2 LYS A 1 17.976 -14.975 -7.718 1.00 0.00 H new ATOM 0 HB3 LYS A 1 16.762 -13.858 -8.308 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.645 -12.724 -6.132 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.659 -13.942 -5.385 1.00 0.00 H new ATOM 0 HD2 LYS A 1 19.597 -13.028 -6.230 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.888 -12.740 -7.806 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.415 -11.013 -5.308 1.00 0.00 H new ATOM 0 HE3 LYS A 1 19.404 -10.563 -6.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.473 -9.782 -7.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.110 -11.405 -7.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.509 -10.680 -6.466 1.00 0.00 H new ATOM 25 N ALA A 2 15.031 -16.153 -8.990 1.00 0.00 N ATOM 26 CA ALA A 2 13.959 -16.255 -10.020 1.00 0.00 C ATOM 27 C ALA A 2 13.578 -14.858 -10.517 1.00 0.00 C ATOM 28 O ALA A 2 14.021 -13.858 -9.987 1.00 0.00 O ATOM 29 CB ALA A 2 12.778 -16.910 -9.303 1.00 0.00 C ATOM 0 H ALA A 2 15.868 -16.705 -9.178 1.00 0.00 H new ATOM 0 HA ALA A 2 14.273 -16.831 -10.890 1.00 0.00 H new ATOM 0 HB1 ALA A 2 11.946 -17.020 -9.998 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.075 -17.892 -8.935 1.00 0.00 H new ATOM 0 HB3 ALA A 2 12.470 -16.286 -8.464 1.00 0.00 H new ATOM 35 N LYS A 3 12.760 -14.780 -11.529 1.00 0.00 N ATOM 36 CA LYS A 3 12.352 -13.446 -12.054 1.00 0.00 C ATOM 37 C LYS A 3 10.858 -13.444 -12.384 1.00 0.00 C ATOM 38 O LYS A 3 10.460 -13.221 -13.511 1.00 0.00 O ATOM 39 CB LYS A 3 13.182 -13.243 -13.323 1.00 0.00 C ATOM 40 CG LYS A 3 13.181 -14.531 -14.149 1.00 0.00 C ATOM 41 CD LYS A 3 13.719 -14.241 -15.551 1.00 0.00 C ATOM 42 CE LYS A 3 14.913 -15.155 -15.838 1.00 0.00 C ATOM 43 NZ LYS A 3 14.563 -15.863 -17.101 1.00 0.00 N ATOM 0 H LYS A 3 12.356 -15.581 -12.015 1.00 0.00 H new ATOM 0 HA LYS A 3 12.520 -12.650 -11.329 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.771 -12.422 -13.911 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.204 -12.968 -13.061 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.796 -15.288 -13.662 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.170 -14.934 -14.212 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.937 -14.403 -16.293 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.020 -13.196 -15.628 1.00 0.00 H new ATOM 0 HE2 LYS A 3 15.832 -14.580 -15.950 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.075 -15.860 -15.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.335 -16.509 -17.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.688 -16.408 -16.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.421 -15.167 -17.861 1.00 0.00 H new ATOM 57 N LEU A 4 10.028 -13.687 -11.409 1.00 0.00 N ATOM 58 CA LEU A 4 8.560 -13.695 -11.667 1.00 0.00 C ATOM 59 C LEU A 4 7.813 -13.020 -10.514 1.00 0.00 C ATOM 60 O LEU A 4 6.599 -12.987 -10.486 1.00 0.00 O ATOM 61 CB LEU A 4 8.171 -15.173 -11.777 1.00 0.00 C ATOM 62 CG LEU A 4 8.709 -15.948 -10.572 1.00 0.00 C ATOM 63 CD1 LEU A 4 7.729 -15.824 -9.403 1.00 0.00 C ATOM 64 CD2 LEU A 4 8.864 -17.425 -10.946 1.00 0.00 C ATOM 0 H LEU A 4 10.301 -13.880 -10.445 1.00 0.00 H new ATOM 0 HA LEU A 4 8.302 -13.146 -12.573 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.086 -15.269 -11.827 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.571 -15.595 -12.699 1.00 0.00 H new ATOM 0 HG LEU A 4 9.676 -15.539 -10.281 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.114 -16.376 -8.546 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.613 -14.774 -9.135 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.762 -16.233 -9.694 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.247 -17.979 -10.089 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.895 -17.830 -11.236 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.561 -17.518 -11.779 1.00 0.00 H new ATOM 76 N PHE A 5 8.527 -12.473 -9.566 1.00 0.00 N ATOM 77 CA PHE A 5 7.857 -11.796 -8.427 1.00 0.00 C ATOM 78 C PHE A 5 6.850 -10.769 -8.948 1.00 0.00 C ATOM 79 O PHE A 5 7.016 -10.206 -10.013 1.00 0.00 O ATOM 80 CB PHE A 5 8.986 -11.113 -7.648 1.00 0.00 C ATOM 81 CG PHE A 5 9.987 -10.492 -8.595 1.00 0.00 C ATOM 82 CD1 PHE A 5 9.672 -9.311 -9.276 1.00 0.00 C ATOM 83 CD2 PHE A 5 11.231 -11.104 -8.792 1.00 0.00 C ATOM 84 CE1 PHE A 5 10.602 -8.741 -10.153 1.00 0.00 C ATOM 85 CE2 PHE A 5 12.161 -10.535 -9.670 1.00 0.00 C ATOM 86 CZ PHE A 5 11.846 -9.353 -10.351 1.00 0.00 C ATOM 0 H PHE A 5 9.547 -12.468 -9.535 1.00 0.00 H new ATOM 0 HA PHE A 5 7.301 -12.490 -7.798 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.571 -10.346 -6.994 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.486 -11.841 -7.008 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.712 -8.840 -9.125 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.473 -12.016 -8.266 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.360 -7.828 -10.677 1.00 0.00 H new ATOM 0 HE2 PHE A 5 13.120 -11.007 -9.822 1.00 0.00 H new ATOM 0 HZ PHE A 5 12.562 -8.913 -11.029 1.00 0.00 H new ATOM 96 N LYS A 6 5.801 -10.528 -8.211 1.00 0.00 N ATOM 97 CA LYS A 6 4.777 -9.546 -8.668 1.00 0.00 C ATOM 98 C LYS A 6 4.095 -8.891 -7.465 1.00 0.00 C ATOM 99 O LYS A 6 2.945 -9.154 -7.173 1.00 0.00 O ATOM 100 CB LYS A 6 3.769 -10.377 -9.465 1.00 0.00 C ATOM 101 CG LYS A 6 3.104 -9.500 -10.526 1.00 0.00 C ATOM 102 CD LYS A 6 2.947 -10.300 -11.821 1.00 0.00 C ATOM 103 CE LYS A 6 2.716 -9.340 -12.990 1.00 0.00 C ATOM 104 NZ LYS A 6 4.075 -9.054 -13.535 1.00 0.00 N ATOM 0 H LYS A 6 5.608 -10.969 -7.312 1.00 0.00 H new ATOM 0 HA LYS A 6 5.211 -8.742 -9.262 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.272 -11.220 -9.939 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.014 -10.791 -8.796 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.130 -9.161 -10.175 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.706 -8.609 -10.707 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.839 -10.900 -12.000 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.109 -10.992 -11.734 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.074 -9.789 -13.748 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.224 -8.426 -12.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.996 -8.401 -14.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.662 -8.620 -12.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.516 -9.941 -13.851 1.00 0.00 H new ATOM 118 N LYS A 7 4.794 -8.042 -6.763 1.00 0.00 N ATOM 119 CA LYS A 7 4.180 -7.375 -5.577 1.00 0.00 C ATOM 120 C LYS A 7 4.514 -5.880 -5.574 1.00 0.00 C ATOM 121 O LYS A 7 5.576 -5.472 -5.150 1.00 0.00 O ATOM 122 CB LYS A 7 4.809 -8.068 -4.368 1.00 0.00 C ATOM 123 CG LYS A 7 3.737 -8.867 -3.622 1.00 0.00 C ATOM 124 CD LYS A 7 4.039 -10.362 -3.738 1.00 0.00 C ATOM 125 CE LYS A 7 4.965 -10.789 -2.596 1.00 0.00 C ATOM 126 NZ LYS A 7 4.253 -11.912 -1.923 1.00 0.00 N ATOM 0 H LYS A 7 5.761 -7.781 -6.957 1.00 0.00 H new ATOM 0 HA LYS A 7 3.093 -7.454 -5.575 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.612 -8.730 -4.692 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.255 -7.328 -3.703 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.712 -8.571 -2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.753 -8.651 -4.038 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.112 -10.934 -3.701 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.508 -10.575 -4.699 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.937 -11.107 -2.974 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.146 -9.965 -1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.826 -12.259 -1.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.334 -11.578 -1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.101 -12.684 -2.603 1.00 0.00 H new ATOM 140 N ILE A 8 3.613 -5.060 -6.045 1.00 0.00 N ATOM 141 CA ILE A 8 3.877 -3.595 -6.067 1.00 0.00 C ATOM 142 C ILE A 8 2.618 -2.826 -5.660 1.00 0.00 C ATOM 143 O ILE A 8 2.603 -2.116 -4.674 1.00 0.00 O ATOM 144 CB ILE A 8 4.246 -3.287 -7.515 1.00 0.00 C ATOM 145 CG1 ILE A 8 5.297 -4.302 -7.993 1.00 0.00 C ATOM 146 CG2 ILE A 8 4.801 -1.862 -7.596 1.00 0.00 C ATOM 147 CD1 ILE A 8 6.189 -3.687 -9.081 1.00 0.00 C ATOM 0 H ILE A 8 2.706 -5.343 -6.415 1.00 0.00 H new ATOM 0 HA ILE A 8 4.665 -3.304 -5.372 1.00 0.00 H new ATOM 0 HB ILE A 8 3.367 -3.362 -8.155 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.910 -4.622 -7.151 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.801 -5.191 -8.382 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.067 -1.633 -8.628 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.044 -1.157 -7.252 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.687 -1.780 -6.966 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.926 -4.422 -9.406 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.574 -3.390 -9.931 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.701 -2.812 -8.680 1.00 0.00 H new ATOM 159 N GLY A 9 1.562 -2.959 -6.414 1.00 0.00 N ATOM 160 CA GLY A 9 0.305 -2.233 -6.074 1.00 0.00 C ATOM 161 C GLY A 9 -0.382 -2.912 -4.889 1.00 0.00 C ATOM 162 O GLY A 9 -1.427 -2.486 -4.440 1.00 0.00 O ATOM 0 H GLY A 9 1.515 -3.539 -7.252 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.529 -1.195 -5.830 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.363 -2.221 -6.935 1.00 0.00 H new ATOM 166 N ILE A 10 0.192 -3.966 -4.376 1.00 0.00 N ATOM 167 CA ILE A 10 -0.440 -4.662 -3.218 1.00 0.00 C ATOM 168 C ILE A 10 -0.483 -3.733 -2.005 1.00 0.00 C ATOM 169 O ILE A 10 -1.127 -4.015 -1.014 1.00 0.00 O ATOM 170 CB ILE A 10 0.447 -5.879 -2.938 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.832 -6.568 -4.256 1.00 0.00 C ATOM 172 CG2 ILE A 10 -0.317 -6.870 -2.057 1.00 0.00 C ATOM 173 CD1 ILE A 10 -0.379 -6.618 -5.193 1.00 0.00 C ATOM 0 H ILE A 10 1.067 -4.374 -4.706 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.468 -4.957 -3.429 1.00 0.00 H new ATOM 0 HB ILE A 10 1.353 -5.549 -2.429 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.650 -6.028 -4.733 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.190 -7.578 -4.057 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.312 -7.738 -1.856 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.584 -6.389 -1.116 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.223 -7.190 -2.571 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.098 -7.108 -6.125 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.184 -7.178 -4.717 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.718 -5.604 -5.404 1.00 0.00 H new ATOM 185 N GLY A 11 0.195 -2.624 -2.082 1.00 0.00 N ATOM 186 CA GLY A 11 0.195 -1.668 -0.939 1.00 0.00 C ATOM 187 C GLY A 11 -1.034 -0.771 -1.026 1.00 0.00 C ATOM 188 O GLY A 11 -1.677 -0.469 -0.040 1.00 0.00 O ATOM 0 H GLY A 11 0.750 -2.337 -2.888 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.194 -2.213 0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.102 -1.063 -0.957 1.00 0.00 H new ATOM 192 N LYS A 12 -1.363 -0.350 -2.207 1.00 0.00 N ATOM 193 CA LYS A 12 -2.555 0.527 -2.393 1.00 0.00 C ATOM 194 C LYS A 12 -3.818 -0.330 -2.519 1.00 0.00 C ATOM 195 O LYS A 12 -4.883 0.158 -2.844 1.00 0.00 O ATOM 196 CB LYS A 12 -2.286 1.284 -3.695 1.00 0.00 C ATOM 197 CG LYS A 12 -1.842 2.712 -3.375 1.00 0.00 C ATOM 198 CD LYS A 12 -0.323 2.741 -3.196 1.00 0.00 C ATOM 199 CE LYS A 12 0.252 3.968 -3.907 1.00 0.00 C ATOM 200 NZ LYS A 12 1.465 3.468 -4.613 1.00 0.00 N ATOM 0 H LYS A 12 -0.856 -0.575 -3.063 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.711 1.205 -1.554 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.515 0.773 -4.272 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.186 1.301 -4.310 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.138 3.386 -4.179 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.333 3.063 -2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.072 2.771 -2.136 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.119 1.831 -3.603 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.467 4.391 -4.608 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.505 4.754 -3.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.917 4.252 -5.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.134 3.077 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.192 2.725 -5.288 1.00 0.00 H new ATOM 214 N PHE A 13 -3.702 -1.605 -2.269 1.00 0.00 N ATOM 215 CA PHE A 13 -4.885 -2.508 -2.376 1.00 0.00 C ATOM 216 C PHE A 13 -6.053 -1.981 -1.533 1.00 0.00 C ATOM 217 O PHE A 13 -6.771 -1.087 -1.940 1.00 0.00 O ATOM 218 CB PHE A 13 -4.389 -3.860 -1.853 1.00 0.00 C ATOM 219 CG PHE A 13 -5.490 -4.897 -1.950 1.00 0.00 C ATOM 220 CD1 PHE A 13 -6.658 -4.625 -2.678 1.00 0.00 C ATOM 221 CD2 PHE A 13 -5.338 -6.135 -1.312 1.00 0.00 C ATOM 222 CE1 PHE A 13 -7.670 -5.588 -2.765 1.00 0.00 C ATOM 223 CE2 PHE A 13 -6.351 -7.098 -1.401 1.00 0.00 C ATOM 224 CZ PHE A 13 -7.516 -6.826 -2.128 1.00 0.00 C ATOM 0 H PHE A 13 -2.834 -2.064 -1.993 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.261 -2.578 -3.397 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.522 -4.185 -2.429 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.064 -3.760 -0.817 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.776 -3.672 -3.172 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.439 -6.347 -0.751 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.570 -5.376 -3.323 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.233 -8.052 -0.908 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.296 -7.570 -2.198 1.00 0.00 H new ATOM 234 N LEU A 14 -6.256 -2.531 -0.370 1.00 0.00 N ATOM 235 CA LEU A 14 -7.382 -2.070 0.496 1.00 0.00 C ATOM 236 C LEU A 14 -7.134 -0.646 0.994 1.00 0.00 C ATOM 237 O LEU A 14 -7.971 -0.051 1.642 1.00 0.00 O ATOM 238 CB LEU A 14 -7.406 -3.049 1.670 1.00 0.00 C ATOM 239 CG LEU A 14 -6.092 -2.946 2.444 1.00 0.00 C ATOM 240 CD1 LEU A 14 -6.267 -1.987 3.624 1.00 0.00 C ATOM 241 CD2 LEU A 14 -5.700 -4.329 2.965 1.00 0.00 C ATOM 0 H LEU A 14 -5.690 -3.283 0.022 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.329 -2.051 -0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.246 -2.825 2.327 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.548 -4.067 1.306 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.310 -2.570 1.784 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.330 -1.914 4.176 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.548 -1.001 3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.049 -2.362 4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.763 -4.258 3.517 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.482 -4.705 3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.575 -5.012 2.125 1.00 0.00 H new ATOM 253 N HIS A 15 -5.995 -0.090 0.693 1.00 0.00 N ATOM 254 CA HIS A 15 -5.704 1.296 1.147 1.00 0.00 C ATOM 255 C HIS A 15 -6.693 2.261 0.495 1.00 0.00 C ATOM 256 O HIS A 15 -7.379 3.008 1.159 1.00 0.00 O ATOM 257 CB HIS A 15 -4.283 1.573 0.666 1.00 0.00 C ATOM 258 CG HIS A 15 -3.638 2.599 1.558 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.100 3.778 1.062 1.00 0.00 N ATOM 260 CD2 HIS A 15 -3.437 2.638 2.915 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.608 4.469 2.107 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.787 3.820 3.260 1.00 0.00 N ATOM 0 H HIS A 15 -5.254 -0.536 0.152 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.795 1.418 2.226 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.700 0.652 0.674 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.300 1.931 -0.363 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.738 1.868 3.610 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.127 5.432 2.023 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.508 4.124 4.193 1.00 0.00 H new ATOM 270 N SER A 16 -6.773 2.242 -0.807 1.00 0.00 N ATOM 271 CA SER A 16 -7.722 3.152 -1.512 1.00 0.00 C ATOM 272 C SER A 16 -9.167 2.737 -1.230 1.00 0.00 C ATOM 273 O SER A 16 -10.104 3.393 -1.642 1.00 0.00 O ATOM 274 CB SER A 16 -7.403 2.988 -2.998 1.00 0.00 C ATOM 275 OG SER A 16 -7.583 1.628 -3.370 1.00 0.00 O ATOM 0 H SER A 16 -6.222 1.635 -1.414 1.00 0.00 H new ATOM 0 HA SER A 16 -7.618 4.186 -1.182 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.053 3.629 -3.594 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.378 3.299 -3.198 1.00 0.00 H new ATOM 0 HG SER A 16 -6.737 1.145 -3.264 1.00 0.00 H new ATOM 281 N ALA A 17 -9.358 1.653 -0.532 1.00 0.00 N ATOM 282 CA ALA A 17 -10.743 1.198 -0.223 1.00 0.00 C ATOM 283 C ALA A 17 -11.292 1.952 0.992 1.00 0.00 C ATOM 284 O ALA A 17 -12.377 2.500 0.954 1.00 0.00 O ATOM 285 CB ALA A 17 -10.610 -0.293 0.085 1.00 0.00 C ATOM 0 H ALA A 17 -8.614 1.061 -0.161 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.432 1.384 -1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.591 -0.704 0.323 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.202 -0.809 -0.784 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.942 -0.431 0.936 1.00 0.00 H new ATOM 291 N LYS A 18 -10.556 1.985 2.070 1.00 0.00 N ATOM 292 CA LYS A 18 -11.045 2.704 3.283 1.00 0.00 C ATOM 293 C LYS A 18 -10.650 4.177 3.222 1.00 0.00 C ATOM 294 O LYS A 18 -11.271 5.027 3.829 1.00 0.00 O ATOM 295 CB LYS A 18 -10.363 2.010 4.464 1.00 0.00 C ATOM 296 CG LYS A 18 -11.380 1.802 5.588 1.00 0.00 C ATOM 297 CD LYS A 18 -11.415 3.043 6.484 1.00 0.00 C ATOM 298 CE LYS A 18 -11.251 2.622 7.948 1.00 0.00 C ATOM 299 NZ LYS A 18 -11.003 3.887 8.698 1.00 0.00 N ATOM 0 H LYS A 18 -9.640 1.547 2.164 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.131 2.673 3.368 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.952 1.051 4.148 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.528 2.613 4.821 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.369 1.616 5.168 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.113 0.924 6.176 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.618 3.731 6.201 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.357 3.574 6.351 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.145 2.117 8.314 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.421 1.926 8.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.881 3.673 9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.142 4.343 8.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.813 4.528 8.575 1.00 0.00 H new ATOM 313 N LYS A 19 -9.626 4.483 2.489 1.00 0.00 N ATOM 314 CA LYS A 19 -9.183 5.902 2.376 1.00 0.00 C ATOM 315 C LYS A 19 -10.059 6.643 1.363 1.00 0.00 C ATOM 316 O LYS A 19 -10.347 7.814 1.513 1.00 0.00 O ATOM 317 CB LYS A 19 -7.738 5.826 1.881 1.00 0.00 C ATOM 318 CG LYS A 19 -6.899 6.905 2.567 1.00 0.00 C ATOM 319 CD LYS A 19 -5.899 7.488 1.564 1.00 0.00 C ATOM 320 CE LYS A 19 -4.695 8.064 2.315 1.00 0.00 C ATOM 321 NZ LYS A 19 -4.349 9.318 1.588 1.00 0.00 N ATOM 0 H LYS A 19 -9.070 3.812 1.958 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.261 6.439 3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.323 4.840 2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.707 5.960 0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.546 7.693 2.952 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.370 6.481 3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.571 6.714 0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.377 8.267 0.970 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.941 8.267 3.357 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.859 7.365 2.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.532 9.770 2.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.113 9.093 0.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.161 9.967 1.610 1.00 0.00 H new ATOM 335 N PHE A 20 -10.483 5.968 0.330 1.00 0.00 N ATOM 336 CA PHE A 20 -11.337 6.627 -0.695 1.00 0.00 C ATOM 337 C PHE A 20 -12.720 5.971 -0.730 1.00 0.00 C ATOM 338 O PHE A 20 -12.948 5.034 -1.469 1.00 0.00 O ATOM 339 CB PHE A 20 -10.599 6.403 -2.015 1.00 0.00 C ATOM 340 CG PHE A 20 -11.020 7.450 -3.018 1.00 0.00 C ATOM 341 CD1 PHE A 20 -12.270 7.361 -3.643 1.00 0.00 C ATOM 342 CD2 PHE A 20 -10.160 8.511 -3.324 1.00 0.00 C ATOM 343 CE1 PHE A 20 -12.658 8.333 -4.573 1.00 0.00 C ATOM 344 CE2 PHE A 20 -10.548 9.484 -4.253 1.00 0.00 C ATOM 345 CZ PHE A 20 -11.797 9.395 -4.877 1.00 0.00 C ATOM 0 H PHE A 20 -10.273 4.986 0.152 1.00 0.00 H new ATOM 0 HA PHE A 20 -11.497 7.686 -0.490 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -9.522 6.453 -1.854 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -10.818 5.407 -2.401 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -12.935 6.543 -3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -9.196 8.579 -2.843 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.621 8.264 -5.056 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -9.884 10.303 -4.488 1.00 0.00 H new ATOM 0 HZ PHE A 20 -12.097 10.145 -5.593 1.00 0.00 H new HETATM 355 N NH2 A 21 -13.660 6.426 0.052 1.00 0.00 N TER 358 NH2 A 21