USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=1 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+ 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= -0.118 K(o=-0.12,f=-0.66) 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 6.516 -21.872 -3.808 1.00 0.00 N ATOM 2 CA LYS A 1 5.827 -21.096 -4.879 1.00 0.00 C ATOM 3 C LYS A 1 4.996 -19.966 -4.265 1.00 0.00 C ATOM 4 O LYS A 1 5.354 -18.808 -4.338 1.00 0.00 O ATOM 5 CB LYS A 1 4.920 -22.110 -5.579 1.00 0.00 C ATOM 6 CG LYS A 1 5.736 -22.908 -6.597 1.00 0.00 C ATOM 7 CD LYS A 1 4.811 -23.425 -7.700 1.00 0.00 C ATOM 8 CE LYS A 1 5.079 -24.913 -7.936 1.00 0.00 C ATOM 9 NZ LYS A 1 5.923 -24.964 -9.161 1.00 0.00 N ATOM 0 H1 LYS A 1 7.076 -22.635 -4.238 1.00 0.00 H new ATOM 0 H2 LYS A 1 7.145 -21.241 -3.272 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.808 -22.282 -3.166 1.00 0.00 H new ATOM 0 HA LYS A 1 6.530 -20.631 -5.570 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.475 -22.783 -4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.099 -21.595 -6.078 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.516 -22.279 -7.027 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.235 -23.743 -6.105 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.770 -23.273 -7.417 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.976 -22.865 -8.620 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.592 -25.361 -7.085 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.149 -25.464 -8.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.148 -25.954 -9.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.407 -24.537 -9.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.805 -24.437 -8.997 1.00 0.00 H new ATOM 25 N ALA A 2 3.887 -20.294 -3.663 1.00 0.00 N ATOM 26 CA ALA A 2 3.032 -19.240 -3.047 1.00 0.00 C ATOM 27 C ALA A 2 3.840 -18.424 -2.034 1.00 0.00 C ATOM 28 O ALA A 2 3.986 -18.804 -0.888 1.00 0.00 O ATOM 29 CB ALA A 2 1.906 -20.001 -2.346 1.00 0.00 C ATOM 0 H ALA A 2 3.535 -21.247 -3.571 1.00 0.00 H new ATOM 0 HA ALA A 2 2.650 -18.537 -3.787 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.231 -19.292 -1.866 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.353 -20.589 -3.079 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.330 -20.665 -1.593 1.00 0.00 H new ATOM 35 N LYS A 3 4.363 -17.301 -2.446 1.00 0.00 N ATOM 36 CA LYS A 3 5.157 -16.459 -1.506 1.00 0.00 C ATOM 37 C LYS A 3 4.729 -14.996 -1.626 1.00 0.00 C ATOM 38 O LYS A 3 5.466 -14.162 -2.112 1.00 0.00 O ATOM 39 CB LYS A 3 6.610 -16.628 -1.948 1.00 0.00 C ATOM 40 CG LYS A 3 7.100 -18.022 -1.558 1.00 0.00 C ATOM 41 CD LYS A 3 8.392 -17.900 -0.748 1.00 0.00 C ATOM 42 CE LYS A 3 8.064 -17.921 0.747 1.00 0.00 C ATOM 43 NZ LYS A 3 9.387 -17.895 1.428 1.00 0.00 N ATOM 0 H LYS A 3 4.275 -16.930 -3.392 1.00 0.00 H new ATOM 0 HA LYS A 3 5.013 -16.752 -0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.692 -16.490 -3.026 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.235 -15.867 -1.481 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.338 -18.536 -0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.274 -18.621 -2.452 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.066 -18.720 -0.994 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.908 -16.975 -1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.456 -17.062 1.031 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.499 -18.814 1.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.247 -17.907 2.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.940 -18.728 1.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.899 -17.031 1.158 1.00 0.00 H new ATOM 57 N LEU A 4 3.543 -14.679 -1.189 1.00 0.00 N ATOM 58 CA LEU A 4 3.073 -13.269 -1.282 1.00 0.00 C ATOM 59 C LEU A 4 1.919 -13.022 -0.306 1.00 0.00 C ATOM 60 O LEU A 4 1.081 -12.170 -0.525 1.00 0.00 O ATOM 61 CB LEU A 4 2.607 -13.082 -2.731 1.00 0.00 C ATOM 62 CG LEU A 4 1.790 -14.294 -3.196 1.00 0.00 C ATOM 63 CD1 LEU A 4 0.300 -13.953 -3.161 1.00 0.00 C ATOM 64 CD2 LEU A 4 2.195 -14.652 -4.628 1.00 0.00 C ATOM 0 H LEU A 4 2.880 -15.333 -0.773 1.00 0.00 H new ATOM 0 HA LEU A 4 3.862 -12.563 -1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.004 -12.178 -2.811 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.471 -12.947 -3.382 1.00 0.00 H new ATOM 0 HG LEU A 4 1.982 -15.139 -2.535 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.279 -14.816 -3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.011 -13.691 -2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.104 -13.109 -3.823 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.618 -15.513 -4.965 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.999 -13.804 -5.284 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.257 -14.894 -4.656 1.00 0.00 H new ATOM 76 N PHE A 5 1.874 -13.752 0.775 1.00 0.00 N ATOM 77 CA PHE A 5 0.780 -13.542 1.766 1.00 0.00 C ATOM 78 C PHE A 5 1.291 -12.689 2.931 1.00 0.00 C ATOM 79 O PHE A 5 0.601 -12.475 3.908 1.00 0.00 O ATOM 80 CB PHE A 5 0.403 -14.941 2.251 1.00 0.00 C ATOM 81 CG PHE A 5 -0.938 -15.326 1.675 1.00 0.00 C ATOM 82 CD1 PHE A 5 -2.011 -14.430 1.740 1.00 0.00 C ATOM 83 CD2 PHE A 5 -1.108 -16.580 1.076 1.00 0.00 C ATOM 84 CE1 PHE A 5 -3.254 -14.787 1.205 1.00 0.00 C ATOM 85 CE2 PHE A 5 -2.351 -16.936 0.540 1.00 0.00 C ATOM 86 CZ PHE A 5 -3.425 -16.040 0.606 1.00 0.00 C ATOM 0 H PHE A 5 2.545 -14.482 1.014 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.075 -13.021 1.335 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.163 -15.661 1.946 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.363 -14.962 3.340 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.880 -13.463 2.203 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.280 -17.272 1.028 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.082 -14.095 1.254 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.482 -17.902 0.075 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.385 -16.316 0.195 1.00 0.00 H new ATOM 96 N LYS A 6 2.497 -12.201 2.828 1.00 0.00 N ATOM 97 CA LYS A 6 3.065 -11.358 3.918 1.00 0.00 C ATOM 98 C LYS A 6 3.912 -10.238 3.314 1.00 0.00 C ATOM 99 O LYS A 6 5.116 -10.202 3.472 1.00 0.00 O ATOM 100 CB LYS A 6 3.939 -12.310 4.736 1.00 0.00 C ATOM 101 CG LYS A 6 3.116 -13.530 5.146 1.00 0.00 C ATOM 102 CD LYS A 6 3.949 -14.435 6.056 1.00 0.00 C ATOM 103 CE LYS A 6 3.685 -15.899 5.693 1.00 0.00 C ATOM 104 NZ LYS A 6 4.870 -16.644 6.200 1.00 0.00 N ATOM 0 H LYS A 6 3.116 -12.351 2.032 1.00 0.00 H new ATOM 0 HA LYS A 6 2.295 -10.887 4.530 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.804 -12.621 4.150 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.320 -11.801 5.621 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.211 -13.212 5.664 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.800 -14.081 4.260 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.009 -14.206 5.944 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.693 -14.255 7.100 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.766 -16.260 6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.572 -16.024 4.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.761 -17.656 5.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.730 -16.284 5.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.948 -16.513 7.229 1.00 0.00 H new ATOM 118 N LYS A 7 3.296 -9.328 2.611 1.00 0.00 N ATOM 119 CA LYS A 7 4.072 -8.219 1.984 1.00 0.00 C ATOM 120 C LYS A 7 3.399 -6.868 2.239 1.00 0.00 C ATOM 121 O LYS A 7 2.554 -6.731 3.102 1.00 0.00 O ATOM 122 CB LYS A 7 4.069 -8.546 0.490 1.00 0.00 C ATOM 123 CG LYS A 7 5.451 -8.264 -0.101 1.00 0.00 C ATOM 124 CD LYS A 7 5.322 -8.054 -1.609 1.00 0.00 C ATOM 125 CE LYS A 7 6.476 -8.758 -2.323 1.00 0.00 C ATOM 126 NZ LYS A 7 6.824 -7.863 -3.460 1.00 0.00 N ATOM 0 H LYS A 7 2.290 -9.304 2.443 1.00 0.00 H new ATOM 0 HA LYS A 7 5.080 -8.141 2.392 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.804 -9.592 0.337 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.315 -7.948 -0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.885 -7.379 0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.124 -9.096 0.106 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.368 -8.447 -1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.333 -6.989 -1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.327 -8.899 -1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.179 -9.746 -2.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.610 -8.278 -4.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.997 -7.753 -4.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.109 -6.932 -3.094 1.00 0.00 H new ATOM 140 N ILE A 8 3.781 -5.867 1.494 1.00 0.00 N ATOM 141 CA ILE A 8 3.184 -4.513 1.680 1.00 0.00 C ATOM 142 C ILE A 8 2.638 -3.998 0.345 1.00 0.00 C ATOM 143 O ILE A 8 1.991 -2.971 0.281 1.00 0.00 O ATOM 144 CB ILE A 8 4.344 -3.628 2.145 1.00 0.00 C ATOM 145 CG1 ILE A 8 5.240 -4.407 3.112 1.00 0.00 C ATOM 146 CG2 ILE A 8 3.794 -2.386 2.851 1.00 0.00 C ATOM 147 CD1 ILE A 8 6.343 -3.488 3.641 1.00 0.00 C ATOM 0 H ILE A 8 4.486 -5.929 0.759 1.00 0.00 H new ATOM 0 HA ILE A 8 2.359 -4.520 2.393 1.00 0.00 H new ATOM 0 HB ILE A 8 4.929 -3.325 1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.647 -4.795 3.940 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.680 -5.266 2.605 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.622 -1.758 3.181 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.165 -1.824 2.161 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.203 -2.690 3.715 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.980 -4.043 4.329 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.942 -3.121 2.807 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.894 -2.644 4.164 1.00 0.00 H new ATOM 159 N GLY A 9 2.897 -4.704 -0.723 1.00 0.00 N ATOM 160 CA GLY A 9 2.398 -4.253 -2.053 1.00 0.00 C ATOM 161 C GLY A 9 0.898 -4.513 -2.163 1.00 0.00 C ATOM 162 O GLY A 9 0.175 -3.780 -2.807 1.00 0.00 O ATOM 0 H GLY A 9 3.432 -5.572 -0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.602 -3.191 -2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.926 -4.781 -2.847 1.00 0.00 H new ATOM 166 N ILE A 10 0.427 -5.547 -1.536 1.00 0.00 N ATOM 167 CA ILE A 10 -1.033 -5.855 -1.600 1.00 0.00 C ATOM 168 C ILE A 10 -1.809 -4.903 -0.691 1.00 0.00 C ATOM 169 O ILE A 10 -3.025 -4.868 -0.701 1.00 0.00 O ATOM 170 CB ILE A 10 -1.170 -7.294 -1.101 1.00 0.00 C ATOM 171 CG1 ILE A 10 -0.315 -8.222 -1.970 1.00 0.00 C ATOM 172 CG2 ILE A 10 -2.637 -7.722 -1.190 1.00 0.00 C ATOM 173 CD1 ILE A 10 -0.585 -9.681 -1.585 1.00 0.00 C ATOM 0 H ILE A 10 0.985 -6.196 -0.980 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.431 -5.738 -2.608 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.832 -7.355 -0.066 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.546 -8.065 -3.024 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.742 -7.990 -1.837 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.739 -8.748 -0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.247 -7.062 -0.573 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.971 -7.662 -2.226 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.024 -10.339 -2.204 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.332 -9.833 -0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.639 -9.909 -1.741 1.00 0.00 H new ATOM 185 N GLY A 11 -1.115 -4.131 0.093 1.00 0.00 N ATOM 186 CA GLY A 11 -1.806 -3.180 1.006 1.00 0.00 C ATOM 187 C GLY A 11 -2.211 -1.924 0.233 1.00 0.00 C ATOM 188 O GLY A 11 -2.829 -1.027 0.770 1.00 0.00 O ATOM 0 H GLY A 11 -0.096 -4.117 0.142 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.688 -3.652 1.439 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.149 -2.913 1.834 1.00 0.00 H new ATOM 192 N LYS A 12 -1.866 -1.850 -1.024 1.00 0.00 N ATOM 193 CA LYS A 12 -2.234 -0.647 -1.825 1.00 0.00 C ATOM 194 C LYS A 12 -3.719 -0.692 -2.198 1.00 0.00 C ATOM 195 O LYS A 12 -4.438 0.278 -2.050 1.00 0.00 O ATOM 196 CB LYS A 12 -1.360 -0.717 -3.077 1.00 0.00 C ATOM 197 CG LYS A 12 -0.679 0.635 -3.297 1.00 0.00 C ATOM 198 CD LYS A 12 -0.114 0.701 -4.715 1.00 0.00 C ATOM 199 CE LYS A 12 -0.678 1.932 -5.429 1.00 0.00 C ATOM 200 NZ LYS A 12 0.447 2.907 -5.463 1.00 0.00 N ATOM 0 H LYS A 12 -1.347 -2.568 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.075 0.279 -1.273 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.610 -1.501 -2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.968 -0.976 -3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.394 1.443 -3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.121 0.773 -2.569 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.974 0.752 -4.683 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.375 -0.203 -5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.016 1.684 -6.435 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.537 2.339 -4.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.137 3.778 -5.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.743 3.129 -4.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.248 2.495 -5.983 1.00 0.00 H new ATOM 214 N PHE A 13 -4.186 -1.813 -2.673 1.00 0.00 N ATOM 215 CA PHE A 13 -5.621 -1.920 -3.046 1.00 0.00 C ATOM 216 C PHE A 13 -6.490 -1.517 -1.866 1.00 0.00 C ATOM 217 O PHE A 13 -7.376 -0.693 -1.971 1.00 0.00 O ATOM 218 CB PHE A 13 -5.825 -3.394 -3.380 1.00 0.00 C ATOM 219 CG PHE A 13 -7.024 -3.544 -4.283 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.026 -2.945 -5.548 1.00 0.00 C ATOM 221 CD2 PHE A 13 -8.136 -4.279 -3.855 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.138 -3.082 -6.387 1.00 0.00 C ATOM 223 CE2 PHE A 13 -9.248 -4.416 -4.693 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.249 -3.818 -5.959 1.00 0.00 C ATOM 0 H PHE A 13 -3.635 -2.659 -2.818 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.889 -1.271 -3.880 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.936 -3.794 -3.869 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.971 -3.968 -2.465 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.169 -2.377 -5.877 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.135 -4.740 -2.878 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.139 -2.620 -7.363 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.106 -4.983 -4.363 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.107 -3.925 -6.606 1.00 0.00 H new ATOM 234 N LEU A 14 -6.228 -2.099 -0.742 1.00 0.00 N ATOM 235 CA LEU A 14 -7.018 -1.775 0.478 1.00 0.00 C ATOM 236 C LEU A 14 -6.714 -0.349 0.940 1.00 0.00 C ATOM 237 O LEU A 14 -7.427 0.222 1.741 1.00 0.00 O ATOM 238 CB LEU A 14 -6.571 -2.792 1.525 1.00 0.00 C ATOM 239 CG LEU A 14 -6.887 -4.203 1.029 1.00 0.00 C ATOM 240 CD1 LEU A 14 -6.443 -5.225 2.076 1.00 0.00 C ATOM 241 CD2 LEU A 14 -8.396 -4.334 0.799 1.00 0.00 C ATOM 0 H LEU A 14 -5.494 -2.794 -0.608 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.092 -1.826 0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.502 -2.691 1.713 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.080 -2.605 2.471 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.356 -4.387 0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.669 -6.231 1.721 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.370 -5.132 2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.973 -5.042 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.624 -5.339 0.445 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.924 -4.150 1.735 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.715 -3.606 0.053 1.00 0.00 H new ATOM 253 N HIS A 15 -5.670 0.232 0.426 1.00 0.00 N ATOM 254 CA HIS A 15 -5.327 1.630 0.818 1.00 0.00 C ATOM 255 C HIS A 15 -6.438 2.564 0.353 1.00 0.00 C ATOM 256 O HIS A 15 -7.171 3.129 1.147 1.00 0.00 O ATOM 257 CB HIS A 15 -4.024 1.947 0.083 1.00 0.00 C ATOM 258 CG HIS A 15 -3.442 3.225 0.623 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.956 4.469 0.288 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.392 3.469 1.471 1.00 0.00 C ATOM 261 CE1 HIS A 15 -3.220 5.397 0.927 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.252 4.841 1.663 1.00 0.00 N ATOM 0 H HIS A 15 -5.037 -0.198 -0.249 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.217 1.750 1.896 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.314 1.130 0.210 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.211 2.043 -0.986 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.768 2.711 1.922 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.390 6.461 0.854 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.560 5.319 2.241 1.00 0.00 H new ATOM 270 N SER A 16 -6.580 2.716 -0.932 1.00 0.00 N ATOM 271 CA SER A 16 -7.657 3.601 -1.457 1.00 0.00 C ATOM 272 C SER A 16 -9.020 3.055 -1.033 1.00 0.00 C ATOM 273 O SER A 16 -10.029 3.726 -1.126 1.00 0.00 O ATOM 274 CB SER A 16 -7.505 3.563 -2.977 1.00 0.00 C ATOM 275 OG SER A 16 -6.245 4.114 -3.336 1.00 0.00 O ATOM 0 H SER A 16 -5.999 2.268 -1.641 1.00 0.00 H new ATOM 0 HA SER A 16 -7.585 4.620 -1.076 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.582 2.537 -3.336 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.309 4.127 -3.449 1.00 0.00 H new ATOM 0 HG SER A 16 -6.143 4.090 -4.310 1.00 0.00 H new ATOM 281 N ALA A 17 -9.047 1.842 -0.558 1.00 0.00 N ATOM 282 CA ALA A 17 -10.334 1.239 -0.111 1.00 0.00 C ATOM 283 C ALA A 17 -10.760 1.868 1.218 1.00 0.00 C ATOM 284 O ALA A 17 -11.846 2.396 1.345 1.00 0.00 O ATOM 285 CB ALA A 17 -10.034 -0.249 0.068 1.00 0.00 C ATOM 0 H ALA A 17 -8.230 1.239 -0.459 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.144 1.403 -0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.936 -0.765 0.397 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.701 -0.670 -0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.250 -0.375 0.815 1.00 0.00 H new ATOM 291 N LYS A 18 -9.907 1.825 2.207 1.00 0.00 N ATOM 292 CA LYS A 18 -10.264 2.435 3.520 1.00 0.00 C ATOM 293 C LYS A 18 -10.538 3.923 3.325 1.00 0.00 C ATOM 294 O LYS A 18 -11.177 4.566 4.135 1.00 0.00 O ATOM 295 CB LYS A 18 -9.036 2.221 4.408 1.00 0.00 C ATOM 296 CG LYS A 18 -9.482 1.769 5.801 1.00 0.00 C ATOM 297 CD LYS A 18 -8.376 0.930 6.447 1.00 0.00 C ATOM 298 CE LYS A 18 -8.932 0.218 7.683 1.00 0.00 C ATOM 299 NZ LYS A 18 -7.856 -0.721 8.104 1.00 0.00 N ATOM 0 H LYS A 18 -8.983 1.396 2.163 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.157 1.993 3.963 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.380 1.472 3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.462 3.145 4.481 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.704 2.637 6.422 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.400 1.186 5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.995 0.199 5.733 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.538 1.568 6.728 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.168 0.929 8.475 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.853 -0.316 7.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.164 -1.246 8.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.658 -1.390 7.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.994 -0.184 8.326 1.00 0.00 H new ATOM 313 N LYS A 19 -10.060 4.464 2.246 1.00 0.00 N ATOM 314 CA LYS A 19 -10.281 5.910 1.962 1.00 0.00 C ATOM 315 C LYS A 19 -11.753 6.157 1.622 1.00 0.00 C ATOM 316 O LYS A 19 -12.443 6.895 2.296 1.00 0.00 O ATOM 317 CB LYS A 19 -9.395 6.208 0.751 1.00 0.00 C ATOM 318 CG LYS A 19 -8.733 7.576 0.921 1.00 0.00 C ATOM 319 CD LYS A 19 -8.225 8.070 -0.436 1.00 0.00 C ATOM 320 CE LYS A 19 -9.001 9.325 -0.845 1.00 0.00 C ATOM 321 NZ LYS A 19 -8.627 9.576 -2.269 1.00 0.00 N ATOM 0 H LYS A 19 -9.520 3.965 1.539 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.039 6.546 2.814 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.633 5.435 0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.992 6.193 -0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.447 8.288 1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.906 7.506 1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.159 8.291 -0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.349 7.291 -1.188 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.075 9.174 -0.742 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.737 10.173 -0.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.123 10.422 -2.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.600 9.725 -2.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.897 8.756 -2.849 1.00 0.00 H new ATOM 335 N PHE A 20 -12.238 5.543 0.577 1.00 0.00 N ATOM 336 CA PHE A 20 -13.665 5.740 0.189 1.00 0.00 C ATOM 337 C PHE A 20 -14.461 4.454 0.430 1.00 0.00 C ATOM 338 O PHE A 20 -15.347 4.117 -0.329 1.00 0.00 O ATOM 339 CB PHE A 20 -13.623 6.073 -1.302 1.00 0.00 C ATOM 340 CG PHE A 20 -14.877 6.818 -1.689 1.00 0.00 C ATOM 341 CD1 PHE A 20 -16.018 6.112 -2.085 1.00 0.00 C ATOM 342 CD2 PHE A 20 -14.898 8.218 -1.654 1.00 0.00 C ATOM 343 CE1 PHE A 20 -17.181 6.803 -2.445 1.00 0.00 C ATOM 344 CE2 PHE A 20 -16.061 8.910 -2.013 1.00 0.00 C ATOM 345 CZ PHE A 20 -17.202 8.203 -2.410 1.00 0.00 C ATOM 0 H PHE A 20 -11.708 4.913 -0.025 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.148 6.525 0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.745 6.678 -1.525 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.536 5.158 -1.887 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.002 5.032 -2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.017 8.764 -1.350 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.062 6.257 -2.750 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.078 9.989 -1.984 1.00 0.00 H new ATOM 0 HZ PHE A 20 -18.098 8.737 -2.689 1.00 0.00 H new HETATM 355 N NH2 A 21 -14.178 3.715 1.468 1.00 0.00 N TER 358 NH2 A 21