USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 154 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0559 X(o=-0.056,f=-0.0052) USER MOD Single : A 15 LYS NZ :NH3+ 157:sc= -0.0522 (180deg=-0.359) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 3 0.263 3.354 -4.806 1.00 34.34 N ATOM 36 CA LEU A 3 1.082 4.280 -5.580 1.00 23.43 C ATOM 37 C LEU A 3 0.547 4.424 -7.001 1.00 34.05 C ATOM 38 O LEU A 3 1.293 4.743 -7.926 1.00 53.13 O ATOM 39 CB LEU A 3 2.534 3.798 -5.616 1.00 51.41 C ATOM 40 CG LEU A 3 2.785 2.476 -6.341 1.00 75.40 C ATOM 41 CD1 LEU A 3 3.753 2.675 -7.497 1.00 12.44 C ATOM 42 CD2 LEU A 3 3.316 1.429 -5.373 1.00 13.05 C ATOM 0 HA LEU A 3 1.040 5.256 -5.096 1.00 23.43 H new ATOM 0 HB2 LEU A 3 3.140 4.570 -6.090 1.00 51.41 H new ATOM 0 HB3 LEU A 3 2.889 3.700 -4.590 1.00 51.41 H new ATOM 0 HG LEU A 3 1.837 2.121 -6.745 1.00 75.40 H new ATOM 0 HD11 LEU A 3 3.919 1.723 -8.001 1.00 12.44 H new ATOM 0 HD12 LEU A 3 3.333 3.391 -8.204 1.00 12.44 H new ATOM 0 HD13 LEU A 3 4.701 3.054 -7.116 1.00 12.44 H new ATOM 0 HD21 LEU A 3 3.489 0.494 -5.907 1.00 13.05 H new ATOM 0 HD22 LEU A 3 4.253 1.777 -4.938 1.00 13.05 H new ATOM 0 HD23 LEU A 3 2.587 1.264 -4.580 1.00 13.05 H new ATOM 54 N ARG A 4 -0.751 4.189 -7.165 1.00 31.11 N ATOM 55 CA ARG A 4 -1.387 4.294 -8.473 1.00 21.24 C ATOM 56 C ARG A 4 -1.505 5.753 -8.904 1.00 61.43 C ATOM 57 O ARG A 4 -0.874 6.177 -9.873 1.00 21.34 O ATOM 58 CB ARG A 4 -2.772 3.646 -8.443 1.00 73.33 C ATOM 59 CG ARG A 4 -2.747 2.143 -8.671 1.00 41.23 C ATOM 60 CD ARG A 4 -2.343 1.395 -7.410 1.00 53.23 C ATOM 61 NE ARG A 4 -2.775 0.000 -7.440 1.00 3.22 N ATOM 62 CZ ARG A 4 -2.906 -0.752 -6.352 1.00 40.55 C ATOM 63 NH1 ARG A 4 -2.641 -0.245 -5.156 1.00 51.12 N ATOM 64 NH2 ARG A 4 -3.304 -2.013 -6.461 1.00 5.15 N ATOM 0 H ARG A 4 -1.382 3.925 -6.409 1.00 31.11 H new ATOM 0 HA ARG A 4 -0.763 3.769 -9.196 1.00 21.24 H new ATOM 0 HB2 ARG A 4 -3.239 3.851 -7.480 1.00 73.33 H new ATOM 0 HB3 ARG A 4 -3.397 4.110 -9.205 1.00 73.33 H new ATOM 0 HG2 ARG A 4 -3.732 1.807 -8.995 1.00 41.23 H new ATOM 0 HG3 ARG A 4 -2.049 1.907 -9.475 1.00 41.23 H new ATOM 0 HD2 ARG A 4 -1.260 1.437 -7.295 1.00 53.23 H new ATOM 0 HD3 ARG A 4 -2.775 1.890 -6.540 1.00 53.23 H new ATOM 0 HE ARG A 4 -2.988 -0.420 -8.345 1.00 3.22 H new ATOM 0 HH11 ARG A 4 -2.336 0.724 -5.069 1.00 51.12 H new ATOM 0 HH12 ARG A 4 -2.742 -0.824 -4.323 1.00 51.12 H new ATOM 0 HH21 ARG A 4 -3.509 -2.405 -7.380 1.00 5.15 H new ATOM 0 HH22 ARG A 4 -3.404 -2.590 -5.626 1.00 5.15 H new ATOM 78 N ARG A 5 -2.318 6.515 -8.180 1.00 25.23 N ATOM 79 CA ARG A 5 -2.520 7.925 -8.489 1.00 3.13 C ATOM 80 C ARG A 5 -1.252 8.729 -8.214 1.00 12.12 C ATOM 81 O ARG A 5 -0.996 9.745 -8.862 1.00 24.24 O ATOM 82 CB ARG A 5 -3.681 8.488 -7.668 1.00 34.44 C ATOM 83 CG ARG A 5 -3.563 8.213 -6.177 1.00 42.53 C ATOM 84 CD ARG A 5 -4.136 9.356 -5.353 1.00 73.34 C ATOM 85 NE ARG A 5 -4.778 8.880 -4.131 1.00 2.24 N ATOM 86 CZ ARG A 5 -5.914 8.193 -4.116 1.00 72.54 C ATOM 87 NH1 ARG A 5 -6.531 7.901 -5.253 1.00 42.15 N ATOM 88 NH2 ARG A 5 -6.436 7.794 -2.963 1.00 41.32 N ATOM 0 H ARG A 5 -2.847 6.179 -7.375 1.00 25.23 H new ATOM 0 HA ARG A 5 -2.760 8.008 -9.549 1.00 3.13 H new ATOM 0 HB2 ARG A 5 -3.738 9.565 -7.827 1.00 34.44 H new ATOM 0 HB3 ARG A 5 -4.615 8.061 -8.035 1.00 34.44 H new ATOM 0 HG2 ARG A 5 -4.087 7.289 -5.934 1.00 42.53 H new ATOM 0 HG3 ARG A 5 -2.516 8.064 -5.915 1.00 42.53 H new ATOM 0 HD2 ARG A 5 -3.338 10.053 -5.096 1.00 73.34 H new ATOM 0 HD3 ARG A 5 -4.860 9.907 -5.952 1.00 73.34 H new ATOM 0 HE ARG A 5 -4.329 9.087 -3.239 1.00 2.24 H new ATOM 0 HH11 ARG A 5 -6.133 8.204 -6.142 1.00 42.15 H new ATOM 0 HH12 ARG A 5 -7.404 7.373 -5.239 1.00 42.15 H new ATOM 0 HH21 ARG A 5 -5.964 8.015 -2.086 1.00 41.32 H new ATOM 0 HH22 ARG A 5 -7.309 7.266 -2.954 1.00 41.32 H new ATOM 102 N LEU A 6 -0.463 8.268 -7.249 1.00 54.43 N ATOM 103 CA LEU A 6 0.778 8.944 -6.888 1.00 13.44 C ATOM 104 C LEU A 6 1.791 8.869 -8.025 1.00 73.54 C ATOM 105 O LEU A 6 2.157 9.886 -8.612 1.00 41.23 O ATOM 106 CB LEU A 6 1.369 8.324 -5.621 1.00 21.23 C ATOM 107 CG LEU A 6 2.643 8.977 -5.085 1.00 44.40 C ATOM 108 CD1 LEU A 6 2.447 10.477 -4.922 1.00 74.43 C ATOM 109 CD2 LEU A 6 3.052 8.345 -3.763 1.00 20.42 C ATOM 0 H LEU A 6 -0.661 7.429 -6.703 1.00 54.43 H new ATOM 0 HA LEU A 6 0.549 9.993 -6.700 1.00 13.44 H new ATOM 0 HB2 LEU A 6 0.611 8.356 -4.838 1.00 21.23 H new ATOM 0 HB3 LEU A 6 1.579 7.273 -5.819 1.00 21.23 H new ATOM 0 HG LEU A 6 3.443 8.812 -5.807 1.00 44.40 H new ATOM 0 HD11 LEU A 6 3.364 10.924 -4.539 1.00 74.43 H new ATOM 0 HD12 LEU A 6 2.203 10.919 -5.888 1.00 74.43 H new ATOM 0 HD13 LEU A 6 1.633 10.664 -4.222 1.00 74.43 H new ATOM 0 HD21 LEU A 6 3.961 8.823 -3.397 1.00 20.42 H new ATOM 0 HD22 LEU A 6 2.253 8.478 -3.034 1.00 20.42 H new ATOM 0 HD23 LEU A 6 3.236 7.281 -3.910 1.00 20.42 H new ATOM 121 N ALA A 7 2.238 7.655 -8.333 1.00 13.31 N ATOM 122 CA ALA A 7 3.205 7.446 -9.403 1.00 52.02 C ATOM 123 C ALA A 7 2.714 8.053 -10.713 1.00 73.11 C ATOM 124 O ALA A 7 3.512 8.426 -11.573 1.00 71.20 O ATOM 125 CB ALA A 7 3.484 5.961 -9.579 1.00 70.22 C ATOM 0 H ALA A 7 1.945 6.802 -7.856 1.00 13.31 H new ATOM 0 HA ALA A 7 4.132 7.948 -9.125 1.00 52.02 H new ATOM 0 HB1 ALA A 7 4.208 5.819 -10.381 1.00 70.22 H new ATOM 0 HB2 ALA A 7 3.886 5.554 -8.651 1.00 70.22 H new ATOM 0 HB3 ALA A 7 2.558 5.444 -9.830 1.00 70.22 H new ATOM 131 N ARG A 8 1.396 8.148 -10.859 1.00 2.14 N ATOM 132 CA ARG A 8 0.799 8.708 -12.065 1.00 62.01 C ATOM 133 C ARG A 8 1.196 10.171 -12.239 1.00 51.13 C ATOM 134 O ARG A 8 1.878 10.531 -13.199 1.00 24.32 O ATOM 135 CB ARG A 8 -0.725 8.585 -12.010 1.00 64.32 C ATOM 136 CG ARG A 8 -1.434 9.288 -13.156 1.00 32.50 C ATOM 137 CD ARG A 8 -1.083 8.661 -14.496 1.00 53.15 C ATOM 138 NE ARG A 8 -1.784 9.308 -15.603 1.00 21.41 N ATOM 139 CZ ARG A 8 -1.539 9.045 -16.882 1.00 22.23 C ATOM 140 NH1 ARG A 8 -0.616 8.153 -17.213 1.00 63.25 N ATOM 141 NH2 ARG A 8 -2.218 9.674 -17.832 1.00 13.43 N ATOM 0 H ARG A 8 0.722 7.844 -10.157 1.00 2.14 H new ATOM 0 HA ARG A 8 1.171 8.144 -12.920 1.00 62.01 H new ATOM 0 HB2 ARG A 8 -0.996 7.529 -12.019 1.00 64.32 H new ATOM 0 HB3 ARG A 8 -1.081 8.998 -11.066 1.00 64.32 H new ATOM 0 HG2 ARG A 8 -2.512 9.241 -13.002 1.00 32.50 H new ATOM 0 HG3 ARG A 8 -1.159 10.343 -13.163 1.00 32.50 H new ATOM 0 HD2 ARG A 8 -0.007 8.730 -14.658 1.00 53.15 H new ATOM 0 HD3 ARG A 8 -1.335 7.601 -14.477 1.00 53.15 H new ATOM 0 HE ARG A 8 -2.501 9.999 -15.382 1.00 21.41 H new ATOM 0 HH11 ARG A 8 -0.092 7.667 -16.485 1.00 63.25 H new ATOM 0 HH12 ARG A 8 -0.430 7.953 -18.196 1.00 63.25 H new ATOM 0 HH21 ARG A 8 -2.929 10.361 -17.581 1.00 13.43 H new ATOM 0 HH22 ARG A 8 -2.029 9.471 -18.814 1.00 13.43 H new ATOM 155 N LYS A 9 0.763 11.011 -11.305 1.00 41.34 N ATOM 156 CA LYS A 9 1.073 12.435 -11.354 1.00 13.32 C ATOM 157 C LYS A 9 2.579 12.662 -11.435 1.00 11.21 C ATOM 158 O LYS A 9 3.045 13.549 -12.151 1.00 75.12 O ATOM 159 CB LYS A 9 0.505 13.144 -10.122 1.00 21.22 C ATOM 160 CG LYS A 9 0.904 12.494 -8.808 1.00 64.35 C ATOM 161 CD LYS A 9 0.359 13.263 -7.617 1.00 32.20 C ATOM 162 CE LYS A 9 -1.128 13.007 -7.422 1.00 23.34 C ATOM 163 NZ LYS A 9 -1.780 14.094 -6.640 1.00 62.31 N ATOM 0 H LYS A 9 0.196 10.730 -10.505 1.00 41.34 H new ATOM 0 HA LYS A 9 0.612 12.851 -12.250 1.00 13.32 H new ATOM 0 HB2 LYS A 9 0.842 14.181 -10.122 1.00 21.22 H new ATOM 0 HB3 LYS A 9 -0.583 13.163 -10.193 1.00 21.22 H new ATOM 0 HG2 LYS A 9 0.534 11.469 -8.781 1.00 64.35 H new ATOM 0 HG3 LYS A 9 1.991 12.442 -8.742 1.00 64.35 H new ATOM 0 HD2 LYS A 9 0.900 12.973 -6.717 1.00 32.20 H new ATOM 0 HD3 LYS A 9 0.530 14.330 -7.762 1.00 32.20 H new ATOM 0 HE2 LYS A 9 -1.612 12.919 -8.395 1.00 23.34 H new ATOM 0 HE3 LYS A 9 -1.269 12.056 -6.909 1.00 23.34 H new ATOM 0 HZ1 LYS A 9 -2.792 13.883 -6.529 1.00 62.31 H new ATOM 0 HZ2 LYS A 9 -1.335 14.162 -5.702 1.00 62.31 H new ATOM 0 HZ3 LYS A 9 -1.668 14.998 -7.142 1.00 62.31 H new ATOM 177 N ILE A 10 3.335 11.855 -10.698 1.00 14.21 N ATOM 178 CA ILE A 10 4.788 11.967 -10.689 1.00 51.23 C ATOM 179 C ILE A 10 5.368 11.697 -12.073 1.00 43.23 C ATOM 180 O ILE A 10 6.050 12.545 -12.648 1.00 11.51 O ATOM 181 CB ILE A 10 5.422 10.992 -9.680 1.00 33.21 C ATOM 182 CG1 ILE A 10 4.887 11.262 -8.272 1.00 24.11 C ATOM 183 CG2 ILE A 10 6.938 11.111 -9.709 1.00 21.02 C ATOM 184 CD1 ILE A 10 5.113 10.117 -7.310 1.00 24.22 C ATOM 0 H ILE A 10 2.965 11.117 -10.099 1.00 14.21 H new ATOM 0 HA ILE A 10 5.024 12.989 -10.391 1.00 51.23 H new ATOM 0 HB ILE A 10 5.152 9.974 -9.962 1.00 33.21 H new ATOM 0 HG12 ILE A 10 5.365 12.158 -7.876 1.00 24.11 H new ATOM 0 HG13 ILE A 10 3.819 11.470 -8.332 1.00 24.11 H new ATOM 0 HG21 ILE A 10 7.371 10.415 -8.990 1.00 21.02 H new ATOM 0 HG22 ILE A 10 7.303 10.874 -10.709 1.00 21.02 H new ATOM 0 HG23 ILE A 10 7.228 12.129 -9.449 1.00 21.02 H new ATOM 0 HD11 ILE A 10 4.709 10.378 -6.332 1.00 24.22 H new ATOM 0 HD12 ILE A 10 4.612 9.224 -7.683 1.00 24.22 H new ATOM 0 HD13 ILE A 10 6.182 9.923 -7.221 1.00 24.22 H new ATOM 196 N ALA A 11 5.092 10.511 -12.604 1.00 34.52 N ATOM 197 CA ALA A 11 5.583 10.130 -13.922 1.00 73.13 C ATOM 198 C ALA A 11 5.137 11.130 -14.984 1.00 23.12 C ATOM 199 O ALA A 11 5.943 11.593 -15.792 1.00 71.53 O ATOM 200 CB ALA A 11 5.105 8.730 -14.280 1.00 1.14 C ATOM 0 H ALA A 11 4.530 9.797 -12.141 1.00 34.52 H new ATOM 0 HA ALA A 11 6.673 10.133 -13.891 1.00 73.13 H new ATOM 0 HB1 ALA A 11 5.479 8.459 -15.267 1.00 1.14 H new ATOM 0 HB2 ALA A 11 5.477 8.019 -13.543 1.00 1.14 H new ATOM 0 HB3 ALA A 11 4.015 8.708 -14.287 1.00 1.14 H new ATOM 206 N HIS A 12 3.850 11.459 -14.977 1.00 15.33 N ATOM 207 CA HIS A 12 3.297 12.405 -15.940 1.00 10.22 C ATOM 208 C HIS A 12 4.041 13.736 -15.882 1.00 51.04 C ATOM 209 O HIS A 12 4.582 14.199 -16.886 1.00 13.50 O ATOM 210 CB HIS A 12 1.808 12.628 -15.671 1.00 63.25 C ATOM 211 CG HIS A 12 0.974 12.660 -16.915 1.00 11.32 C ATOM 212 ND1 HIS A 12 0.155 13.720 -17.244 1.00 32.41 N ATOM 213 CD2 HIS A 12 0.836 11.756 -17.913 1.00 2.05 C ATOM 214 CE1 HIS A 12 -0.452 13.465 -18.389 1.00 61.24 C ATOM 215 NE2 HIS A 12 -0.055 12.279 -18.816 1.00 53.54 N ATOM 0 H HIS A 12 3.170 11.085 -14.315 1.00 15.33 H new ATOM 0 HA HIS A 12 3.419 11.983 -16.938 1.00 10.22 H new ATOM 0 HB2 HIS A 12 1.442 11.835 -15.018 1.00 63.25 H new ATOM 0 HB3 HIS A 12 1.681 13.568 -15.134 1.00 63.25 H new ATOM 0 HD2 HIS A 12 1.335 10.801 -17.985 1.00 2.05 H new ATOM 0 HE1 HIS A 12 -1.153 14.115 -18.891 1.00 61.24 H new ATOM 0 HE2 HIS A 12 -0.361 11.826 -19.677 1.00 53.54 H new ATOM 223 N ALA A 13 4.063 14.346 -14.702 1.00 30.43 N ATOM 224 CA ALA A 13 4.741 15.622 -14.514 1.00 2.05 C ATOM 225 C ALA A 13 6.173 15.565 -15.035 1.00 40.01 C ATOM 226 O ALA A 13 6.654 16.509 -15.662 1.00 2.12 O ATOM 227 CB ALA A 13 4.728 16.015 -13.044 1.00 1.03 C ATOM 0 H ALA A 13 3.619 13.977 -13.861 1.00 30.43 H new ATOM 0 HA ALA A 13 4.204 16.378 -15.086 1.00 2.05 H new ATOM 0 HB1 ALA A 13 5.238 16.970 -12.918 1.00 1.03 H new ATOM 0 HB2 ALA A 13 3.697 16.106 -12.701 1.00 1.03 H new ATOM 0 HB3 ALA A 13 5.239 15.251 -12.459 1.00 1.03 H new ATOM 233 N VAL A 14 6.850 14.452 -14.772 1.00 30.32 N ATOM 234 CA VAL A 14 8.227 14.272 -15.215 1.00 62.52 C ATOM 235 C VAL A 14 8.298 14.081 -16.726 1.00 73.30 C ATOM 236 O VAL A 14 9.279 14.459 -17.366 1.00 40.20 O ATOM 237 CB VAL A 14 8.885 13.062 -14.525 1.00 5.33 C ATOM 238 CG1 VAL A 14 10.296 12.849 -15.052 1.00 3.04 C ATOM 239 CG2 VAL A 14 8.894 13.251 -13.015 1.00 61.32 C ATOM 0 H VAL A 14 6.467 13.661 -14.254 1.00 30.32 H new ATOM 0 HA VAL A 14 8.768 15.177 -14.940 1.00 62.52 H new ATOM 0 HB VAL A 14 8.299 12.172 -14.754 1.00 5.33 H new ATOM 0 HG11 VAL A 14 10.745 11.990 -14.553 1.00 3.04 H new ATOM 0 HG12 VAL A 14 10.260 12.667 -16.126 1.00 3.04 H new ATOM 0 HG13 VAL A 14 10.896 13.737 -14.855 1.00 3.04 H new ATOM 0 HG21 VAL A 14 9.362 12.387 -12.543 1.00 61.32 H new ATOM 0 HG22 VAL A 14 9.456 14.151 -12.764 1.00 61.32 H new ATOM 0 HG23 VAL A 14 7.870 13.351 -12.655 1.00 61.32 H new ATOM 249 N LYS A 15 7.250 13.491 -17.292 1.00 10.12 N ATOM 250 CA LYS A 15 7.190 13.251 -18.729 1.00 23.53 C ATOM 251 C LYS A 15 6.776 14.515 -19.475 1.00 63.42 C ATOM 252 O LYS A 15 6.917 14.602 -20.695 1.00 60.02 O ATOM 253 CB LYS A 15 6.207 12.119 -19.037 1.00 25.43 C ATOM 254 CG LYS A 15 6.644 10.769 -18.492 1.00 53.44 C ATOM 255 CD LYS A 15 5.450 9.884 -18.175 1.00 64.10 C ATOM 256 CE LYS A 15 4.982 9.118 -19.403 1.00 40.51 C ATOM 257 NZ LYS A 15 5.975 8.094 -19.830 1.00 50.24 N ATOM 0 H LYS A 15 6.430 13.170 -16.777 1.00 10.12 H new ATOM 0 HA LYS A 15 8.185 12.961 -19.066 1.00 23.53 H new ATOM 0 HB2 LYS A 15 5.232 12.372 -18.620 1.00 25.43 H new ATOM 0 HB3 LYS A 15 6.081 12.042 -20.117 1.00 25.43 H new ATOM 0 HG2 LYS A 15 7.284 10.271 -19.220 1.00 53.44 H new ATOM 0 HG3 LYS A 15 7.240 10.915 -17.591 1.00 53.44 H new ATOM 0 HD2 LYS A 15 5.716 9.181 -17.386 1.00 64.10 H new ATOM 0 HD3 LYS A 15 4.633 10.496 -17.794 1.00 64.10 H new ATOM 0 HE2 LYS A 15 4.030 8.633 -19.187 1.00 40.51 H new ATOM 0 HE3 LYS A 15 4.806 9.816 -20.221 1.00 40.51 H new ATOM 0 HZ1 LYS A 15 5.496 7.356 -20.385 1.00 50.24 H new ATOM 0 HZ2 LYS A 15 6.709 8.544 -20.413 1.00 50.24 H new ATOM 0 HZ3 LYS A 15 6.415 7.665 -18.991 1.00 50.24 H new ATOM 271 N LYS A 16 6.266 15.493 -18.735 1.00 44.20 N ATOM 272 CA LYS A 16 5.834 16.754 -19.326 1.00 4.43 C ATOM 273 C LYS A 16 6.881 17.843 -19.109 1.00 54.13 C ATOM 274 O LYS A 16 7.178 18.621 -20.016 1.00 71.34 O ATOM 275 CB LYS A 16 4.497 17.191 -18.724 1.00 54.03 C ATOM 276 CG LYS A 16 3.986 18.513 -19.271 1.00 63.15 C ATOM 277 CD LYS A 16 2.878 19.085 -18.403 1.00 42.25 C ATOM 278 CE LYS A 16 1.681 18.149 -18.338 1.00 63.24 C ATOM 279 NZ LYS A 16 0.457 18.846 -17.855 1.00 64.02 N ATOM 0 H LYS A 16 6.142 15.437 -17.724 1.00 44.20 H new ATOM 0 HA LYS A 16 5.710 16.601 -20.398 1.00 4.43 H new ATOM 0 HB2 LYS A 16 3.753 16.417 -18.913 1.00 54.03 H new ATOM 0 HB3 LYS A 16 4.604 17.272 -17.642 1.00 54.03 H new ATOM 0 HG2 LYS A 16 4.808 19.226 -19.329 1.00 63.15 H new ATOM 0 HG3 LYS A 16 3.616 18.369 -20.286 1.00 63.15 H new ATOM 0 HD2 LYS A 16 3.258 19.262 -17.397 1.00 42.25 H new ATOM 0 HD3 LYS A 16 2.565 20.051 -18.800 1.00 42.25 H new ATOM 0 HE2 LYS A 16 1.494 17.730 -19.327 1.00 63.24 H new ATOM 0 HE3 LYS A 16 1.909 17.314 -17.675 1.00 63.24 H new ATOM 0 HZ1 LYS A 16 -0.336 18.174 -17.825 1.00 64.02 H new ATOM 0 HZ2 LYS A 16 0.627 19.224 -16.901 1.00 64.02 H new ATOM 0 HZ3 LYS A 16 0.225 19.627 -18.501 1.00 64.02 H new ATOM 293 N TYR A 17 7.436 17.892 -17.904 1.00 22.12 N ATOM 294 CA TYR A 17 8.449 18.886 -17.569 1.00 13.14 C ATOM 295 C TYR A 17 9.763 18.587 -18.283 1.00 23.03 C ATOM 296 O TYR A 17 10.397 19.481 -18.841 1.00 5.43 O ATOM 297 CB TYR A 17 8.674 18.925 -16.056 1.00 64.02 C ATOM 298 CG TYR A 17 7.834 19.961 -15.345 1.00 14.00 C ATOM 299 CD1 TYR A 17 6.544 19.665 -14.920 1.00 23.24 C ATOM 300 CD2 TYR A 17 8.328 21.236 -15.099 1.00 54.12 C ATOM 301 CE1 TYR A 17 5.772 20.608 -14.270 1.00 0.30 C ATOM 302 CE2 TYR A 17 7.563 22.185 -14.449 1.00 41.31 C ATOM 303 CZ TYR A 17 6.286 21.867 -14.037 1.00 20.24 C ATOM 304 OH TYR A 17 5.521 22.810 -13.390 1.00 13.10 O ATOM 0 H TYR A 17 7.202 17.255 -17.142 1.00 22.12 H new ATOM 0 HA TYR A 17 8.090 19.860 -17.901 1.00 13.14 H new ATOM 0 HB2 TYR A 17 8.453 17.942 -15.639 1.00 64.02 H new ATOM 0 HB3 TYR A 17 9.727 19.126 -15.859 1.00 64.02 H new ATOM 0 HD1 TYR A 17 6.138 18.681 -15.101 1.00 23.24 H new ATOM 0 HD2 TYR A 17 9.327 21.490 -15.421 1.00 54.12 H new ATOM 0 HE1 TYR A 17 4.772 20.361 -13.946 1.00 0.30 H new ATOM 0 HE2 TYR A 17 7.963 23.171 -14.264 1.00 41.31 H new ATOM 0 HH TYR A 17 6.031 23.642 -13.305 1.00 13.10 H new ATOM 314 N GLY A 18 10.166 17.320 -18.261 1.00 4.02 N ATOM 315 CA GLY A 18 11.403 16.924 -18.909 1.00 74.53 C ATOM 316 C GLY A 18 12.155 15.867 -18.126 1.00 23.33 C ATOM 317 O GLY A 18 13.252 15.463 -18.511 1.00 24.30 O ATOM 0 H GLY A 18 9.658 16.561 -17.806 1.00 4.02 H new ATOM 0 HA2 GLY A 18 11.182 16.544 -19.906 1.00 74.53 H new ATOM 0 HA3 GLY A 18 12.040 17.800 -19.036 1.00 74.53 H new