USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 167 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 ILE N :NH3+ 178:sc= -0.862 (180deg=-0.972) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -1.21 K(o=-1.2,f=0.0066) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0313) USER MOD Single : A 17 TYR OH : rot -170:sc= 0.912 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.205 0.999 -0.239 1.00 13.00 N ATOM 2 CA ILE A 1 2.944 0.769 -1.502 1.00 1.13 C ATOM 3 C ILE A 1 4.452 0.762 -1.269 1.00 54.42 C ATOM 4 O ILE A 1 5.220 0.311 -2.120 1.00 20.10 O ATOM 5 CB ILE A 1 2.578 1.820 -2.582 1.00 73.40 C ATOM 6 CG1 ILE A 1 2.582 3.251 -2.017 1.00 75.45 C ATOM 7 CG2 ILE A 1 1.222 1.498 -3.186 1.00 32.02 C ATOM 8 CD1 ILE A 1 3.958 3.874 -1.899 1.00 14.14 C ATOM 0 H1 ILE A 1 1.184 1.032 -0.435 1.00 13.00 H new ATOM 0 H2 ILE A 1 2.405 0.225 0.426 1.00 13.00 H new ATOM 0 H3 ILE A 1 2.506 1.902 0.180 1.00 13.00 H new ATOM 0 HA ILE A 1 2.644 -0.213 -1.868 1.00 1.13 H new ATOM 0 HB ILE A 1 3.341 1.773 -3.359 1.00 73.40 H new ATOM 0 HG12 ILE A 1 1.964 3.882 -2.656 1.00 75.45 H new ATOM 0 HG13 ILE A 1 2.116 3.241 -1.032 1.00 75.45 H new ATOM 0 HG21 ILE A 1 0.975 2.242 -3.943 1.00 32.02 H new ATOM 0 HG22 ILE A 1 1.254 0.510 -3.645 1.00 32.02 H new ATOM 0 HG23 ILE A 1 0.463 1.510 -2.404 1.00 32.02 H new ATOM 0 HD11 ILE A 1 3.868 4.881 -1.493 1.00 14.14 H new ATOM 0 HD12 ILE A 1 4.576 3.269 -1.235 1.00 14.14 H new ATOM 0 HD13 ILE A 1 4.422 3.920 -2.884 1.00 14.14 H new ATOM 22 N GLY A 2 4.869 1.257 -0.115 1.00 53.42 N ATOM 23 CA GLY A 2 6.275 1.297 0.214 1.00 32.44 C ATOM 24 C GLY A 2 6.501 1.964 1.547 1.00 61.12 C ATOM 25 O GLY A 2 5.888 1.582 2.545 1.00 63.43 O ATOM 0 H GLY A 2 4.252 1.634 0.604 1.00 53.42 H new ATOM 0 HA2 GLY A 2 6.675 0.283 0.238 1.00 32.44 H new ATOM 0 HA3 GLY A 2 6.818 1.835 -0.563 1.00 32.44 H new ATOM 29 N LEU A 3 7.349 2.974 1.573 1.00 1.34 N ATOM 30 CA LEU A 3 7.603 3.702 2.802 1.00 63.02 C ATOM 31 C LEU A 3 6.751 4.964 2.841 1.00 11.03 C ATOM 32 O LEU A 3 6.200 5.385 1.824 1.00 61.34 O ATOM 33 CB LEU A 3 9.093 4.053 2.965 1.00 50.24 C ATOM 34 CG LEU A 3 9.685 5.024 1.934 1.00 11.35 C ATOM 35 CD1 LEU A 3 10.979 5.621 2.461 1.00 2.04 C ATOM 36 CD2 LEU A 3 9.947 4.319 0.611 1.00 52.42 C ATOM 0 H LEU A 3 7.871 3.308 0.763 1.00 1.34 H new ATOM 0 HA LEU A 3 7.331 3.055 3.636 1.00 63.02 H new ATOM 0 HB2 LEU A 3 9.236 4.480 3.957 1.00 50.24 H new ATOM 0 HB3 LEU A 3 9.667 3.127 2.931 1.00 50.24 H new ATOM 0 HG LEU A 3 8.961 5.821 1.765 1.00 11.35 H new ATOM 0 HD11 LEU A 3 11.390 6.308 1.722 1.00 2.04 H new ATOM 0 HD12 LEU A 3 10.780 6.161 3.387 1.00 2.04 H new ATOM 0 HD13 LEU A 3 11.696 4.823 2.653 1.00 2.04 H new ATOM 0 HD21 LEU A 3 10.366 5.028 -0.103 1.00 52.42 H new ATOM 0 HD22 LEU A 3 10.652 3.502 0.767 1.00 52.42 H new ATOM 0 HD23 LEU A 3 9.011 3.921 0.219 1.00 52.42 H new ATOM 48 N ARG A 4 6.642 5.562 4.016 1.00 63.40 N ATOM 49 CA ARG A 4 5.832 6.761 4.202 1.00 61.24 C ATOM 50 C ARG A 4 6.640 8.006 3.851 1.00 65.31 C ATOM 51 O ARG A 4 6.171 9.130 4.014 1.00 42.14 O ATOM 52 CB ARG A 4 5.325 6.824 5.645 1.00 4.55 C ATOM 53 CG ARG A 4 4.532 5.588 6.056 1.00 52.15 C ATOM 54 CD ARG A 4 3.297 5.401 5.186 1.00 34.44 C ATOM 55 NE ARG A 4 2.744 4.051 5.295 1.00 4.11 N ATOM 56 CZ ARG A 4 1.609 3.663 4.714 1.00 73.22 C ATOM 57 NH1 ARG A 4 0.820 4.551 4.121 1.00 53.50 N ATOM 58 NH2 ARG A 4 1.239 2.391 4.768 1.00 1.33 N ATOM 0 H ARG A 4 7.107 5.236 4.863 1.00 63.40 H new ATOM 0 HA ARG A 4 4.972 6.720 3.534 1.00 61.24 H new ATOM 0 HB2 ARG A 4 6.175 6.943 6.317 1.00 4.55 H new ATOM 0 HB3 ARG A 4 4.698 7.707 5.765 1.00 4.55 H new ATOM 0 HG2 ARG A 4 5.168 4.706 5.981 1.00 52.15 H new ATOM 0 HG3 ARG A 4 4.232 5.678 7.100 1.00 52.15 H new ATOM 0 HD2 ARG A 4 2.538 6.127 5.475 1.00 34.44 H new ATOM 0 HD3 ARG A 4 3.553 5.604 4.146 1.00 34.44 H new ATOM 0 HE ARG A 4 3.258 3.366 5.849 1.00 4.11 H new ATOM 0 HH11 ARG A 4 1.081 5.537 4.108 1.00 53.50 H new ATOM 0 HH12 ARG A 4 -0.047 4.247 3.678 1.00 53.50 H new ATOM 0 HH21 ARG A 4 1.823 1.710 5.254 1.00 1.33 H new ATOM 0 HH22 ARG A 4 0.371 2.093 4.324 1.00 1.33 H new ATOM 72 N GLY A 5 7.867 7.781 3.391 1.00 1.34 N ATOM 73 CA GLY A 5 8.725 8.848 2.894 1.00 71.41 C ATOM 74 C GLY A 5 9.283 9.745 3.983 1.00 1.13 C ATOM 75 O GLY A 5 10.500 9.861 4.129 1.00 75.33 O ATOM 0 H GLY A 5 8.293 6.855 3.353 1.00 1.34 H new ATOM 0 HA2 GLY A 5 9.554 8.407 2.340 1.00 71.41 H new ATOM 0 HA3 GLY A 5 8.159 9.457 2.189 1.00 71.41 H new ATOM 79 N LEU A 6 8.401 10.373 4.748 1.00 71.11 N ATOM 80 CA LEU A 6 8.813 11.239 5.847 1.00 13.43 C ATOM 81 C LEU A 6 8.642 10.537 7.187 1.00 30.14 C ATOM 82 O LEU A 6 8.840 11.136 8.242 1.00 51.34 O ATOM 83 CB LEU A 6 8.019 12.555 5.841 1.00 62.33 C ATOM 84 CG LEU A 6 8.408 13.571 4.761 1.00 53.02 C ATOM 85 CD1 LEU A 6 9.906 13.818 4.779 1.00 33.00 C ATOM 86 CD2 LEU A 6 7.950 13.115 3.384 1.00 53.43 C ATOM 0 H LEU A 6 7.391 10.299 4.628 1.00 71.11 H new ATOM 0 HA LEU A 6 9.869 11.469 5.705 1.00 13.43 H new ATOM 0 HB2 LEU A 6 6.962 12.317 5.724 1.00 62.33 H new ATOM 0 HB3 LEU A 6 8.133 13.029 6.816 1.00 62.33 H new ATOM 0 HG LEU A 6 7.901 14.510 4.983 1.00 53.02 H new ATOM 0 HD11 LEU A 6 10.165 14.542 4.006 1.00 33.00 H new ATOM 0 HD12 LEU A 6 10.199 14.208 5.754 1.00 33.00 H new ATOM 0 HD13 LEU A 6 10.431 12.882 4.590 1.00 33.00 H new ATOM 0 HD21 LEU A 6 8.241 13.857 2.640 1.00 53.43 H new ATOM 0 HD22 LEU A 6 8.415 12.159 3.144 1.00 53.43 H new ATOM 0 HD23 LEU A 6 6.866 13.003 3.380 1.00 53.43 H new ATOM 98 N GLY A 7 8.278 9.263 7.138 1.00 64.13 N ATOM 99 CA GLY A 7 7.989 8.534 8.356 1.00 64.12 C ATOM 100 C GLY A 7 6.690 8.998 8.972 1.00 34.43 C ATOM 101 O GLY A 7 6.645 9.391 10.133 1.00 2.40 O ATOM 0 H GLY A 7 8.178 8.723 6.279 1.00 64.13 H new ATOM 0 HA2 GLY A 7 7.932 7.467 8.140 1.00 64.12 H new ATOM 0 HA3 GLY A 7 8.803 8.672 9.068 1.00 64.12 H new ATOM 105 N ARG A 8 5.638 8.963 8.170 1.00 52.22 N ATOM 106 CA ARG A 8 4.325 9.440 8.578 1.00 41.24 C ATOM 107 C ARG A 8 3.756 8.594 9.717 1.00 62.11 C ATOM 108 O ARG A 8 3.770 9.007 10.875 1.00 42.53 O ATOM 109 CB ARG A 8 3.386 9.416 7.376 1.00 51.32 C ATOM 110 CG ARG A 8 3.919 10.179 6.172 1.00 24.33 C ATOM 111 CD ARG A 8 3.982 11.671 6.439 1.00 74.13 C ATOM 112 NE ARG A 8 2.665 12.204 6.770 1.00 21.12 N ATOM 113 CZ ARG A 8 2.434 13.468 7.125 1.00 62.43 C ATOM 114 NH1 ARG A 8 3.426 14.354 7.143 1.00 62.44 N ATOM 115 NH2 ARG A 8 1.208 13.851 7.458 1.00 12.15 N ATOM 0 H ARG A 8 5.670 8.603 7.216 1.00 52.22 H new ATOM 0 HA ARG A 8 4.422 10.461 8.946 1.00 41.24 H new ATOM 0 HB2 ARG A 8 3.204 8.381 7.088 1.00 51.32 H new ATOM 0 HB3 ARG A 8 2.425 9.839 7.668 1.00 51.32 H new ATOM 0 HG2 ARG A 8 4.914 9.812 5.919 1.00 24.33 H new ATOM 0 HG3 ARG A 8 3.281 9.990 5.309 1.00 24.33 H new ATOM 0 HD2 ARG A 8 4.673 11.868 7.259 1.00 74.13 H new ATOM 0 HD3 ARG A 8 4.375 12.184 5.561 1.00 74.13 H new ATOM 0 HE ARG A 8 1.869 11.568 6.727 1.00 21.12 H new ATOM 0 HH11 ARG A 8 4.370 14.068 6.884 1.00 62.44 H new ATOM 0 HH12 ARG A 8 3.242 15.320 7.416 1.00 62.44 H new ATOM 0 HH21 ARG A 8 0.442 13.178 7.442 1.00 12.15 H new ATOM 0 HH22 ARG A 8 1.032 14.818 7.730 1.00 12.15 H new ATOM 129 N LYS A 9 3.260 7.410 9.380 1.00 40.45 N ATOM 130 CA LYS A 9 2.768 6.468 10.384 1.00 13.34 C ATOM 131 C LYS A 9 3.924 5.990 11.259 1.00 2.33 C ATOM 132 O LYS A 9 3.748 5.635 12.422 1.00 61.44 O ATOM 133 CB LYS A 9 2.101 5.273 9.694 1.00 12.43 C ATOM 134 CG LYS A 9 1.333 4.360 10.633 1.00 1.21 C ATOM 135 CD LYS A 9 0.200 5.101 11.320 1.00 23.34 C ATOM 136 CE LYS A 9 -0.620 4.176 12.198 1.00 34.31 C ATOM 137 NZ LYS A 9 -1.659 4.917 12.955 1.00 34.54 N ATOM 0 H LYS A 9 3.187 7.077 8.419 1.00 40.45 H new ATOM 0 HA LYS A 9 2.033 6.969 11.014 1.00 13.34 H new ATOM 0 HB2 LYS A 9 1.420 5.644 8.928 1.00 12.43 H new ATOM 0 HB3 LYS A 9 2.867 4.689 9.183 1.00 12.43 H new ATOM 0 HG2 LYS A 9 0.931 3.515 10.074 1.00 1.21 H new ATOM 0 HG3 LYS A 9 2.011 3.953 11.383 1.00 1.21 H new ATOM 0 HD2 LYS A 9 0.608 5.911 11.925 1.00 23.34 H new ATOM 0 HD3 LYS A 9 -0.445 5.558 10.569 1.00 23.34 H new ATOM 0 HE2 LYS A 9 -1.094 3.413 11.580 1.00 34.31 H new ATOM 0 HE3 LYS A 9 0.038 3.658 12.895 1.00 34.31 H new ATOM 0 HZ1 LYS A 9 -2.200 4.252 13.544 1.00 34.54 H new ATOM 0 HZ2 LYS A 9 -1.205 5.628 13.563 1.00 34.54 H new ATOM 0 HZ3 LYS A 9 -2.302 5.391 12.289 1.00 34.54 H new ATOM 151 N ILE A 10 5.113 6.026 10.677 1.00 34.52 N ATOM 152 CA ILE A 10 6.341 5.592 11.333 1.00 15.34 C ATOM 153 C ILE A 10 6.931 6.750 12.153 1.00 31.42 C ATOM 154 O ILE A 10 8.142 6.849 12.340 1.00 4.24 O ATOM 155 CB ILE A 10 7.367 5.100 10.283 1.00 30.02 C ATOM 156 CG1 ILE A 10 6.675 4.232 9.225 1.00 71.42 C ATOM 157 CG2 ILE A 10 8.494 4.314 10.942 1.00 71.12 C ATOM 158 CD1 ILE A 10 6.054 2.964 9.777 1.00 43.40 C ATOM 0 H ILE A 10 5.256 6.361 9.724 1.00 34.52 H new ATOM 0 HA ILE A 10 6.110 4.764 12.004 1.00 15.34 H new ATOM 0 HB ILE A 10 7.797 5.977 9.800 1.00 30.02 H new ATOM 0 HG12 ILE A 10 5.899 4.822 8.737 1.00 71.42 H new ATOM 0 HG13 ILE A 10 7.402 3.964 8.458 1.00 71.42 H new ATOM 0 HG21 ILE A 10 9.199 3.981 10.180 1.00 71.12 H new ATOM 0 HG22 ILE A 10 9.010 4.951 11.661 1.00 71.12 H new ATOM 0 HG23 ILE A 10 8.080 3.447 11.457 1.00 71.12 H new ATOM 0 HD11 ILE A 10 5.585 2.406 8.967 1.00 43.40 H new ATOM 0 HD12 ILE A 10 6.828 2.351 10.239 1.00 43.40 H new ATOM 0 HD13 ILE A 10 5.302 3.222 10.523 1.00 43.40 H new ATOM 170 N ALA A 11 6.047 7.625 12.628 1.00 1.41 N ATOM 171 CA ALA A 11 6.425 8.891 13.266 1.00 33.24 C ATOM 172 C ALA A 11 7.412 8.735 14.426 1.00 43.32 C ATOM 173 O ALA A 11 8.042 9.710 14.827 1.00 42.25 O ATOM 174 CB ALA A 11 5.181 9.620 13.749 1.00 71.01 C ATOM 0 H ALA A 11 5.039 7.477 12.582 1.00 1.41 H new ATOM 0 HA ALA A 11 6.940 9.471 12.500 1.00 33.24 H new ATOM 0 HB1 ALA A 11 5.470 10.559 14.221 1.00 71.01 H new ATOM 0 HB2 ALA A 11 4.528 9.826 12.901 1.00 71.01 H new ATOM 0 HB3 ALA A 11 4.652 8.998 14.471 1.00 71.01 H new ATOM 180 N LEU A 12 7.552 7.536 14.973 1.00 1.43 N ATOM 181 CA LEU A 12 8.520 7.313 16.042 1.00 45.15 C ATOM 182 C LEU A 12 9.946 7.371 15.491 1.00 32.25 C ATOM 183 O LEU A 12 10.876 7.803 16.171 1.00 30.13 O ATOM 184 CB LEU A 12 8.254 5.973 16.733 1.00 32.13 C ATOM 185 CG LEU A 12 6.893 5.875 17.427 1.00 64.43 C ATOM 186 CD1 LEU A 12 6.719 4.513 18.076 1.00 45.12 C ATOM 187 CD2 LEU A 12 6.738 6.983 18.460 1.00 63.51 C ATOM 0 H LEU A 12 7.017 6.712 14.700 1.00 1.43 H new ATOM 0 HA LEU A 12 8.410 8.104 16.783 1.00 45.15 H new ATOM 0 HB2 LEU A 12 8.328 5.176 15.993 1.00 32.13 H new ATOM 0 HB3 LEU A 12 9.037 5.797 17.471 1.00 32.13 H new ATOM 0 HG LEU A 12 6.115 5.997 16.673 1.00 64.43 H new ATOM 0 HD11 LEU A 12 5.745 4.464 18.564 1.00 45.12 H new ATOM 0 HD12 LEU A 12 6.783 3.736 17.314 1.00 45.12 H new ATOM 0 HD13 LEU A 12 7.504 4.360 18.817 1.00 45.12 H new ATOM 0 HD21 LEU A 12 5.765 6.897 18.943 1.00 63.51 H new ATOM 0 HD22 LEU A 12 7.524 6.894 19.210 1.00 63.51 H new ATOM 0 HD23 LEU A 12 6.814 7.953 17.968 1.00 63.51 H new ATOM 199 N ILE A 13 10.103 6.944 14.243 1.00 31.12 N ATOM 200 CA ILE A 13 11.392 6.997 13.558 1.00 50.03 C ATOM 201 C ILE A 13 11.525 8.317 12.787 1.00 71.20 C ATOM 202 O ILE A 13 12.602 8.679 12.315 1.00 33.11 O ATOM 203 CB ILE A 13 11.557 5.798 12.590 1.00 51.30 C ATOM 204 CG1 ILE A 13 11.337 4.477 13.337 1.00 32.23 C ATOM 205 CG2 ILE A 13 12.931 5.808 11.927 1.00 75.14 C ATOM 206 CD1 ILE A 13 12.300 4.253 14.487 1.00 31.02 C ATOM 0 H ILE A 13 9.347 6.554 13.680 1.00 31.12 H new ATOM 0 HA ILE A 13 12.179 6.940 14.310 1.00 50.03 H new ATOM 0 HB ILE A 13 10.805 5.892 11.807 1.00 51.30 H new ATOM 0 HG12 ILE A 13 10.317 4.453 13.720 1.00 32.23 H new ATOM 0 HG13 ILE A 13 11.431 3.652 12.631 1.00 32.23 H new ATOM 0 HG21 ILE A 13 13.016 4.955 11.254 1.00 75.14 H new ATOM 0 HG22 ILE A 13 13.055 6.731 11.361 1.00 75.14 H new ATOM 0 HG23 ILE A 13 13.705 5.745 12.692 1.00 75.14 H new ATOM 0 HD11 ILE A 13 12.080 3.298 14.965 1.00 31.02 H new ATOM 0 HD12 ILE A 13 13.322 4.243 14.109 1.00 31.02 H new ATOM 0 HD13 ILE A 13 12.191 5.057 15.215 1.00 31.02 H new ATOM 218 N HIS A 14 10.412 9.041 12.694 1.00 73.13 N ATOM 219 CA HIS A 14 10.340 10.303 11.948 1.00 45.34 C ATOM 220 C HIS A 14 11.451 11.261 12.380 1.00 51.51 C ATOM 221 O HIS A 14 12.070 11.924 11.548 1.00 44.02 O ATOM 222 CB HIS A 14 8.963 10.948 12.183 1.00 12.45 C ATOM 223 CG HIS A 14 8.625 12.114 11.293 1.00 62.04 C ATOM 224 ND1 HIS A 14 7.359 12.330 10.787 1.00 25.13 N ATOM 225 CD2 HIS A 14 9.378 13.146 10.846 1.00 22.53 C ATOM 226 CE1 HIS A 14 7.355 13.435 10.069 1.00 13.05 C ATOM 227 NE2 HIS A 14 8.566 13.952 10.090 1.00 25.52 N ATOM 0 H HIS A 14 9.531 8.772 13.133 1.00 73.13 H new ATOM 0 HA HIS A 14 10.474 10.094 10.887 1.00 45.34 H new ATOM 0 HB2 HIS A 14 8.198 10.183 12.054 1.00 12.45 H new ATOM 0 HB3 HIS A 14 8.910 11.280 13.220 1.00 12.45 H new ATOM 0 HD2 HIS A 14 10.427 13.306 11.048 1.00 22.53 H new ATOM 0 HE1 HIS A 14 6.502 13.847 9.551 1.00 13.05 H new ATOM 0 HE2 HIS A 14 8.853 14.811 9.621 1.00 25.52 H new ATOM 236 N LYS A 15 11.720 11.301 13.678 1.00 55.42 N ATOM 237 CA LYS A 15 12.673 12.254 14.242 1.00 2.24 C ATOM 238 C LYS A 15 14.109 11.983 13.792 1.00 13.42 C ATOM 239 O LYS A 15 15.010 12.769 14.084 1.00 53.01 O ATOM 240 CB LYS A 15 12.607 12.226 15.769 1.00 14.00 C ATOM 241 CG LYS A 15 13.046 10.903 16.380 1.00 44.32 C ATOM 242 CD LYS A 15 13.092 10.983 17.897 1.00 34.42 C ATOM 243 CE LYS A 15 13.718 9.741 18.504 1.00 24.30 C ATOM 244 NZ LYS A 15 13.856 9.859 19.981 1.00 33.10 N ATOM 0 H LYS A 15 11.290 10.682 14.365 1.00 55.42 H new ATOM 0 HA LYS A 15 12.390 13.239 13.872 1.00 2.24 H new ATOM 0 HB2 LYS A 15 13.235 13.024 16.165 1.00 14.00 H new ATOM 0 HB3 LYS A 15 11.585 12.439 16.083 1.00 14.00 H new ATOM 0 HG2 LYS A 15 12.358 10.114 16.076 1.00 44.32 H new ATOM 0 HG3 LYS A 15 14.030 10.633 15.998 1.00 44.32 H new ATOM 0 HD2 LYS A 15 13.661 11.862 18.198 1.00 34.42 H new ATOM 0 HD3 LYS A 15 12.082 11.109 18.286 1.00 34.42 H new ATOM 0 HE2 LYS A 15 13.107 8.871 18.264 1.00 24.30 H new ATOM 0 HE3 LYS A 15 14.699 9.574 18.059 1.00 24.30 H new ATOM 0 HZ1 LYS A 15 14.287 8.992 20.360 1.00 33.10 H new ATOM 0 HZ2 LYS A 15 14.460 10.674 20.209 1.00 33.10 H new ATOM 0 HZ3 LYS A 15 12.917 9.994 20.408 1.00 33.10 H new ATOM 258 N LYS A 16 14.324 10.878 13.089 1.00 54.24 N ATOM 259 CA LYS A 16 15.656 10.528 12.617 1.00 60.24 C ATOM 260 C LYS A 16 16.101 11.508 11.531 1.00 24.24 C ATOM 261 O LYS A 16 17.255 11.931 11.501 1.00 35.31 O ATOM 262 CB LYS A 16 15.668 9.093 12.067 1.00 22.13 C ATOM 263 CG LYS A 16 16.966 8.322 12.314 1.00 74.14 C ATOM 264 CD LYS A 16 18.176 8.954 11.632 1.00 32.52 C ATOM 265 CE LYS A 16 18.027 9.008 10.116 1.00 63.34 C ATOM 266 NZ LYS A 16 17.996 7.657 9.499 1.00 3.55 N ATOM 0 H LYS A 16 13.595 10.211 12.834 1.00 54.24 H new ATOM 0 HA LYS A 16 16.350 10.587 13.455 1.00 60.24 H new ATOM 0 HB2 LYS A 16 14.843 8.540 12.515 1.00 22.13 H new ATOM 0 HB3 LYS A 16 15.482 9.129 10.994 1.00 22.13 H new ATOM 0 HG2 LYS A 16 17.150 8.265 13.387 1.00 74.14 H new ATOM 0 HG3 LYS A 16 16.848 7.299 11.956 1.00 74.14 H new ATOM 0 HD2 LYS A 16 18.320 9.964 12.016 1.00 32.52 H new ATOM 0 HD3 LYS A 16 19.071 8.386 11.886 1.00 32.52 H new ATOM 0 HE2 LYS A 16 17.110 9.541 9.863 1.00 63.34 H new ATOM 0 HE3 LYS A 16 18.854 9.578 9.693 1.00 63.34 H new ATOM 0 HZ1 LYS A 16 17.979 7.749 8.463 1.00 3.55 H new ATOM 0 HZ2 LYS A 16 18.842 7.125 9.786 1.00 3.55 H new ATOM 0 HZ3 LYS A 16 17.145 7.150 9.816 1.00 3.55 H new ATOM 280 N TYR A 17 15.176 11.882 10.655 1.00 3.15 N ATOM 281 CA TYR A 17 15.523 12.681 9.485 1.00 75.10 C ATOM 282 C TYR A 17 14.469 13.742 9.167 1.00 45.54 C ATOM 283 O TYR A 17 14.713 14.641 8.360 1.00 13.45 O ATOM 284 CB TYR A 17 15.725 11.768 8.272 1.00 21.51 C ATOM 285 CG TYR A 17 14.493 10.991 7.859 1.00 52.14 C ATOM 286 CD1 TYR A 17 14.005 9.947 8.637 1.00 5.03 C ATOM 287 CD2 TYR A 17 13.827 11.295 6.680 1.00 73.42 C ATOM 288 CE1 TYR A 17 12.891 9.228 8.250 1.00 73.55 C ATOM 289 CE2 TYR A 17 12.712 10.584 6.289 1.00 24.14 C ATOM 290 CZ TYR A 17 12.250 9.551 7.075 1.00 12.54 C ATOM 291 OH TYR A 17 11.146 8.837 6.678 1.00 22.21 O ATOM 0 H TYR A 17 14.186 11.647 10.731 1.00 3.15 H new ATOM 0 HA TYR A 17 16.450 13.206 9.716 1.00 75.10 H new ATOM 0 HB2 TYR A 17 16.057 12.374 7.429 1.00 21.51 H new ATOM 0 HB3 TYR A 17 16.526 11.063 8.493 1.00 21.51 H new ATOM 0 HD1 TYR A 17 14.506 9.694 9.560 1.00 5.03 H new ATOM 0 HD2 TYR A 17 14.188 12.101 6.059 1.00 73.42 H new ATOM 0 HE1 TYR A 17 12.525 8.419 8.864 1.00 73.55 H new ATOM 0 HE2 TYR A 17 12.203 10.836 5.370 1.00 24.14 H new ATOM 0 HH TYR A 17 10.912 9.081 5.758 1.00 22.21 H new ATOM 301 N GLY A 18 13.307 13.650 9.795 1.00 72.30 N ATOM 302 CA GLY A 18 12.244 14.595 9.507 1.00 4.40 C ATOM 303 C GLY A 18 11.992 15.542 10.660 1.00 51.11 C ATOM 304 O GLY A 18 12.943 15.820 11.417 1.00 4.45 O ATOM 305 OXT GLY A 18 10.844 16.011 10.814 1.00 0.00 O ATOM 0 H GLY A 18 13.080 12.944 10.495 1.00 72.30 H new ATOM 0 HA2 GLY A 18 12.502 15.169 8.617 1.00 4.40 H new ATOM 0 HA3 GLY A 18 11.328 14.050 9.280 1.00 4.40 H new TER 309 GLY A 18