USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=5 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+ 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+ 172:sc= -0.011 (180deg=-0.126) USER MOD Single : A 12 LYS NZ :NH3+ -150:sc= -0.0458 (180deg=-0.432) 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= 0.0233 USER MOD Single : A 18 LYS NZ :NH3+ -135:sc= 0.902 (180deg=-0.716) USER MOD Single : A 19 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.0694) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.366 -9.982 5.265 1.00 0.00 N ATOM 2 CA LYS A 1 -4.311 -10.672 6.060 1.00 0.00 C ATOM 3 C LYS A 1 -3.488 -11.596 5.159 1.00 0.00 C ATOM 4 O LYS A 1 -3.465 -12.797 5.340 1.00 0.00 O ATOM 5 CB LYS A 1 -5.071 -11.483 7.109 1.00 0.00 C ATOM 6 CG LYS A 1 -4.617 -11.063 8.508 1.00 0.00 C ATOM 7 CD LYS A 1 -3.215 -11.614 8.782 1.00 0.00 C ATOM 8 CE LYS A 1 -2.300 -10.480 9.253 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.980 -10.762 8.624 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.918 -9.358 5.888 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.921 -9.416 4.514 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.997 -10.690 4.837 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.613 -9.970 6.516 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.144 -11.323 7.000 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.891 -12.548 6.961 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.613 -9.976 8.589 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.317 -11.436 9.255 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.262 -12.395 9.540 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.810 -12.070 7.879 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.685 -9.508 8.944 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.223 -10.461 10.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.299 -10.026 8.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.635 -11.690 8.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.083 -10.767 7.589 1.00 0.00 H new ATOM 25 N ALA A 2 -2.813 -11.045 4.188 1.00 0.00 N ATOM 26 CA ALA A 2 -1.992 -11.892 3.275 1.00 0.00 C ATOM 27 C ALA A 2 -0.970 -11.027 2.532 1.00 0.00 C ATOM 28 O ALA A 2 -1.310 -10.281 1.636 1.00 0.00 O ATOM 29 CB ALA A 2 -2.993 -12.497 2.289 1.00 0.00 C ATOM 0 H ALA A 2 -2.794 -10.045 3.987 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.434 -12.658 3.813 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.465 -13.136 1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.728 -13.089 2.834 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.500 -11.698 1.748 1.00 0.00 H new ATOM 35 N LYS A 3 0.280 -11.120 2.894 1.00 0.00 N ATOM 36 CA LYS A 3 1.314 -10.299 2.199 1.00 0.00 C ATOM 37 C LYS A 3 2.612 -11.097 2.035 1.00 0.00 C ATOM 38 O LYS A 3 3.636 -10.755 2.593 1.00 0.00 O ATOM 39 CB LYS A 3 1.534 -9.085 3.104 1.00 0.00 C ATOM 40 CG LYS A 3 1.165 -7.809 2.341 1.00 0.00 C ATOM 41 CD LYS A 3 1.468 -6.584 3.207 1.00 0.00 C ATOM 42 CE LYS A 3 0.151 -5.933 3.646 1.00 0.00 C ATOM 43 NZ LYS A 3 0.338 -5.592 5.085 1.00 0.00 N ATOM 0 H LYS A 3 0.630 -11.725 3.637 1.00 0.00 H new ATOM 0 HA LYS A 3 1.000 -10.006 1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.925 -9.173 4.004 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.574 -9.041 3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.728 -7.756 1.409 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.108 -7.826 2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.050 -6.877 4.080 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.071 -5.869 2.647 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.063 -5.042 3.056 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.689 -6.615 3.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.526 -5.143 5.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.532 -6.459 5.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.138 -4.936 5.185 1.00 0.00 H new ATOM 57 N LEU A 4 2.577 -12.152 1.268 1.00 0.00 N ATOM 58 CA LEU A 4 3.810 -12.968 1.059 1.00 0.00 C ATOM 59 C LEU A 4 4.025 -13.218 -0.437 1.00 0.00 C ATOM 60 O LEU A 4 4.924 -13.932 -0.836 1.00 0.00 O ATOM 61 CB LEU A 4 3.552 -14.285 1.803 1.00 0.00 C ATOM 62 CG LEU A 4 2.666 -15.202 0.952 1.00 0.00 C ATOM 63 CD1 LEU A 4 3.511 -16.340 0.374 1.00 0.00 C ATOM 64 CD2 LEU A 4 1.554 -15.788 1.824 1.00 0.00 C ATOM 0 H LEU A 4 1.748 -12.486 0.776 1.00 0.00 H new ATOM 0 HA LEU A 4 4.706 -12.469 1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.498 -14.780 2.022 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.069 -14.084 2.759 1.00 0.00 H new ATOM 0 HG LEU A 4 2.227 -14.626 0.137 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.880 -16.991 -0.231 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.304 -15.925 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.951 -16.916 1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.923 -16.440 1.220 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.995 -16.363 2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.950 -14.979 2.236 1.00 0.00 H new ATOM 76 N PHE A 5 3.201 -12.635 -1.267 1.00 0.00 N ATOM 77 CA PHE A 5 3.343 -12.832 -2.732 1.00 0.00 C ATOM 78 C PHE A 5 4.489 -11.973 -3.272 1.00 0.00 C ATOM 79 O PHE A 5 5.356 -11.543 -2.537 1.00 0.00 O ATOM 80 CB PHE A 5 2.009 -12.354 -3.300 1.00 0.00 C ATOM 81 CG PHE A 5 0.977 -13.446 -3.167 1.00 0.00 C ATOM 82 CD1 PHE A 5 1.301 -14.767 -3.503 1.00 0.00 C ATOM 83 CD2 PHE A 5 -0.308 -13.134 -2.710 1.00 0.00 C ATOM 84 CE1 PHE A 5 0.337 -15.774 -3.380 1.00 0.00 C ATOM 85 CE2 PHE A 5 -1.270 -14.141 -2.588 1.00 0.00 C ATOM 86 CZ PHE A 5 -0.949 -15.462 -2.923 1.00 0.00 C ATOM 0 H PHE A 5 2.431 -12.027 -0.987 1.00 0.00 H new ATOM 0 HA PHE A 5 3.569 -13.864 -3.000 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.677 -11.461 -2.771 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.127 -12.078 -4.348 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.293 -15.008 -3.856 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.557 -12.115 -2.452 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.585 -16.793 -3.638 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.262 -13.900 -2.235 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.693 -16.239 -2.829 1.00 0.00 H new ATOM 96 N LYS A 6 4.496 -11.715 -4.551 1.00 0.00 N ATOM 97 CA LYS A 6 5.579 -10.880 -5.138 1.00 0.00 C ATOM 98 C LYS A 6 4.967 -9.767 -5.993 1.00 0.00 C ATOM 99 O LYS A 6 5.371 -9.540 -7.117 1.00 0.00 O ATOM 100 CB LYS A 6 6.392 -11.841 -6.006 1.00 0.00 C ATOM 101 CG LYS A 6 7.869 -11.450 -5.954 1.00 0.00 C ATOM 102 CD LYS A 6 8.623 -12.168 -7.073 1.00 0.00 C ATOM 103 CE LYS A 6 8.491 -13.681 -6.885 1.00 0.00 C ATOM 104 NZ LYS A 6 8.792 -14.264 -8.222 1.00 0.00 N ATOM 0 H LYS A 6 3.797 -12.048 -5.215 1.00 0.00 H new ATOM 0 HA LYS A 6 6.197 -10.400 -4.379 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.263 -12.864 -5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.033 -11.811 -7.035 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.975 -10.371 -6.063 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.293 -11.716 -4.986 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.222 -11.875 -8.043 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.674 -11.879 -7.062 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.186 -14.047 -6.129 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.489 -13.951 -6.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.721 -15.300 -8.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.110 -13.903 -8.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.755 -13.996 -8.509 1.00 0.00 H new ATOM 118 N LYS A 7 3.992 -9.074 -5.467 1.00 0.00 N ATOM 119 CA LYS A 7 3.350 -7.976 -6.246 1.00 0.00 C ATOM 120 C LYS A 7 3.249 -6.708 -5.393 1.00 0.00 C ATOM 121 O LYS A 7 3.504 -6.725 -4.206 1.00 0.00 O ATOM 122 CB LYS A 7 1.956 -8.500 -6.593 1.00 0.00 C ATOM 123 CG LYS A 7 2.052 -9.446 -7.790 1.00 0.00 C ATOM 124 CD LYS A 7 0.694 -10.110 -8.025 1.00 0.00 C ATOM 125 CE LYS A 7 0.073 -9.562 -9.312 1.00 0.00 C ATOM 126 NZ LYS A 7 -1.231 -8.978 -8.888 1.00 0.00 N ATOM 0 H LYS A 7 3.613 -9.221 -4.532 1.00 0.00 H new ATOM 0 HA LYS A 7 3.922 -7.714 -7.136 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.528 -9.022 -5.737 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.290 -7.669 -6.825 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.358 -8.895 -8.679 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.813 -10.205 -7.608 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.814 -11.191 -8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.033 -9.919 -7.180 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.713 -8.808 -9.770 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.069 -10.352 -10.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.656 -8.463 -9.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.871 -9.740 -8.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.077 -8.323 -8.095 1.00 0.00 H new ATOM 140 N ILE A 8 2.888 -5.604 -5.993 1.00 0.00 N ATOM 141 CA ILE A 8 2.783 -4.332 -5.225 1.00 0.00 C ATOM 142 C ILE A 8 1.417 -3.675 -5.457 1.00 0.00 C ATOM 143 O ILE A 8 1.031 -2.767 -4.749 1.00 0.00 O ATOM 144 CB ILE A 8 3.900 -3.446 -5.782 1.00 0.00 C ATOM 145 CG1 ILE A 8 5.170 -4.284 -5.969 1.00 0.00 C ATOM 146 CG2 ILE A 8 4.174 -2.298 -4.805 1.00 0.00 C ATOM 147 CD1 ILE A 8 6.352 -3.369 -6.301 1.00 0.00 C ATOM 0 H ILE A 8 2.661 -5.530 -6.985 1.00 0.00 H new ATOM 0 HA ILE A 8 2.877 -4.492 -4.151 1.00 0.00 H new ATOM 0 HB ILE A 8 3.596 -3.034 -6.744 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.380 -4.850 -5.061 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.024 -5.009 -6.770 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.969 -1.666 -5.200 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.269 -1.705 -4.678 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.479 -2.705 -3.841 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.252 -3.970 -6.433 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.142 -2.823 -7.221 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.505 -2.661 -5.486 1.00 0.00 H new ATOM 159 N GLY A 9 0.686 -4.117 -6.444 1.00 0.00 N ATOM 160 CA GLY A 9 -0.647 -3.502 -6.712 1.00 0.00 C ATOM 161 C GLY A 9 -1.679 -4.056 -5.733 1.00 0.00 C ATOM 162 O GLY A 9 -2.731 -3.485 -5.531 1.00 0.00 O ATOM 0 H GLY A 9 0.952 -4.874 -7.074 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.584 -2.418 -6.613 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.955 -3.712 -7.736 1.00 0.00 H new ATOM 166 N ILE A 10 -1.381 -5.164 -5.124 1.00 0.00 N ATOM 167 CA ILE A 10 -2.340 -5.764 -4.153 1.00 0.00 C ATOM 168 C ILE A 10 -2.164 -5.124 -2.775 1.00 0.00 C ATOM 169 O ILE A 10 -2.909 -5.397 -1.854 1.00 0.00 O ATOM 170 CB ILE A 10 -1.978 -7.248 -4.110 1.00 0.00 C ATOM 171 CG1 ILE A 10 -2.144 -7.844 -5.509 1.00 0.00 C ATOM 172 CG2 ILE A 10 -2.903 -7.976 -3.132 1.00 0.00 C ATOM 173 CD1 ILE A 10 -1.989 -9.365 -5.442 1.00 0.00 C ATOM 0 H ILE A 10 -0.513 -5.684 -5.255 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.379 -5.607 -4.443 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.946 -7.363 -3.780 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.124 -7.586 -5.911 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.401 -7.422 -6.185 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.642 -9.034 -3.104 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.789 -7.547 -2.136 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.937 -7.866 -3.459 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.108 -9.787 -6.440 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.999 -9.613 -5.058 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.749 -9.779 -4.780 1.00 0.00 H new ATOM 185 N GLY A 11 -1.182 -4.282 -2.626 1.00 0.00 N ATOM 186 CA GLY A 11 -0.957 -3.630 -1.302 1.00 0.00 C ATOM 187 C GLY A 11 -1.593 -2.241 -1.284 1.00 0.00 C ATOM 188 O GLY A 11 -1.976 -1.734 -0.248 1.00 0.00 O ATOM 0 H GLY A 11 -0.525 -4.016 -3.360 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.384 -4.244 -0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.112 -3.551 -1.104 1.00 0.00 H new ATOM 192 N LYS A 12 -1.708 -1.624 -2.421 1.00 0.00 N ATOM 193 CA LYS A 12 -2.325 -0.265 -2.478 1.00 0.00 C ATOM 194 C LYS A 12 -3.848 -0.379 -2.609 1.00 0.00 C ATOM 195 O LYS A 12 -4.541 0.601 -2.805 1.00 0.00 O ATOM 196 CB LYS A 12 -1.716 0.402 -3.714 1.00 0.00 C ATOM 197 CG LYS A 12 -2.351 -0.174 -4.980 1.00 0.00 C ATOM 198 CD LYS A 12 -3.145 0.921 -5.697 1.00 0.00 C ATOM 199 CE LYS A 12 -3.313 0.553 -7.173 1.00 0.00 C ATOM 200 NZ LYS A 12 -1.995 0.856 -7.798 1.00 0.00 N ATOM 0 H LYS A 12 -1.402 -1.999 -3.319 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.132 0.314 -1.575 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.877 1.479 -3.673 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.638 0.241 -3.731 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.578 -0.569 -5.640 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.007 -1.006 -4.724 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.122 1.041 -5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.628 1.877 -5.607 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.573 -0.499 -7.290 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.112 1.132 -7.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.136 1.125 -8.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.541 1.640 -7.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.386 0.014 -7.751 1.00 0.00 H new ATOM 214 N PHE A 13 -4.373 -1.570 -2.505 1.00 0.00 N ATOM 215 CA PHE A 13 -5.848 -1.754 -2.628 1.00 0.00 C ATOM 216 C PHE A 13 -6.543 -1.408 -1.315 1.00 0.00 C ATOM 217 O PHE A 13 -7.312 -0.470 -1.228 1.00 0.00 O ATOM 218 CB PHE A 13 -6.026 -3.235 -2.961 1.00 0.00 C ATOM 219 CG PHE A 13 -7.302 -3.431 -3.745 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.583 -2.609 -4.843 1.00 0.00 C ATOM 221 CD2 PHE A 13 -8.204 -4.436 -3.376 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.764 -2.792 -5.572 1.00 0.00 C ATOM 223 CE2 PHE A 13 -9.387 -4.618 -4.104 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.666 -3.796 -5.203 1.00 0.00 C ATOM 0 H PHE A 13 -3.843 -2.426 -2.340 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.285 -1.106 -3.388 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.174 -3.593 -3.539 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.058 -3.823 -2.044 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.888 -1.833 -5.128 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.988 -5.071 -2.530 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.979 -2.158 -6.420 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.084 -5.392 -3.818 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.577 -3.937 -5.766 1.00 0.00 H new ATOM 234 N LEU A 14 -6.279 -2.163 -0.296 1.00 0.00 N ATOM 235 CA LEU A 14 -6.919 -1.896 1.024 1.00 0.00 C ATOM 236 C LEU A 14 -6.645 -0.458 1.460 1.00 0.00 C ATOM 237 O LEU A 14 -7.331 0.097 2.297 1.00 0.00 O ATOM 238 CB LEU A 14 -6.268 -2.885 1.990 1.00 0.00 C ATOM 239 CG LEU A 14 -7.189 -4.089 2.183 1.00 0.00 C ATOM 240 CD1 LEU A 14 -6.474 -5.359 1.718 1.00 0.00 C ATOM 241 CD2 LEU A 14 -7.552 -4.221 3.665 1.00 0.00 C ATOM 0 H LEU A 14 -5.644 -2.961 -0.315 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.002 -2.017 0.990 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.304 -3.210 1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.077 -2.402 2.948 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.097 -3.949 1.597 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.131 -6.218 1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.215 -5.266 0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.565 -5.500 2.303 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.209 -5.080 3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.644 -4.361 4.251 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.062 -3.317 3.997 1.00 0.00 H new ATOM 253 N HIS A 15 -5.648 0.147 0.887 1.00 0.00 N ATOM 254 CA HIS A 15 -5.313 1.548 1.248 1.00 0.00 C ATOM 255 C HIS A 15 -6.358 2.500 0.660 1.00 0.00 C ATOM 256 O HIS A 15 -7.107 3.133 1.378 1.00 0.00 O ATOM 257 CB HIS A 15 -3.942 1.787 0.618 1.00 0.00 C ATOM 258 CG HIS A 15 -3.184 2.794 1.436 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.268 4.156 1.195 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.325 2.654 2.499 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.481 4.776 2.093 1.00 0.00 C ATOM 262 NE2 HIS A 15 -1.882 3.907 2.912 1.00 0.00 N ATOM 0 H HIS A 15 -5.046 -0.272 0.178 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.302 1.719 2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.385 0.851 0.567 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.057 2.146 -0.405 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.037 1.714 2.946 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.349 5.847 2.145 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.239 4.117 3.675 1.00 0.00 H new ATOM 270 N SER A 16 -6.426 2.598 -0.640 1.00 0.00 N ATOM 271 CA SER A 16 -7.437 3.500 -1.261 1.00 0.00 C ATOM 272 C SER A 16 -8.833 2.875 -1.146 1.00 0.00 C ATOM 273 O SER A 16 -9.817 3.446 -1.572 1.00 0.00 O ATOM 274 CB SER A 16 -7.021 3.628 -2.727 1.00 0.00 C ATOM 275 OG SER A 16 -6.850 2.332 -3.285 1.00 0.00 O ATOM 0 H SER A 16 -5.828 2.095 -1.296 1.00 0.00 H new ATOM 0 HA SER A 16 -7.479 4.473 -0.772 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.779 4.179 -3.285 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.093 4.195 -2.805 1.00 0.00 H new ATOM 0 HG SER A 16 -6.585 2.413 -4.225 1.00 0.00 H new ATOM 281 N ALA A 17 -8.921 1.706 -0.568 1.00 0.00 N ATOM 282 CA ALA A 17 -10.247 1.042 -0.419 1.00 0.00 C ATOM 283 C ALA A 17 -11.001 1.640 0.772 1.00 0.00 C ATOM 284 O ALA A 17 -12.164 1.981 0.675 1.00 0.00 O ATOM 285 CB ALA A 17 -9.923 -0.431 -0.164 1.00 0.00 C ATOM 0 H ALA A 17 -8.130 1.183 -0.193 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.880 1.174 -1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.850 -0.992 -0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.364 -0.832 -1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.324 -0.520 0.742 1.00 0.00 H new ATOM 291 N LYS A 18 -10.348 1.774 1.896 1.00 0.00 N ATOM 292 CA LYS A 18 -11.033 2.356 3.087 1.00 0.00 C ATOM 293 C LYS A 18 -10.865 3.876 3.095 1.00 0.00 C ATOM 294 O LYS A 18 -11.497 4.578 3.860 1.00 0.00 O ATOM 295 CB LYS A 18 -10.344 1.727 4.299 1.00 0.00 C ATOM 296 CG LYS A 18 -11.397 1.104 5.220 1.00 0.00 C ATOM 297 CD LYS A 18 -12.105 2.205 6.015 1.00 0.00 C ATOM 298 CE LYS A 18 -11.128 2.820 7.020 1.00 0.00 C ATOM 299 NZ LYS A 18 -10.851 4.188 6.500 1.00 0.00 N ATOM 0 H LYS A 18 -9.374 1.507 2.041 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.104 2.154 3.088 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.635 0.966 3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.774 2.483 4.840 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.123 0.543 4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.925 0.396 5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.479 2.974 5.338 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.969 1.793 6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.561 2.858 8.019 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.213 2.232 7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.829 4.377 6.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.170 4.255 5.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.360 4.888 7.076 1.00 0.00 H new ATOM 313 N LYS A 19 -10.025 4.386 2.241 1.00 0.00 N ATOM 314 CA LYS A 19 -9.823 5.863 2.187 1.00 0.00 C ATOM 315 C LYS A 19 -10.949 6.505 1.378 1.00 0.00 C ATOM 316 O LYS A 19 -11.662 7.366 1.854 1.00 0.00 O ATOM 317 CB LYS A 19 -8.482 6.061 1.479 1.00 0.00 C ATOM 318 CG LYS A 19 -7.768 7.277 2.075 1.00 0.00 C ATOM 319 CD LYS A 19 -6.740 7.812 1.075 1.00 0.00 C ATOM 320 CE LYS A 19 -6.332 9.232 1.477 1.00 0.00 C ATOM 321 NZ LYS A 19 -5.408 9.055 2.631 1.00 0.00 N ATOM 0 H LYS A 19 -9.469 3.847 1.578 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.828 6.319 3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.863 5.171 1.592 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.640 6.206 0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.493 8.054 2.317 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.274 7.001 3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.865 7.163 1.053 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.161 7.813 0.069 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.840 9.749 0.653 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.201 9.829 1.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.736 9.634 3.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.392 8.054 2.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.450 9.353 2.357 1.00 0.00 H new ATOM 335 N PHE A 20 -11.112 6.083 0.156 1.00 0.00 N ATOM 336 CA PHE A 20 -12.192 6.653 -0.696 1.00 0.00 C ATOM 337 C PHE A 20 -13.560 6.181 -0.196 1.00 0.00 C ATOM 338 O PHE A 20 -14.422 6.980 0.111 1.00 0.00 O ATOM 339 CB PHE A 20 -11.913 6.102 -2.094 1.00 0.00 C ATOM 340 CG PHE A 20 -12.726 6.867 -3.106 1.00 0.00 C ATOM 341 CD1 PHE A 20 -14.075 6.552 -3.298 1.00 0.00 C ATOM 342 CD2 PHE A 20 -12.131 7.891 -3.851 1.00 0.00 C ATOM 343 CE1 PHE A 20 -14.832 7.263 -4.237 1.00 0.00 C ATOM 344 CE2 PHE A 20 -12.888 8.602 -4.789 1.00 0.00 C ATOM 345 CZ PHE A 20 -14.239 8.288 -4.983 1.00 0.00 C ATOM 0 H PHE A 20 -10.542 5.365 -0.291 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.207 7.743 -0.679 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -10.851 6.187 -2.325 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.164 5.042 -2.136 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.532 5.761 -2.722 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.089 8.132 -3.702 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -15.874 7.020 -4.386 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -12.430 9.393 -5.364 1.00 0.00 H new ATOM 0 HZ PHE A 20 -14.823 8.836 -5.708 1.00 0.00 H new HETATM 355 N NH2 A 21 -13.794 4.900 -0.097 1.00 0.00 N TER 358 NH2 A 21