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+ 157:sc= -1.57 (180deg=-2.75!) 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+ -158:sc= 0 (180deg=-0.356) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -147:sc= -0.0192 (180deg=-0.569) 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 12.646 -18.622 2.459 1.00 0.00 N ATOM 2 CA LYS A 1 11.411 -17.837 2.748 1.00 0.00 C ATOM 3 C LYS A 1 11.136 -17.815 4.253 1.00 0.00 C ATOM 4 O LYS A 1 11.162 -18.835 4.915 1.00 0.00 O ATOM 5 CB LYS A 1 10.285 -18.562 2.003 1.00 0.00 C ATOM 6 CG LYS A 1 10.458 -20.080 2.138 1.00 0.00 C ATOM 7 CD LYS A 1 11.003 -20.653 0.827 1.00 0.00 C ATOM 8 CE LYS A 1 9.870 -21.323 0.043 1.00 0.00 C ATOM 9 NZ LYS A 1 10.080 -22.787 0.227 1.00 0.00 N ATOM 0 H1 LYS A 1 12.620 -18.961 1.476 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.481 -18.017 2.594 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.699 -19.436 3.105 1.00 0.00 H new ATOM 0 HA LYS A 1 11.502 -16.799 2.428 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.318 -18.261 2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.293 -18.279 0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.140 -20.307 2.957 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.502 -20.545 2.381 1.00 0.00 H new ATOM 0 HD2 LYS A 1 11.450 -19.858 0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.791 -21.377 1.035 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.895 -21.015 0.420 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.906 -21.050 -1.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.340 -23.311 -0.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.013 -23.054 -0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 10.034 -23.020 1.240 1.00 0.00 H new ATOM 25 N ALA A 2 10.870 -16.660 4.798 1.00 0.00 N ATOM 26 CA ALA A 2 10.591 -16.570 6.261 1.00 0.00 C ATOM 27 C ALA A 2 9.761 -15.319 6.564 1.00 0.00 C ATOM 28 O ALA A 2 10.167 -14.461 7.323 1.00 0.00 O ATOM 29 CB ALA A 2 11.967 -16.476 6.922 1.00 0.00 C ATOM 0 H ALA A 2 10.834 -15.774 4.294 1.00 0.00 H new ATOM 0 HA ALA A 2 10.022 -17.425 6.627 1.00 0.00 H new ATOM 0 HB1 ALA A 2 11.847 -16.406 8.003 1.00 0.00 H new ATOM 0 HB2 ALA A 2 12.549 -17.364 6.678 1.00 0.00 H new ATOM 0 HB3 ALA A 2 12.486 -15.590 6.557 1.00 0.00 H new ATOM 35 N LYS A 3 8.601 -15.209 5.976 1.00 0.00 N ATOM 36 CA LYS A 3 7.746 -14.014 6.231 1.00 0.00 C ATOM 37 C LYS A 3 6.264 -14.402 6.196 1.00 0.00 C ATOM 38 O LYS A 3 5.915 -15.564 6.126 1.00 0.00 O ATOM 39 CB LYS A 3 8.072 -13.043 5.092 1.00 0.00 C ATOM 40 CG LYS A 3 8.311 -11.643 5.665 1.00 0.00 C ATOM 41 CD LYS A 3 8.771 -10.701 4.548 1.00 0.00 C ATOM 42 CE LYS A 3 9.726 -9.653 5.123 1.00 0.00 C ATOM 43 NZ LYS A 3 8.843 -8.628 5.746 1.00 0.00 N ATOM 0 H LYS A 3 8.208 -15.894 5.330 1.00 0.00 H new ATOM 0 HA LYS A 3 7.935 -13.575 7.210 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.956 -13.382 4.553 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.251 -13.019 4.375 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.396 -11.264 6.120 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.064 -11.685 6.452 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.268 -11.268 3.761 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.910 -10.212 4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.399 -10.094 5.858 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.349 -9.216 4.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.426 -7.875 6.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.218 -8.221 5.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.267 -9.072 6.490 1.00 0.00 H new ATOM 57 N LEU A 4 5.390 -13.431 6.237 1.00 0.00 N ATOM 58 CA LEU A 4 3.930 -13.732 6.199 1.00 0.00 C ATOM 59 C LEU A 4 3.261 -12.857 5.139 1.00 0.00 C ATOM 60 O LEU A 4 2.065 -12.640 5.157 1.00 0.00 O ATOM 61 CB LEU A 4 3.398 -13.370 7.588 1.00 0.00 C ATOM 62 CG LEU A 4 4.240 -14.050 8.669 1.00 0.00 C ATOM 63 CD1 LEU A 4 4.493 -13.063 9.809 1.00 0.00 C ATOM 64 CD2 LEU A 4 3.488 -15.269 9.212 1.00 0.00 C ATOM 0 H LEU A 4 5.626 -12.440 6.295 1.00 0.00 H new ATOM 0 HA LEU A 4 3.730 -14.775 5.952 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.422 -12.289 7.724 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.357 -13.680 7.679 1.00 0.00 H new ATOM 0 HG LEU A 4 5.191 -14.369 8.242 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.093 -13.545 10.581 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.026 -12.193 9.425 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.541 -12.747 10.234 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.088 -15.753 9.982 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.538 -14.949 9.640 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.302 -15.973 8.401 1.00 0.00 H new ATOM 76 N PHE A 5 4.032 -12.346 4.219 1.00 0.00 N ATOM 77 CA PHE A 5 3.456 -11.475 3.157 1.00 0.00 C ATOM 78 C PHE A 5 2.718 -12.320 2.114 1.00 0.00 C ATOM 79 O PHE A 5 2.438 -13.483 2.326 1.00 0.00 O ATOM 80 CB PHE A 5 4.665 -10.782 2.529 1.00 0.00 C ATOM 81 CG PHE A 5 4.590 -9.296 2.795 1.00 0.00 C ATOM 82 CD1 PHE A 5 4.273 -8.829 4.077 1.00 0.00 C ATOM 83 CD2 PHE A 5 4.834 -8.386 1.760 1.00 0.00 C ATOM 84 CE1 PHE A 5 4.203 -7.452 4.324 1.00 0.00 C ATOM 85 CE2 PHE A 5 4.764 -7.009 2.008 1.00 0.00 C ATOM 86 CZ PHE A 5 4.448 -6.542 3.289 1.00 0.00 C ATOM 0 H PHE A 5 5.039 -12.495 4.157 1.00 0.00 H new ATOM 0 HA PHE A 5 2.731 -10.763 3.552 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.587 -11.190 2.943 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.688 -10.969 1.455 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.082 -9.531 4.875 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.076 -8.745 0.771 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.960 -7.092 5.313 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.954 -6.307 1.210 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.393 -5.480 3.479 1.00 0.00 H new ATOM 96 N LYS A 6 2.402 -11.738 0.991 1.00 0.00 N ATOM 97 CA LYS A 6 1.682 -12.497 -0.072 1.00 0.00 C ATOM 98 C LYS A 6 1.821 -11.773 -1.412 1.00 0.00 C ATOM 99 O LYS A 6 2.020 -12.383 -2.444 1.00 0.00 O ATOM 100 CB LYS A 6 0.220 -12.512 0.375 1.00 0.00 C ATOM 101 CG LYS A 6 -0.136 -13.891 0.936 1.00 0.00 C ATOM 102 CD LYS A 6 -1.644 -14.115 0.815 1.00 0.00 C ATOM 103 CE LYS A 6 -2.137 -14.966 1.990 1.00 0.00 C ATOM 104 NZ LYS A 6 -1.454 -16.279 1.826 1.00 0.00 N ATOM 0 H LYS A 6 2.612 -10.766 0.762 1.00 0.00 H new ATOM 0 HA LYS A 6 2.078 -13.504 -0.205 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.054 -11.747 1.133 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.430 -12.273 -0.467 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.403 -14.667 0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.171 -13.961 1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.164 -13.157 0.804 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.873 -14.612 -0.128 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.884 -14.506 2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.221 -15.079 1.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.989 -17.014 2.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.403 -16.520 0.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.492 -16.221 2.217 1.00 0.00 H new ATOM 118 N LYS A 7 1.714 -10.474 -1.401 1.00 0.00 N ATOM 119 CA LYS A 7 1.836 -9.701 -2.670 1.00 0.00 C ATOM 120 C LYS A 7 1.770 -8.201 -2.374 1.00 0.00 C ATOM 121 O LYS A 7 1.446 -7.790 -1.277 1.00 0.00 O ATOM 122 CB LYS A 7 0.634 -10.132 -3.509 1.00 0.00 C ATOM 123 CG LYS A 7 1.120 -10.840 -4.774 1.00 0.00 C ATOM 124 CD LYS A 7 0.299 -12.113 -4.993 1.00 0.00 C ATOM 125 CE LYS A 7 -0.554 -11.959 -6.255 1.00 0.00 C ATOM 126 NZ LYS A 7 -1.305 -13.240 -6.375 1.00 0.00 N ATOM 0 H LYS A 7 1.547 -9.912 -0.566 1.00 0.00 H new ATOM 0 HA LYS A 7 2.780 -9.887 -3.183 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.006 -10.798 -2.930 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.033 -9.263 -3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.022 -10.178 -5.635 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.177 -11.088 -4.682 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.961 -12.973 -5.091 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.340 -12.300 -4.130 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.233 -11.110 -6.171 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.068 -11.783 -7.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.912 -13.209 -7.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.633 -14.029 -6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.894 -13.377 -5.529 1.00 0.00 H new ATOM 140 N ILE A 8 2.077 -7.378 -3.339 1.00 0.00 N ATOM 141 CA ILE A 8 2.030 -5.909 -3.096 1.00 0.00 C ATOM 142 C ILE A 8 1.179 -5.210 -4.162 1.00 0.00 C ATOM 143 O ILE A 8 0.752 -4.087 -3.986 1.00 0.00 O ATOM 144 CB ILE A 8 3.484 -5.448 -3.176 1.00 0.00 C ATOM 145 CG1 ILE A 8 4.369 -6.423 -2.386 1.00 0.00 C ATOM 146 CG2 ILE A 8 3.596 -4.043 -2.580 1.00 0.00 C ATOM 147 CD1 ILE A 8 5.715 -5.769 -2.061 1.00 0.00 C ATOM 0 H ILE A 8 2.357 -7.657 -4.279 1.00 0.00 H new ATOM 0 HA ILE A 8 1.578 -5.668 -2.134 1.00 0.00 H new ATOM 0 HB ILE A 8 3.813 -5.428 -4.215 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.867 -6.716 -1.464 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.528 -7.332 -2.965 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.631 -3.707 -2.633 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.962 -3.358 -3.143 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.274 -4.063 -1.539 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.334 -6.470 -1.501 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.221 -5.498 -2.988 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.549 -4.873 -1.463 1.00 0.00 H new ATOM 159 N GLY A 9 0.920 -5.862 -5.263 1.00 0.00 N ATOM 160 CA GLY A 9 0.089 -5.218 -6.320 1.00 0.00 C ATOM 161 C GLY A 9 -1.257 -4.833 -5.721 1.00 0.00 C ATOM 162 O GLY A 9 -1.959 -3.977 -6.222 1.00 0.00 O ATOM 0 H GLY A 9 1.245 -6.805 -5.475 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.594 -4.335 -6.711 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.052 -5.901 -7.157 1.00 0.00 H new ATOM 166 N ILE A 10 -1.613 -5.460 -4.640 1.00 0.00 N ATOM 167 CA ILE A 10 -2.909 -5.145 -3.974 1.00 0.00 C ATOM 168 C ILE A 10 -2.652 -4.406 -2.661 1.00 0.00 C ATOM 169 O ILE A 10 -3.566 -3.937 -2.012 1.00 0.00 O ATOM 170 CB ILE A 10 -3.564 -6.502 -3.709 1.00 0.00 C ATOM 171 CG1 ILE A 10 -3.395 -7.398 -4.938 1.00 0.00 C ATOM 172 CG2 ILE A 10 -5.055 -6.302 -3.427 1.00 0.00 C ATOM 173 CD1 ILE A 10 -4.034 -8.762 -4.670 1.00 0.00 C ATOM 0 H ILE A 10 -1.059 -6.184 -4.183 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.545 -4.504 -4.585 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.090 -6.972 -2.847 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.859 -6.932 -5.807 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.337 -7.520 -5.169 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.522 -7.268 -3.238 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.177 -5.663 -2.553 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.529 -5.832 -4.289 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.913 -9.399 -5.546 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.549 -9.229 -3.812 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.096 -8.632 -4.460 1.00 0.00 H new ATOM 185 N GLY A 11 -1.414 -4.295 -2.268 1.00 0.00 N ATOM 186 CA GLY A 11 -1.095 -3.581 -0.998 1.00 0.00 C ATOM 187 C GLY A 11 -1.765 -2.213 -1.006 1.00 0.00 C ATOM 188 O GLY A 11 -2.405 -1.810 -0.055 1.00 0.00 O ATOM 0 H GLY A 11 -0.608 -4.667 -2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.441 -4.163 -0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.016 -3.469 -0.892 1.00 0.00 H new ATOM 192 N LYS A 12 -1.627 -1.508 -2.081 1.00 0.00 N ATOM 193 CA LYS A 12 -2.258 -0.160 -2.184 1.00 0.00 C ATOM 194 C LYS A 12 -3.757 -0.308 -2.461 1.00 0.00 C ATOM 195 O LYS A 12 -4.491 0.659 -2.502 1.00 0.00 O ATOM 196 CB LYS A 12 -1.552 0.520 -3.359 1.00 0.00 C ATOM 197 CG LYS A 12 -0.044 0.286 -3.254 1.00 0.00 C ATOM 198 CD LYS A 12 0.702 1.576 -3.600 1.00 0.00 C ATOM 199 CE LYS A 12 1.663 1.931 -2.461 1.00 0.00 C ATOM 200 NZ LYS A 12 0.789 2.271 -1.302 1.00 0.00 N ATOM 0 H LYS A 12 -1.101 -1.803 -2.904 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.159 0.420 -1.266 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.927 0.122 -4.302 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.766 1.589 -3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.215 -0.036 -2.245 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.258 -0.513 -3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.255 1.450 -4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.008 2.388 -3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.321 1.094 -2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.301 2.772 -2.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.246 3.008 -0.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.127 2.621 -1.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.638 1.422 -0.720 1.00 0.00 H new ATOM 214 N PHE A 13 -4.211 -1.517 -2.651 1.00 0.00 N ATOM 215 CA PHE A 13 -5.659 -1.744 -2.925 1.00 0.00 C ATOM 216 C PHE A 13 -6.480 -1.476 -1.669 1.00 0.00 C ATOM 217 O PHE A 13 -7.279 -0.563 -1.609 1.00 0.00 O ATOM 218 CB PHE A 13 -5.756 -3.219 -3.320 1.00 0.00 C ATOM 219 CG PHE A 13 -7.061 -3.467 -4.038 1.00 0.00 C ATOM 220 CD1 PHE A 13 -8.274 -3.206 -3.391 1.00 0.00 C ATOM 221 CD2 PHE A 13 -7.058 -3.960 -5.348 1.00 0.00 C ATOM 222 CE1 PHE A 13 -9.486 -3.437 -4.055 1.00 0.00 C ATOM 223 CE2 PHE A 13 -8.269 -4.192 -6.012 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.483 -3.930 -5.365 1.00 0.00 C ATOM 0 H PHE A 13 -3.639 -2.361 -2.628 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.042 -1.084 -3.703 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.919 -3.489 -3.963 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.692 -3.848 -2.432 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.276 -2.827 -2.380 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.122 -4.162 -5.847 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.422 -3.235 -3.556 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.267 -4.573 -7.023 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.417 -4.108 -5.877 1.00 0.00 H new ATOM 234 N LEU A 14 -6.285 -2.275 -0.671 1.00 0.00 N ATOM 235 CA LEU A 14 -7.044 -2.094 0.599 1.00 0.00 C ATOM 236 C LEU A 14 -6.764 -0.714 1.190 1.00 0.00 C ATOM 237 O LEU A 14 -7.479 -0.231 2.046 1.00 0.00 O ATOM 238 CB LEU A 14 -6.532 -3.196 1.527 1.00 0.00 C ATOM 239 CG LEU A 14 -5.083 -2.904 1.917 1.00 0.00 C ATOM 240 CD1 LEU A 14 -4.953 -2.923 3.441 1.00 0.00 C ATOM 241 CD2 LEU A 14 -4.167 -3.972 1.314 1.00 0.00 C ATOM 0 H LEU A 14 -5.628 -3.055 -0.673 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.122 -2.159 0.450 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.155 -3.253 2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.598 -4.164 1.030 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.795 -1.923 1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.920 -2.715 3.721 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.606 -2.163 3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.240 -3.904 3.818 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.134 -3.764 1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.454 -4.953 1.692 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.260 -3.960 0.228 1.00 0.00 H new ATOM 253 N HIS A 15 -5.729 -0.076 0.730 1.00 0.00 N ATOM 254 CA HIS A 15 -5.389 1.277 1.245 1.00 0.00 C ATOM 255 C HIS A 15 -6.433 2.285 0.764 1.00 0.00 C ATOM 256 O HIS A 15 -7.170 2.859 1.545 1.00 0.00 O ATOM 257 CB HIS A 15 -4.022 1.572 0.637 1.00 0.00 C ATOM 258 CG HIS A 15 -3.211 2.411 1.585 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.585 3.695 1.950 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.035 2.161 2.246 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.650 4.164 2.796 1.00 0.00 C ATOM 262 NE2 HIS A 15 -1.682 3.269 3.011 1.00 0.00 N ATOM 0 H HIS A 15 -5.098 -0.436 0.014 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.374 1.336 2.333 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.500 0.639 0.425 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.141 2.093 -0.313 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.469 1.243 2.182 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.679 5.145 3.247 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.861 3.375 3.607 1.00 0.00 H new ATOM 270 N SER A 16 -6.514 2.496 -0.521 1.00 0.00 N ATOM 271 CA SER A 16 -7.523 3.454 -1.050 1.00 0.00 C ATOM 272 C SER A 16 -8.925 2.922 -0.768 1.00 0.00 C ATOM 273 O SER A 16 -9.907 3.628 -0.874 1.00 0.00 O ATOM 274 CB SER A 16 -7.261 3.524 -2.552 1.00 0.00 C ATOM 275 OG SER A 16 -7.895 2.423 -3.189 1.00 0.00 O ATOM 0 H SER A 16 -5.927 2.048 -1.225 1.00 0.00 H new ATOM 0 HA SER A 16 -7.451 4.439 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.642 4.462 -2.956 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.189 3.505 -2.748 1.00 0.00 H new ATOM 0 HG SER A 16 -7.731 2.465 -4.154 1.00 0.00 H new ATOM 281 N ALA A 17 -9.018 1.677 -0.396 1.00 0.00 N ATOM 282 CA ALA A 17 -10.349 1.089 -0.087 1.00 0.00 C ATOM 283 C ALA A 17 -10.928 1.783 1.144 1.00 0.00 C ATOM 284 O ALA A 17 -12.075 2.182 1.166 1.00 0.00 O ATOM 285 CB ALA A 17 -10.079 -0.390 0.200 1.00 0.00 C ATOM 0 H ALA A 17 -8.228 1.040 -0.293 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.065 1.210 -0.900 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.017 -0.892 0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.630 -0.855 -0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.397 -0.478 1.046 1.00 0.00 H new ATOM 291 N LYS A 18 -10.131 1.945 2.166 1.00 0.00 N ATOM 292 CA LYS A 18 -10.628 2.633 3.390 1.00 0.00 C ATOM 293 C LYS A 18 -10.731 4.132 3.119 1.00 0.00 C ATOM 294 O LYS A 18 -11.448 4.853 3.784 1.00 0.00 O ATOM 295 CB LYS A 18 -9.583 2.345 4.476 1.00 0.00 C ATOM 296 CG LYS A 18 -9.098 0.899 4.356 1.00 0.00 C ATOM 297 CD LYS A 18 -8.602 0.408 5.718 1.00 0.00 C ATOM 298 CE LYS A 18 -9.533 -0.693 6.231 1.00 0.00 C ATOM 299 NZ LYS A 18 -8.688 -1.526 7.132 1.00 0.00 N ATOM 0 H LYS A 18 -9.161 1.632 2.205 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.616 2.287 3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.741 3.030 4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.014 2.513 5.463 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.908 0.262 4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.296 0.834 3.621 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.584 0.028 5.631 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.574 1.235 6.427 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.384 -0.272 6.766 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.935 -1.285 5.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.258 -2.303 7.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.890 -1.919 6.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.325 -0.938 7.909 1.00 0.00 H new ATOM 313 N LYS A 19 -10.021 4.597 2.133 1.00 0.00 N ATOM 314 CA LYS A 19 -10.066 6.049 1.788 1.00 0.00 C ATOM 315 C LYS A 19 -11.242 6.332 0.846 1.00 0.00 C ATOM 316 O LYS A 19 -12.237 6.913 1.235 1.00 0.00 O ATOM 317 CB LYS A 19 -8.737 6.335 1.086 1.00 0.00 C ATOM 318 CG LYS A 19 -7.925 7.339 1.907 1.00 0.00 C ATOM 319 CD LYS A 19 -8.294 8.766 1.491 1.00 0.00 C ATOM 320 CE LYS A 19 -9.067 9.446 2.621 1.00 0.00 C ATOM 321 NZ LYS A 19 -10.304 9.969 1.977 1.00 0.00 N ATOM 0 H LYS A 19 -9.407 4.033 1.546 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.204 6.677 2.668 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.173 5.410 0.964 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.920 6.731 0.087 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.122 7.198 2.970 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.859 7.170 1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.392 9.333 1.261 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.898 8.746 0.584 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.304 8.741 3.418 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.485 10.251 3.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.889 10.451 2.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.047 10.642 1.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.841 9.180 1.564 1.00 0.00 H new ATOM 335 N PHE A 20 -11.134 5.927 -0.392 1.00 0.00 N ATOM 336 CA PHE A 20 -12.243 6.171 -1.360 1.00 0.00 C ATOM 337 C PHE A 20 -13.174 4.956 -1.413 1.00 0.00 C ATOM 338 O PHE A 20 -14.382 5.097 -1.423 1.00 0.00 O ATOM 339 CB PHE A 20 -11.553 6.377 -2.713 1.00 0.00 C ATOM 340 CG PHE A 20 -12.428 7.219 -3.619 1.00 0.00 C ATOM 341 CD1 PHE A 20 -13.779 7.430 -3.307 1.00 0.00 C ATOM 342 CD2 PHE A 20 -11.884 7.788 -4.778 1.00 0.00 C ATOM 343 CE1 PHE A 20 -14.580 8.210 -4.150 1.00 0.00 C ATOM 344 CE2 PHE A 20 -12.685 8.568 -5.620 1.00 0.00 C ATOM 345 CZ PHE A 20 -14.033 8.778 -5.307 1.00 0.00 C ATOM 0 H PHE A 20 -10.325 5.437 -0.775 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.854 7.029 -1.080 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -10.589 6.865 -2.568 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -11.354 5.412 -3.180 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.202 6.990 -2.416 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.845 7.624 -5.022 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -15.620 8.373 -3.908 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -12.263 9.008 -6.511 1.00 0.00 H new ATOM 0 HZ PHE A 20 -14.651 9.378 -5.958 1.00 0.00 H new HETATM 355 N NH2 A 21 -12.660 3.756 -1.447 1.00 0.00 N TER 358 NH2 A 21