USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 126 hydrogens (0 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 VAL N :NH3+ -141:sc= -0.392 (180deg=-1.08) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -128:sc= 1.5 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0367 X(o=-0.037,f=-0.056) USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= -0.0111 (180deg=-0.186) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.438 -0.021 -0.313 1.00 31.42 N ATOM 2 CA VAL A 1 -0.389 0.380 -1.242 1.00 25.40 C ATOM 3 C VAL A 1 0.171 -0.824 -1.991 1.00 63.25 C ATOM 4 O VAL A 1 0.382 -0.772 -3.203 1.00 55.34 O ATOM 5 CB VAL A 1 0.763 1.097 -0.513 1.00 12.25 C ATOM 6 CG1 VAL A 1 1.780 1.628 -1.512 1.00 32.54 C ATOM 7 CG2 VAL A 1 0.223 2.221 0.358 1.00 15.34 C ATOM 0 H1 VAL A 1 -2.198 0.688 -0.321 1.00 31.42 H new ATOM 0 H2 VAL A 1 -1.822 -0.944 -0.600 1.00 31.42 H new ATOM 0 H3 VAL A 1 -1.043 -0.094 0.646 1.00 31.42 H new ATOM 0 HA VAL A 1 -0.844 1.069 -1.954 1.00 25.40 H new ATOM 0 HB VAL A 1 1.266 0.376 0.132 1.00 12.25 H new ATOM 0 HG11 VAL A 1 2.586 2.131 -0.978 1.00 32.54 H new ATOM 0 HG12 VAL A 1 2.189 0.799 -2.090 1.00 32.54 H new ATOM 0 HG13 VAL A 1 1.294 2.335 -2.185 1.00 32.54 H new ATOM 0 HG21 VAL A 1 1.050 2.717 0.866 1.00 15.34 H new ATOM 0 HG22 VAL A 1 -0.305 2.943 -0.265 1.00 15.34 H new ATOM 0 HG23 VAL A 1 -0.463 1.810 1.098 1.00 15.34 H new ATOM 17 N PHE A 2 0.411 -1.909 -1.262 1.00 74.24 N ATOM 18 CA PHE A 2 0.947 -3.127 -1.858 1.00 71.50 C ATOM 19 C PHE A 2 -0.027 -3.708 -2.879 1.00 34.44 C ATOM 20 O PHE A 2 0.378 -4.185 -3.938 1.00 61.40 O ATOM 21 CB PHE A 2 1.243 -4.164 -0.772 1.00 3.30 C ATOM 22 CG PHE A 2 2.422 -5.040 -1.085 1.00 44.13 C ATOM 23 CD1 PHE A 2 3.704 -4.514 -1.116 1.00 20.51 C ATOM 24 CD2 PHE A 2 2.249 -6.389 -1.350 1.00 12.13 C ATOM 25 CE1 PHE A 2 4.791 -5.318 -1.404 1.00 23.15 C ATOM 26 CE2 PHE A 2 3.332 -7.197 -1.637 1.00 62.44 C ATOM 27 CZ PHE A 2 4.605 -6.661 -1.666 1.00 32.13 C ATOM 0 H PHE A 2 0.243 -1.970 -0.258 1.00 74.24 H new ATOM 0 HA PHE A 2 1.875 -2.872 -2.371 1.00 71.50 H new ATOM 0 HB2 PHE A 2 1.424 -3.649 0.171 1.00 3.30 H new ATOM 0 HB3 PHE A 2 0.363 -4.791 -0.630 1.00 3.30 H new ATOM 0 HD1 PHE A 2 3.855 -3.464 -0.913 1.00 20.51 H new ATOM 0 HD2 PHE A 2 1.256 -6.814 -1.332 1.00 12.13 H new ATOM 0 HE1 PHE A 2 5.785 -4.896 -1.424 1.00 23.15 H new ATOM 0 HE2 PHE A 2 3.184 -8.248 -1.839 1.00 62.44 H new ATOM 0 HZ PHE A 2 5.453 -7.291 -1.893 1.00 32.13 H new ATOM 37 N ALA A 3 -1.315 -3.665 -2.551 1.00 4.54 N ATOM 38 CA ALA A 3 -2.347 -4.185 -3.438 1.00 52.41 C ATOM 39 C ALA A 3 -2.260 -3.542 -4.818 1.00 64.12 C ATOM 40 O ALA A 3 -2.375 -4.222 -5.838 1.00 45.42 O ATOM 41 CB ALA A 3 -3.725 -3.957 -2.835 1.00 33.45 C ATOM 0 H ALA A 3 -1.668 -3.275 -1.677 1.00 4.54 H new ATOM 0 HA ALA A 3 -2.185 -5.257 -3.554 1.00 52.41 H new ATOM 0 HB1 ALA A 3 -4.486 -4.350 -3.508 1.00 33.45 H new ATOM 0 HB2 ALA A 3 -3.791 -4.468 -1.874 1.00 33.45 H new ATOM 0 HB3 ALA A 3 -3.886 -2.889 -2.689 1.00 33.45 H new ATOM 47 N SER A 4 -2.056 -2.229 -4.843 1.00 10.23 N ATOM 48 CA SER A 4 -1.958 -1.494 -6.098 1.00 44.23 C ATOM 49 C SER A 4 -0.782 -1.996 -6.931 1.00 2.32 C ATOM 50 O SER A 4 -0.902 -2.195 -8.140 1.00 74.13 O ATOM 51 CB SER A 4 -1.802 0.004 -5.826 1.00 72.32 C ATOM 52 OG SER A 4 -3.063 0.619 -5.623 1.00 24.53 O ATOM 0 H SER A 4 -1.955 -1.652 -4.008 1.00 10.23 H new ATOM 0 HA SER A 4 -2.877 -1.660 -6.660 1.00 44.23 H new ATOM 0 HB2 SER A 4 -1.175 0.154 -4.947 1.00 72.32 H new ATOM 0 HB3 SER A 4 -1.293 0.478 -6.665 1.00 72.32 H new ATOM 0 HG SER A 4 -2.936 1.575 -5.449 1.00 24.53 H new ATOM 58 N LEU A 5 0.356 -2.198 -6.275 1.00 14.01 N ATOM 59 CA LEU A 5 1.555 -2.677 -6.953 1.00 1.10 C ATOM 60 C LEU A 5 1.263 -3.948 -7.744 1.00 31.25 C ATOM 61 O LEU A 5 0.292 -4.660 -7.485 1.00 50.22 O ATOM 62 CB LEU A 5 2.669 -2.939 -5.937 1.00 53.25 C ATOM 63 CG LEU A 5 3.489 -1.721 -5.512 1.00 10.43 C ATOM 64 CD1 LEU A 5 4.442 -2.086 -4.385 1.00 21.45 C ATOM 65 CD2 LEU A 5 4.255 -1.153 -6.697 1.00 42.34 C ATOM 0 H LEU A 5 0.473 -2.037 -5.275 1.00 14.01 H new ATOM 0 HA LEU A 5 1.881 -1.905 -7.650 1.00 1.10 H new ATOM 0 HB2 LEU A 5 2.224 -3.381 -5.046 1.00 53.25 H new ATOM 0 HB3 LEU A 5 3.348 -3.681 -6.356 1.00 53.25 H new ATOM 0 HG LEU A 5 2.804 -0.956 -5.148 1.00 10.43 H new ATOM 0 HD11 LEU A 5 5.017 -1.207 -4.096 1.00 21.45 H new ATOM 0 HD12 LEU A 5 3.872 -2.445 -3.528 1.00 21.45 H new ATOM 0 HD13 LEU A 5 5.121 -2.869 -4.722 1.00 21.45 H new ATOM 0 HD21 LEU A 5 4.833 -0.287 -6.375 1.00 42.34 H new ATOM 0 HD22 LEU A 5 4.929 -1.913 -7.092 1.00 42.34 H new ATOM 0 HD23 LEU A 5 3.552 -0.852 -7.474 1.00 42.34 H new ATOM 77 N PRO A 6 2.123 -4.243 -8.729 1.00 63.24 N ATOM 78 CA PRO A 6 1.980 -5.431 -9.576 1.00 31.41 C ATOM 79 C PRO A 6 2.258 -6.723 -8.814 1.00 54.23 C ATOM 80 O PRO A 6 1.895 -7.810 -9.263 1.00 11.45 O ATOM 81 CB PRO A 6 3.031 -5.218 -10.668 1.00 3.12 C ATOM 82 CG PRO A 6 4.053 -4.333 -10.042 1.00 23.13 C ATOM 83 CD PRO A 6 3.303 -3.440 -9.093 1.00 54.01 C ATOM 0 HA PRO A 6 0.965 -5.539 -9.958 1.00 31.41 H new ATOM 0 HB2 PRO A 6 3.468 -6.164 -10.987 1.00 3.12 H new ATOM 0 HB3 PRO A 6 2.594 -4.755 -11.553 1.00 3.12 H new ATOM 0 HG2 PRO A 6 4.806 -4.919 -9.514 1.00 23.13 H new ATOM 0 HG3 PRO A 6 4.577 -3.747 -10.797 1.00 23.13 H new ATOM 0 HD2 PRO A 6 3.903 -3.189 -8.219 1.00 54.01 H new ATOM 0 HD3 PRO A 6 3.019 -2.500 -9.566 1.00 54.01 H new ATOM 91 N GLY A 7 2.903 -6.596 -7.659 1.00 24.21 N ATOM 92 CA GLY A 7 3.218 -7.762 -6.853 1.00 43.54 C ATOM 93 C GLY A 7 1.978 -8.446 -6.314 1.00 50.11 C ATOM 94 O GLY A 7 0.905 -8.361 -6.912 1.00 13.22 O ATOM 0 H GLY A 7 3.213 -5.707 -7.267 1.00 24.21 H new ATOM 0 HA2 GLY A 7 3.789 -8.471 -7.453 1.00 43.54 H new ATOM 0 HA3 GLY A 7 3.855 -7.463 -6.021 1.00 43.54 H new ATOM 98 N ILE A 8 2.125 -9.127 -5.183 1.00 33.31 N ATOM 99 CA ILE A 8 1.007 -9.829 -4.564 1.00 62.32 C ATOM 100 C ILE A 8 0.290 -8.940 -3.554 1.00 43.43 C ATOM 101 O ILE A 8 0.628 -7.766 -3.396 1.00 60.03 O ATOM 102 CB ILE A 8 1.472 -11.117 -3.858 1.00 45.51 C ATOM 103 CG1 ILE A 8 2.466 -10.782 -2.744 1.00 22.23 C ATOM 104 CG2 ILE A 8 2.096 -12.075 -4.861 1.00 62.24 C ATOM 105 CD1 ILE A 8 2.959 -11.997 -1.989 1.00 32.01 C ATOM 0 H ILE A 8 3.007 -9.208 -4.677 1.00 33.31 H new ATOM 0 HA ILE A 8 0.318 -10.092 -5.366 1.00 62.32 H new ATOM 0 HB ILE A 8 0.604 -11.603 -3.412 1.00 45.51 H new ATOM 0 HG12 ILE A 8 3.321 -10.261 -3.175 1.00 22.23 H new ATOM 0 HG13 ILE A 8 1.994 -10.094 -2.042 1.00 22.23 H new ATOM 0 HG21 ILE A 8 2.420 -12.980 -4.347 1.00 62.24 H new ATOM 0 HG22 ILE A 8 1.361 -12.334 -5.623 1.00 62.24 H new ATOM 0 HG23 ILE A 8 2.956 -11.599 -5.333 1.00 62.24 H new ATOM 0 HD11 ILE A 8 3.660 -11.685 -1.215 1.00 32.01 H new ATOM 0 HD12 ILE A 8 2.113 -12.507 -1.528 1.00 32.01 H new ATOM 0 HD13 ILE A 8 3.460 -12.676 -2.679 1.00 32.01 H new ATOM 117 N ILE A 9 -0.699 -9.506 -2.872 1.00 71.51 N ATOM 118 CA ILE A 9 -1.461 -8.765 -1.875 1.00 75.31 C ATOM 119 C ILE A 9 -1.376 -9.435 -0.508 1.00 30.40 C ATOM 120 O ILE A 9 -2.246 -9.247 0.343 1.00 25.21 O ATOM 121 CB ILE A 9 -2.942 -8.637 -2.280 1.00 1.23 C ATOM 122 CG1 ILE A 9 -3.574 -10.022 -2.430 1.00 33.02 C ATOM 123 CG2 ILE A 9 -3.071 -7.847 -3.573 1.00 42.34 C ATOM 124 CD1 ILE A 9 -4.366 -10.459 -1.217 1.00 72.35 C ATOM 0 H ILE A 9 -0.992 -10.476 -2.992 1.00 71.51 H new ATOM 0 HA ILE A 9 -1.021 -7.770 -1.817 1.00 75.31 H new ATOM 0 HB ILE A 9 -3.473 -8.099 -1.494 1.00 1.23 H new ATOM 0 HG12 ILE A 9 -4.229 -10.021 -3.301 1.00 33.02 H new ATOM 0 HG13 ILE A 9 -2.788 -10.752 -2.623 1.00 33.02 H new ATOM 0 HG21 ILE A 9 -4.123 -7.765 -3.846 1.00 42.34 H new ATOM 0 HG22 ILE A 9 -2.654 -6.850 -3.433 1.00 42.34 H new ATOM 0 HG23 ILE A 9 -2.529 -8.359 -4.368 1.00 42.34 H new ATOM 0 HD11 ILE A 9 -4.785 -11.449 -1.394 1.00 72.35 H new ATOM 0 HD12 ILE A 9 -3.710 -10.493 -0.347 1.00 72.35 H new ATOM 0 HD13 ILE A 9 -5.174 -9.750 -1.035 1.00 72.35 H new ATOM 136 N PHE A 10 -0.321 -10.217 -0.303 1.00 71.33 N ATOM 137 CA PHE A 10 -0.121 -10.915 0.961 1.00 22.33 C ATOM 138 C PHE A 10 -0.032 -9.927 2.120 1.00 1.41 C ATOM 139 O PHE A 10 -0.697 -10.089 3.144 1.00 71.54 O ATOM 140 CB PHE A 10 1.150 -11.766 0.903 1.00 11.30 C ATOM 141 CG PHE A 10 1.234 -12.794 1.995 1.00 52.32 C ATOM 142 CD1 PHE A 10 0.372 -13.879 2.011 1.00 51.53 C ATOM 143 CD2 PHE A 10 2.175 -12.676 3.005 1.00 52.31 C ATOM 144 CE1 PHE A 10 0.447 -14.825 3.015 1.00 74.43 C ATOM 145 CE2 PHE A 10 2.254 -13.620 4.011 1.00 4.34 C ATOM 146 CZ PHE A 10 1.390 -14.697 4.016 1.00 53.45 C ATOM 0 H PHE A 10 0.408 -10.383 -0.996 1.00 71.33 H new ATOM 0 HA PHE A 10 -0.979 -11.566 1.127 1.00 22.33 H new ATOM 0 HB2 PHE A 10 1.197 -12.269 -0.063 1.00 11.30 H new ATOM 0 HB3 PHE A 10 2.019 -11.111 0.964 1.00 11.30 H new ATOM 0 HD1 PHE A 10 -0.366 -13.986 1.230 1.00 51.53 H new ATOM 0 HD2 PHE A 10 2.855 -11.837 3.006 1.00 52.31 H new ATOM 0 HE1 PHE A 10 -0.232 -15.665 3.017 1.00 74.43 H new ATOM 0 HE2 PHE A 10 2.991 -13.515 4.793 1.00 4.34 H new ATOM 0 HZ PHE A 10 1.451 -15.437 4.800 1.00 53.45 H new ATOM 156 N THR A 11 0.796 -8.900 1.952 1.00 11.11 N ATOM 157 CA THR A 11 0.974 -7.885 2.983 1.00 23.41 C ATOM 158 C THR A 11 -0.359 -7.256 3.371 1.00 5.25 C ATOM 159 O THR A 11 -0.615 -6.999 4.548 1.00 50.22 O ATOM 160 CB THR A 11 1.937 -6.776 2.519 1.00 23.22 C ATOM 161 OG1 THR A 11 1.337 -6.016 1.464 1.00 22.23 O ATOM 162 CG2 THR A 11 3.254 -7.368 2.039 1.00 33.40 C ATOM 0 H THR A 11 1.354 -8.750 1.111 1.00 11.11 H new ATOM 0 HA THR A 11 1.402 -8.387 3.851 1.00 23.41 H new ATOM 0 HB THR A 11 2.139 -6.122 3.368 1.00 23.22 H new ATOM 0 HG1 THR A 11 1.954 -5.967 0.704 1.00 22.23 H new ATOM 0 HG21 THR A 11 3.918 -6.566 1.716 1.00 33.40 H new ATOM 0 HG22 THR A 11 3.722 -7.921 2.853 1.00 33.40 H new ATOM 0 HG23 THR A 11 3.067 -8.042 1.203 1.00 33.40 H new ATOM 170 N ARG A 12 -1.204 -7.010 2.376 1.00 71.20 N ATOM 171 CA ARG A 12 -2.511 -6.410 2.614 1.00 11.12 C ATOM 172 C ARG A 12 -3.370 -7.310 3.498 1.00 62.02 C ATOM 173 O ARG A 12 -4.032 -6.840 4.423 1.00 41.42 O ATOM 174 CB ARG A 12 -3.226 -6.149 1.287 1.00 4.40 C ATOM 175 CG ARG A 12 -2.502 -5.157 0.391 1.00 62.24 C ATOM 176 CD ARG A 12 -2.458 -3.771 1.015 1.00 64.13 C ATOM 177 NE ARG A 12 -1.287 -3.593 1.870 1.00 50.14 N ATOM 178 CZ ARG A 12 -1.028 -2.474 2.537 1.00 31.02 C ATOM 179 NH1 ARG A 12 -1.853 -1.440 2.450 1.00 51.24 N ATOM 180 NH2 ARG A 12 0.058 -2.388 3.295 1.00 73.30 N ATOM 0 H ARG A 12 -1.007 -7.217 1.397 1.00 71.20 H new ATOM 0 HA ARG A 12 -2.358 -5.462 3.129 1.00 11.12 H new ATOM 0 HB2 ARG A 12 -3.339 -7.093 0.753 1.00 4.40 H new ATOM 0 HB3 ARG A 12 -4.230 -5.776 1.492 1.00 4.40 H new ATOM 0 HG2 ARG A 12 -1.486 -5.506 0.206 1.00 62.24 H new ATOM 0 HG3 ARG A 12 -3.002 -5.106 -0.576 1.00 62.24 H new ATOM 0 HD2 ARG A 12 -2.449 -3.018 0.226 1.00 64.13 H new ATOM 0 HD3 ARG A 12 -3.363 -3.608 1.601 1.00 64.13 H new ATOM 0 HE ARG A 12 -0.633 -4.370 1.960 1.00 50.14 H new ATOM 0 HH11 ARG A 12 -2.689 -1.502 1.870 1.00 51.24 H new ATOM 0 HH12 ARG A 12 -1.651 -0.582 2.963 1.00 51.24 H new ATOM 0 HH21 ARG A 12 0.695 -3.182 3.366 1.00 73.30 H new ATOM 0 HH22 ARG A 12 0.256 -1.528 3.807 1.00 73.30 H new ATOM 194 N SER A 13 -3.354 -8.607 3.206 1.00 41.44 N ATOM 195 CA SER A 13 -4.134 -9.572 3.970 1.00 33.25 C ATOM 196 C SER A 13 -3.659 -9.629 5.419 1.00 31.11 C ATOM 197 O SER A 13 -4.467 -9.694 6.346 1.00 64.45 O ATOM 198 CB SER A 13 -4.034 -10.960 3.334 1.00 44.21 C ATOM 199 OG SER A 13 -5.019 -11.833 3.857 1.00 73.43 O ATOM 0 H SER A 13 -2.809 -9.013 2.445 1.00 41.44 H new ATOM 0 HA SER A 13 -5.175 -9.250 3.959 1.00 33.25 H new ATOM 0 HB2 SER A 13 -4.153 -10.878 2.254 1.00 44.21 H new ATOM 0 HB3 SER A 13 -3.043 -11.376 3.515 1.00 44.21 H new ATOM 0 HG SER A 13 -4.935 -12.713 3.433 1.00 73.43 H new ATOM 205 N GLN A 14 -2.343 -9.604 5.605 1.00 14.11 N ATOM 206 CA GLN A 14 -1.760 -9.653 6.941 1.00 70.45 C ATOM 207 C GLN A 14 -2.243 -8.482 7.789 1.00 34.25 C ATOM 208 O GLN A 14 -2.528 -8.638 8.977 1.00 3.12 O ATOM 209 CB GLN A 14 -0.233 -9.640 6.854 1.00 41.22 C ATOM 210 CG GLN A 14 0.454 -9.910 8.183 1.00 64.05 C ATOM 211 CD GLN A 14 0.299 -11.347 8.638 1.00 31.44 C ATOM 212 OE1 GLN A 14 0.641 -12.281 7.913 1.00 72.55 O ATOM 213 NE2 GLN A 14 -0.219 -11.533 9.847 1.00 53.21 N ATOM 0 H GLN A 14 -1.661 -9.550 4.848 1.00 14.11 H new ATOM 0 HA GLN A 14 -2.082 -10.579 7.417 1.00 70.45 H new ATOM 0 HB2 GLN A 14 0.088 -10.389 6.130 1.00 41.22 H new ATOM 0 HB3 GLN A 14 0.093 -8.671 6.476 1.00 41.22 H new ATOM 0 HG2 GLN A 14 1.514 -9.673 8.094 1.00 64.05 H new ATOM 0 HG3 GLN A 14 0.042 -9.246 8.943 1.00 64.05 H new ATOM 0 HE21 GLN A 14 -0.489 -10.730 10.415 1.00 53.21 H new ATOM 0 HE22 GLN A 14 -0.347 -12.479 10.207 1.00 53.21 H new ATOM 222 N LYS A 15 -2.334 -7.309 7.173 1.00 50.22 N ATOM 223 CA LYS A 15 -2.784 -6.110 7.870 1.00 22.05 C ATOM 224 C LYS A 15 -4.156 -6.329 8.500 1.00 23.30 C ATOM 225 O LYS A 15 -4.364 -6.029 9.675 1.00 21.30 O ATOM 226 CB LYS A 15 -2.837 -4.923 6.906 1.00 74.34 C ATOM 227 CG LYS A 15 -1.504 -4.216 6.737 1.00 40.11 C ATOM 228 CD LYS A 15 -1.691 -2.756 6.361 1.00 51.42 C ATOM 229 CE LYS A 15 -0.395 -1.973 6.503 1.00 44.05 C ATOM 230 NZ LYS A 15 -0.015 -1.783 7.930 1.00 43.12 N ATOM 0 H LYS A 15 -2.102 -7.163 6.191 1.00 50.22 H new ATOM 0 HA LYS A 15 -2.070 -5.893 8.664 1.00 22.05 H new ATOM 0 HB2 LYS A 15 -3.179 -5.272 5.932 1.00 74.34 H new ATOM 0 HB3 LYS A 15 -3.576 -4.207 7.266 1.00 74.34 H new ATOM 0 HG2 LYS A 15 -0.935 -4.284 7.664 1.00 40.11 H new ATOM 0 HG3 LYS A 15 -0.919 -4.719 5.967 1.00 40.11 H new ATOM 0 HD2 LYS A 15 -2.048 -2.687 5.334 1.00 51.42 H new ATOM 0 HD3 LYS A 15 -2.457 -2.311 6.996 1.00 51.42 H new ATOM 0 HE2 LYS A 15 0.405 -2.498 5.981 1.00 44.05 H new ATOM 0 HE3 LYS A 15 -0.504 -1.000 6.024 1.00 44.05 H new ATOM 0 HZ1 LYS A 15 0.714 -1.045 8.000 1.00 43.12 H new ATOM 0 HZ2 LYS A 15 -0.852 -1.496 8.477 1.00 43.12 H new ATOM 0 HZ3 LYS A 15 0.358 -2.676 8.312 1.00 43.12 H new