USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=2 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+ -164:sc= -1.29 (180deg=-1.97!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.011) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 47:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.291 -0.271 -0.333 1.00 32.13 N ATOM 2 CA ILE A 1 2.932 -0.468 0.984 1.00 13.40 C ATOM 3 C ILE A 1 4.355 0.062 0.932 1.00 23.34 C ATOM 4 O ILE A 1 5.164 -0.395 0.125 1.00 43.22 O ATOM 5 CB ILE A 1 2.971 -1.958 1.413 1.00 32.34 C ATOM 6 CG1 ILE A 1 1.581 -2.605 1.335 1.00 1.43 C ATOM 7 CG2 ILE A 1 3.530 -2.089 2.825 1.00 54.34 C ATOM 8 CD1 ILE A 1 1.229 -3.137 -0.039 1.00 11.44 C ATOM 0 H1 ILE A 1 1.261 -0.373 -0.236 1.00 32.13 H new ATOM 0 H2 ILE A 1 2.512 0.681 -0.688 1.00 32.13 H new ATOM 0 H3 ILE A 1 2.648 -0.982 -1.003 1.00 32.13 H new ATOM 0 HA ILE A 1 2.335 0.073 1.718 1.00 13.40 H new ATOM 0 HB ILE A 1 3.625 -2.484 0.718 1.00 32.34 H new ATOM 0 HG12 ILE A 1 1.530 -3.422 2.054 1.00 1.43 H new ATOM 0 HG13 ILE A 1 0.832 -1.871 1.633 1.00 1.43 H new ATOM 0 HG21 ILE A 1 3.551 -3.140 3.112 1.00 54.34 H new ATOM 0 HG22 ILE A 1 4.542 -1.684 2.855 1.00 54.34 H new ATOM 0 HG23 ILE A 1 2.897 -1.536 3.519 1.00 54.34 H new ATOM 0 HD11 ILE A 1 0.233 -3.579 -0.014 1.00 11.44 H new ATOM 0 HD12 ILE A 1 1.246 -2.320 -0.761 1.00 11.44 H new ATOM 0 HD13 ILE A 1 1.955 -3.895 -0.332 1.00 11.44 H new ATOM 22 N GLY A 2 4.651 1.036 1.776 1.00 23.40 N ATOM 23 CA GLY A 2 5.972 1.617 1.793 1.00 4.33 C ATOM 24 C GLY A 2 6.108 2.699 2.840 1.00 61.13 C ATOM 25 O GLY A 2 5.136 3.049 3.515 1.00 71.43 O ATOM 0 H GLY A 2 3.998 1.434 2.450 1.00 23.40 H new ATOM 0 HA2 GLY A 2 6.708 0.836 1.983 1.00 4.33 H new ATOM 0 HA3 GLY A 2 6.196 2.034 0.811 1.00 4.33 H new ATOM 29 N LEU A 3 7.313 3.229 2.968 1.00 75.44 N ATOM 30 CA LEU A 3 7.597 4.272 3.941 1.00 3.53 C ATOM 31 C LEU A 3 7.040 5.607 3.460 1.00 20.01 C ATOM 32 O LEU A 3 7.084 5.915 2.272 1.00 55.40 O ATOM 33 CB LEU A 3 9.109 4.382 4.173 1.00 62.30 C ATOM 34 CG LEU A 3 9.541 5.398 5.235 1.00 11.30 C ATOM 35 CD1 LEU A 3 9.017 4.997 6.608 1.00 51.42 C ATOM 36 CD2 LEU A 3 11.057 5.533 5.255 1.00 63.05 C ATOM 0 H LEU A 3 8.117 2.951 2.405 1.00 75.44 H new ATOM 0 HA LEU A 3 7.116 4.011 4.884 1.00 3.53 H new ATOM 0 HB2 LEU A 3 9.487 3.401 4.459 1.00 62.30 H new ATOM 0 HB3 LEU A 3 9.586 4.645 3.229 1.00 62.30 H new ATOM 0 HG LEU A 3 9.113 6.367 4.979 1.00 11.30 H new ATOM 0 HD11 LEU A 3 9.335 5.732 7.348 1.00 51.42 H new ATOM 0 HD12 LEU A 3 7.928 4.954 6.584 1.00 51.42 H new ATOM 0 HD13 LEU A 3 9.412 4.017 6.876 1.00 51.42 H new ATOM 0 HD21 LEU A 3 11.348 6.258 6.015 1.00 63.05 H new ATOM 0 HD22 LEU A 3 11.505 4.567 5.486 1.00 63.05 H new ATOM 0 HD23 LEU A 3 11.405 5.871 4.279 1.00 63.05 H new ATOM 48 N ARG A 4 6.513 6.393 4.388 1.00 55.32 N ATOM 49 CA ARG A 4 5.950 7.700 4.061 1.00 2.43 C ATOM 50 C ARG A 4 7.041 8.768 3.982 1.00 51.23 C ATOM 51 O ARG A 4 6.758 9.938 3.735 1.00 0.04 O ATOM 52 CB ARG A 4 4.887 8.088 5.090 1.00 33.14 C ATOM 53 CG ARG A 4 3.621 7.247 4.989 1.00 60.33 C ATOM 54 CD ARG A 4 2.984 7.368 3.609 1.00 60.22 C ATOM 55 NE ARG A 4 1.788 6.537 3.465 1.00 60.24 N ATOM 56 CZ ARG A 4 0.767 6.837 2.660 1.00 22.23 C ATOM 57 NH1 ARG A 4 0.792 7.950 1.933 1.00 13.35 N ATOM 58 NH2 ARG A 4 -0.280 6.025 2.583 1.00 11.24 N ATOM 0 H ARG A 4 6.462 6.149 5.377 1.00 55.32 H new ATOM 0 HA ARG A 4 5.481 7.634 3.080 1.00 2.43 H new ATOM 0 HB2 ARG A 4 5.305 7.985 6.091 1.00 33.14 H new ATOM 0 HB3 ARG A 4 4.629 9.139 4.958 1.00 33.14 H new ATOM 0 HG2 ARG A 4 3.858 6.203 5.192 1.00 60.33 H new ATOM 0 HG3 ARG A 4 2.909 7.566 5.750 1.00 60.33 H new ATOM 0 HD2 ARG A 4 2.722 8.410 3.424 1.00 60.22 H new ATOM 0 HD3 ARG A 4 3.713 7.083 2.850 1.00 60.22 H new ATOM 0 HE ARG A 4 1.732 5.678 4.012 1.00 60.24 H new ATOM 0 HH11 ARG A 4 1.594 8.578 1.989 1.00 13.35 H new ATOM 0 HH12 ARG A 4 0.010 8.176 1.319 1.00 13.35 H new ATOM 0 HH21 ARG A 4 -0.305 5.171 3.140 1.00 11.24 H new ATOM 0 HH22 ARG A 4 -1.060 6.255 1.967 1.00 11.24 H new ATOM 72 N GLY A 5 8.282 8.351 4.212 1.00 70.40 N ATOM 73 CA GLY A 5 9.432 9.236 4.075 1.00 63.42 C ATOM 74 C GLY A 5 9.568 10.236 5.209 1.00 53.43 C ATOM 75 O GLY A 5 10.584 10.258 5.903 1.00 62.44 O ATOM 0 H GLY A 5 8.517 7.400 4.496 1.00 70.40 H new ATOM 0 HA2 GLY A 5 10.339 8.634 4.022 1.00 63.42 H new ATOM 0 HA3 GLY A 5 9.353 9.777 3.132 1.00 63.42 H new ATOM 79 N LEU A 6 8.536 11.038 5.422 1.00 64.21 N ATOM 80 CA LEU A 6 8.565 12.074 6.449 1.00 41.55 C ATOM 81 C LEU A 6 8.073 11.530 7.783 1.00 13.55 C ATOM 82 O LEU A 6 7.851 12.284 8.726 1.00 31.45 O ATOM 83 CB LEU A 6 7.710 13.285 6.037 1.00 53.01 C ATOM 84 CG LEU A 6 8.314 14.217 4.977 1.00 3.24 C ATOM 85 CD1 LEU A 6 9.706 14.669 5.394 1.00 33.52 C ATOM 86 CD2 LEU A 6 8.350 13.552 3.609 1.00 44.44 C ATOM 0 H LEU A 6 7.663 10.993 4.896 1.00 64.21 H new ATOM 0 HA LEU A 6 9.600 12.397 6.559 1.00 41.55 H new ATOM 0 HB2 LEU A 6 6.754 12.917 5.664 1.00 53.01 H new ATOM 0 HB3 LEU A 6 7.499 13.874 6.930 1.00 53.01 H new ATOM 0 HG LEU A 6 7.673 15.095 4.900 1.00 3.24 H new ATOM 0 HD11 LEU A 6 10.118 15.329 4.631 1.00 33.52 H new ATOM 0 HD12 LEU A 6 9.646 15.204 6.342 1.00 33.52 H new ATOM 0 HD13 LEU A 6 10.352 13.799 5.509 1.00 33.52 H new ATOM 0 HD21 LEU A 6 8.783 14.239 2.882 1.00 44.44 H new ATOM 0 HD22 LEU A 6 8.956 12.648 3.660 1.00 44.44 H new ATOM 0 HD23 LEU A 6 7.336 13.293 3.304 1.00 44.44 H new ATOM 98 N GLY A 7 7.911 10.212 7.860 1.00 64.43 N ATOM 99 CA GLY A 7 7.437 9.594 9.085 1.00 60.14 C ATOM 100 C GLY A 7 6.068 10.107 9.488 1.00 64.43 C ATOM 101 O GLY A 7 5.854 10.487 10.639 1.00 14.43 O ATOM 0 H GLY A 7 8.099 9.562 7.097 1.00 64.43 H new ATOM 0 HA2 GLY A 7 7.394 8.513 8.953 1.00 60.14 H new ATOM 0 HA3 GLY A 7 8.148 9.789 9.888 1.00 60.14 H new ATOM 105 N ARG A 8 5.148 10.117 8.528 1.00 1.12 N ATOM 106 CA ARG A 8 3.794 10.620 8.745 1.00 63.04 C ATOM 107 C ARG A 8 3.086 9.835 9.851 1.00 12.24 C ATOM 108 O ARG A 8 2.831 10.369 10.927 1.00 20.21 O ATOM 109 CB ARG A 8 3.005 10.555 7.437 1.00 3.42 C ATOM 110 CG ARG A 8 3.637 11.372 6.318 1.00 20.52 C ATOM 111 CD ARG A 8 2.924 11.162 4.991 1.00 12.01 C ATOM 112 NE ARG A 8 1.515 11.527 5.057 1.00 34.15 N ATOM 113 CZ ARG A 8 0.695 11.573 4.002 1.00 51.43 C ATOM 114 NH1 ARG A 8 1.137 11.260 2.785 1.00 44.10 N ATOM 115 NH2 ARG A 8 -0.567 11.941 4.167 1.00 4.42 N ATOM 0 H ARG A 8 5.318 9.778 7.581 1.00 1.12 H new ATOM 0 HA ARG A 8 3.854 11.659 9.070 1.00 63.04 H new ATOM 0 HB2 ARG A 8 2.925 9.515 7.119 1.00 3.42 H new ATOM 0 HB3 ARG A 8 1.991 10.914 7.613 1.00 3.42 H new ATOM 0 HG2 ARG A 8 3.611 12.429 6.581 1.00 20.52 H new ATOM 0 HG3 ARG A 8 4.686 11.095 6.214 1.00 20.52 H new ATOM 0 HD2 ARG A 8 3.415 11.755 4.219 1.00 12.01 H new ATOM 0 HD3 ARG A 8 3.013 10.117 4.695 1.00 12.01 H new ATOM 0 HE ARG A 8 1.128 11.764 5.970 1.00 34.15 H new ATOM 0 HH11 ARG A 8 2.109 10.982 2.651 1.00 44.10 H new ATOM 0 HH12 ARG A 8 0.503 11.298 1.987 1.00 44.10 H new ATOM 0 HH21 ARG A 8 -0.909 12.188 5.096 1.00 4.42 H new ATOM 0 HH22 ARG A 8 -1.197 11.978 3.365 1.00 4.42 H new ATOM 129 N LYS A 9 2.768 8.572 9.586 1.00 51.10 N ATOM 130 CA LYS A 9 2.243 7.693 10.625 1.00 24.42 C ATOM 131 C LYS A 9 3.407 7.067 11.386 1.00 52.21 C ATOM 132 O LYS A 9 3.258 6.547 12.491 1.00 24.45 O ATOM 133 CB LYS A 9 1.383 6.590 10.008 1.00 64.01 C ATOM 134 CG LYS A 9 0.611 5.775 11.032 1.00 72.54 C ATOM 135 CD LYS A 9 -0.002 4.526 10.415 1.00 74.30 C ATOM 136 CE LYS A 9 -0.884 4.854 9.219 1.00 34.14 C ATOM 137 NZ LYS A 9 -1.603 3.653 8.717 1.00 31.02 N ATOM 0 H LYS A 9 2.864 8.137 8.668 1.00 51.10 H new ATOM 0 HA LYS A 9 1.624 8.277 11.306 1.00 24.42 H new ATOM 0 HB2 LYS A 9 0.679 7.039 9.308 1.00 64.01 H new ATOM 0 HB3 LYS A 9 2.023 5.922 9.432 1.00 64.01 H new ATOM 0 HG2 LYS A 9 1.277 5.489 11.846 1.00 72.54 H new ATOM 0 HG3 LYS A 9 -0.177 6.390 11.467 1.00 72.54 H new ATOM 0 HD2 LYS A 9 0.793 3.848 10.104 1.00 74.30 H new ATOM 0 HD3 LYS A 9 -0.592 4.002 11.167 1.00 74.30 H new ATOM 0 HE2 LYS A 9 -1.607 5.620 9.500 1.00 34.14 H new ATOM 0 HE3 LYS A 9 -0.272 5.272 8.420 1.00 34.14 H new ATOM 0 HZ1 LYS A 9 -2.193 3.917 7.902 1.00 31.02 H new ATOM 0 HZ2 LYS A 9 -0.913 2.932 8.425 1.00 31.02 H new ATOM 0 HZ3 LYS A 9 -2.207 3.269 9.472 1.00 31.02 H new ATOM 151 N ILE A 10 4.577 7.154 10.774 1.00 12.22 N ATOM 152 CA ILE A 10 5.794 6.544 11.298 1.00 32.11 C ATOM 153 C ILE A 10 6.480 7.497 12.282 1.00 20.30 C ATOM 154 O ILE A 10 7.696 7.470 12.449 1.00 75.22 O ATOM 155 CB ILE A 10 6.768 6.187 10.144 1.00 25.15 C ATOM 156 CG1 ILE A 10 5.999 5.636 8.934 1.00 4.43 C ATOM 157 CG2 ILE A 10 7.802 5.168 10.609 1.00 51.50 C ATOM 158 CD1 ILE A 10 5.276 4.333 9.203 1.00 62.32 C ATOM 0 H ILE A 10 4.713 7.652 9.894 1.00 12.22 H new ATOM 0 HA ILE A 10 5.521 5.627 11.820 1.00 32.11 H new ATOM 0 HB ILE A 10 7.283 7.100 9.845 1.00 25.15 H new ATOM 0 HG12 ILE A 10 5.273 6.381 8.608 1.00 4.43 H new ATOM 0 HG13 ILE A 10 6.697 5.489 8.110 1.00 4.43 H new ATOM 0 HG21 ILE A 10 8.475 4.931 9.785 1.00 51.50 H new ATOM 0 HG22 ILE A 10 8.375 5.583 11.438 1.00 51.50 H new ATOM 0 HG23 ILE A 10 7.296 4.260 10.937 1.00 51.50 H new ATOM 0 HD11 ILE A 10 4.758 4.011 8.300 1.00 62.32 H new ATOM 0 HD12 ILE A 10 5.997 3.571 9.499 1.00 62.32 H new ATOM 0 HD13 ILE A 10 4.552 4.478 10.005 1.00 62.32 H new ATOM 170 N ALA A 11 5.677 8.343 12.923 1.00 71.44 N ATOM 171 CA ALA A 11 6.170 9.393 13.817 1.00 1.12 C ATOM 172 C ALA A 11 7.168 8.871 14.856 1.00 62.21 C ATOM 173 O ALA A 11 8.083 9.592 15.262 1.00 4.55 O ATOM 174 CB ALA A 11 4.997 10.076 14.507 1.00 0.14 C ATOM 0 H ALA A 11 4.661 8.321 12.838 1.00 71.44 H new ATOM 0 HA ALA A 11 6.709 10.113 13.201 1.00 1.12 H new ATOM 0 HB1 ALA A 11 5.369 10.856 15.171 1.00 0.14 H new ATOM 0 HB2 ALA A 11 4.342 10.520 13.757 1.00 0.14 H new ATOM 0 HB3 ALA A 11 4.439 9.342 15.088 1.00 0.14 H new ATOM 180 N LEU A 12 7.005 7.618 15.272 1.00 33.14 N ATOM 181 CA LEU A 12 7.899 7.012 16.257 1.00 3.33 C ATOM 182 C LEU A 12 9.316 6.864 15.702 1.00 63.04 C ATOM 183 O LEU A 12 10.300 6.998 16.432 1.00 2.02 O ATOM 184 CB LEU A 12 7.356 5.650 16.690 1.00 21.44 C ATOM 185 CG LEU A 12 5.973 5.683 17.344 1.00 35.13 C ATOM 186 CD1 LEU A 12 5.526 4.277 17.709 1.00 24.42 C ATOM 187 CD2 LEU A 12 5.981 6.578 18.576 1.00 21.34 C ATOM 0 H LEU A 12 6.262 7.002 14.943 1.00 33.14 H new ATOM 0 HA LEU A 12 7.945 7.671 17.124 1.00 3.33 H new ATOM 0 HB2 LEU A 12 7.313 4.999 15.817 1.00 21.44 H new ATOM 0 HB3 LEU A 12 8.061 5.200 17.389 1.00 21.44 H new ATOM 0 HG LEU A 12 5.264 6.097 16.627 1.00 35.13 H new ATOM 0 HD11 LEU A 12 4.541 4.317 18.173 1.00 24.42 H new ATOM 0 HD12 LEU A 12 5.478 3.665 16.808 1.00 24.42 H new ATOM 0 HD13 LEU A 12 6.238 3.839 18.408 1.00 24.42 H new ATOM 0 HD21 LEU A 12 4.988 6.587 19.025 1.00 21.34 H new ATOM 0 HD22 LEU A 12 6.703 6.196 19.298 1.00 21.34 H new ATOM 0 HD23 LEU A 12 6.258 7.592 18.287 1.00 21.34 H new ATOM 199 N ILE A 13 9.410 6.585 14.411 1.00 10.22 N ATOM 200 CA ILE A 13 10.699 6.471 13.736 1.00 32.53 C ATOM 201 C ILE A 13 11.114 7.827 13.166 1.00 25.04 C ATOM 202 O ILE A 13 12.296 8.117 12.996 1.00 52.24 O ATOM 203 CB ILE A 13 10.646 5.419 12.601 1.00 3.32 C ATOM 204 CG1 ILE A 13 10.239 4.053 13.164 1.00 21.40 C ATOM 205 CG2 ILE A 13 11.983 5.320 11.874 1.00 51.10 C ATOM 206 CD1 ILE A 13 11.185 3.525 14.222 1.00 72.14 C ATOM 0 H ILE A 13 8.605 6.432 13.804 1.00 10.22 H new ATOM 0 HA ILE A 13 11.436 6.145 14.470 1.00 32.53 H new ATOM 0 HB ILE A 13 9.897 5.740 11.877 1.00 3.32 H new ATOM 0 HG12 ILE A 13 9.238 4.129 13.589 1.00 21.40 H new ATOM 0 HG13 ILE A 13 10.185 3.334 12.346 1.00 21.40 H new ATOM 0 HG21 ILE A 13 11.913 4.573 11.083 1.00 51.10 H new ATOM 0 HG22 ILE A 13 12.233 6.287 11.438 1.00 51.10 H new ATOM 0 HG23 ILE A 13 12.760 5.029 12.580 1.00 51.10 H new ATOM 0 HD11 ILE A 13 10.833 2.555 14.574 1.00 72.14 H new ATOM 0 HD12 ILE A 13 12.183 3.416 13.797 1.00 72.14 H new ATOM 0 HD13 ILE A 13 11.221 4.223 15.059 1.00 72.14 H new ATOM 218 N HIS A 14 10.119 8.659 12.892 1.00 14.42 N ATOM 219 CA HIS A 14 10.336 10.001 12.359 1.00 55.42 C ATOM 220 C HIS A 14 11.279 10.806 13.251 1.00 71.42 C ATOM 221 O HIS A 14 12.174 11.492 12.759 1.00 34.41 O ATOM 222 CB HIS A 14 8.986 10.716 12.225 1.00 30.44 C ATOM 223 CG HIS A 14 9.082 12.180 11.921 1.00 33.40 C ATOM 224 ND1 HIS A 14 8.404 13.139 12.638 1.00 52.24 N ATOM 225 CD2 HIS A 14 9.765 12.841 10.963 1.00 42.32 C ATOM 226 CE1 HIS A 14 8.662 14.325 12.129 1.00 24.31 C ATOM 227 NE2 HIS A 14 9.486 14.173 11.111 1.00 41.44 N ATOM 0 H HIS A 14 9.136 8.424 13.032 1.00 14.42 H new ATOM 0 HA HIS A 14 10.804 9.917 11.378 1.00 55.42 H new ATOM 0 HB2 HIS A 14 8.410 10.232 11.436 1.00 30.44 H new ATOM 0 HB3 HIS A 14 8.428 10.587 13.152 1.00 30.44 H new ATOM 0 HD2 HIS A 14 10.411 12.401 10.218 1.00 42.32 H new ATOM 0 HE1 HIS A 14 8.266 15.264 12.485 1.00 24.31 H new ATOM 0 HE2 HIS A 14 9.855 14.925 10.529 1.00 41.44 H new ATOM 236 N LYS A 15 11.092 10.692 14.557 1.00 22.21 N ATOM 237 CA LYS A 15 11.877 11.461 15.520 1.00 21.21 C ATOM 238 C LYS A 15 13.312 10.941 15.633 1.00 12.23 C ATOM 239 O LYS A 15 14.094 11.425 16.445 1.00 13.21 O ATOM 240 CB LYS A 15 11.188 11.438 16.882 1.00 20.00 C ATOM 241 CG LYS A 15 10.862 10.041 17.368 1.00 31.21 C ATOM 242 CD LYS A 15 10.028 10.071 18.637 1.00 71.30 C ATOM 243 CE LYS A 15 10.763 10.740 19.788 1.00 31.32 C ATOM 244 NZ LYS A 15 9.920 10.815 21.009 1.00 71.33 N ATOM 0 H LYS A 15 10.401 10.072 14.979 1.00 22.21 H new ATOM 0 HA LYS A 15 11.936 12.489 15.162 1.00 21.21 H new ATOM 0 HB2 LYS A 15 11.830 11.929 17.614 1.00 20.00 H new ATOM 0 HB3 LYS A 15 10.267 12.019 16.825 1.00 20.00 H new ATOM 0 HG2 LYS A 15 10.322 9.501 16.590 1.00 31.21 H new ATOM 0 HG3 LYS A 15 11.787 9.494 17.552 1.00 31.21 H new ATOM 0 HD2 LYS A 15 9.096 10.602 18.445 1.00 71.30 H new ATOM 0 HD3 LYS A 15 9.762 9.052 18.920 1.00 71.30 H new ATOM 0 HE2 LYS A 15 11.675 10.185 20.009 1.00 31.32 H new ATOM 0 HE3 LYS A 15 11.065 11.745 19.492 1.00 31.32 H new ATOM 0 HZ1 LYS A 15 10.455 11.277 21.772 1.00 71.33 H new ATOM 0 HZ2 LYS A 15 9.062 11.366 20.805 1.00 71.33 H new ATOM 0 HZ3 LYS A 15 9.653 9.855 21.306 1.00 71.33 H new ATOM 258 N LYS A 16 13.651 9.957 14.815 1.00 22.25 N ATOM 259 CA LYS A 16 15.008 9.436 14.765 1.00 43.43 C ATOM 260 C LYS A 16 15.854 10.278 13.815 1.00 12.43 C ATOM 261 O LYS A 16 17.071 10.361 13.962 1.00 34.11 O ATOM 262 CB LYS A 16 14.987 7.970 14.307 1.00 53.33 C ATOM 263 CG LYS A 16 16.355 7.302 14.161 1.00 72.32 C ATOM 264 CD LYS A 16 17.026 7.042 15.505 1.00 31.01 C ATOM 265 CE LYS A 16 17.933 8.186 15.926 1.00 33.45 C ATOM 266 NZ LYS A 16 18.702 7.866 17.159 1.00 21.20 N ATOM 0 H LYS A 16 13.002 9.501 14.174 1.00 22.25 H new ATOM 0 HA LYS A 16 15.448 9.486 15.761 1.00 43.43 H new ATOM 0 HB2 LYS A 16 14.396 7.394 15.019 1.00 53.33 H new ATOM 0 HB3 LYS A 16 14.472 7.915 13.348 1.00 53.33 H new ATOM 0 HG2 LYS A 16 16.240 6.358 13.628 1.00 72.32 H new ATOM 0 HG3 LYS A 16 17.001 7.935 13.553 1.00 72.32 H new ATOM 0 HD2 LYS A 16 16.262 6.888 16.267 1.00 31.01 H new ATOM 0 HD3 LYS A 16 17.608 6.122 15.446 1.00 31.01 H new ATOM 0 HE2 LYS A 16 18.626 8.415 15.116 1.00 33.45 H new ATOM 0 HE3 LYS A 16 17.333 9.080 16.095 1.00 33.45 H new ATOM 0 HZ1 LYS A 16 19.307 8.674 17.410 1.00 21.20 H new ATOM 0 HZ2 LYS A 16 18.042 7.672 17.939 1.00 21.20 H new ATOM 0 HZ3 LYS A 16 19.295 7.028 16.991 1.00 21.20 H new ATOM 280 N TYR A 17 15.206 10.917 12.848 1.00 0.41 N ATOM 281 CA TYR A 17 15.937 11.685 11.849 1.00 5.10 C ATOM 282 C TYR A 17 15.406 13.109 11.704 1.00 51.30 C ATOM 283 O TYR A 17 16.048 13.943 11.065 1.00 33.03 O ATOM 284 CB TYR A 17 15.923 10.968 10.491 1.00 71.31 C ATOM 285 CG TYR A 17 14.545 10.591 9.989 1.00 3.41 C ATOM 286 CD1 TYR A 17 13.782 11.485 9.245 1.00 14.32 C ATOM 287 CD2 TYR A 17 14.014 9.332 10.245 1.00 10.35 C ATOM 288 CE1 TYR A 17 12.532 11.133 8.775 1.00 4.51 C ATOM 289 CE2 TYR A 17 12.764 8.977 9.779 1.00 41.20 C ATOM 290 CZ TYR A 17 12.030 9.880 9.045 1.00 64.13 C ATOM 291 OH TYR A 17 10.789 9.529 8.574 1.00 2.21 O ATOM 0 H TYR A 17 14.192 10.919 12.735 1.00 0.41 H new ATOM 0 HA TYR A 17 16.966 11.758 12.201 1.00 5.10 H new ATOM 0 HB2 TYR A 17 16.401 11.610 9.751 1.00 71.31 H new ATOM 0 HB3 TYR A 17 16.527 10.064 10.566 1.00 71.31 H new ATOM 0 HD1 TYR A 17 14.173 12.469 9.032 1.00 14.32 H new ATOM 0 HD2 TYR A 17 14.589 8.620 10.818 1.00 10.35 H new ATOM 0 HE1 TYR A 17 11.951 11.838 8.198 1.00 4.51 H new ATOM 0 HE2 TYR A 17 12.364 7.996 9.989 1.00 41.20 H new ATOM 0 HH TYR A 17 10.712 9.786 7.631 1.00 2.21 H new ATOM 301 N GLY A 18 14.251 13.395 12.288 1.00 44.10 N ATOM 302 CA GLY A 18 13.690 14.727 12.181 1.00 41.22 C ATOM 303 C GLY A 18 12.522 14.933 13.119 1.00 2.42 C ATOM 304 O GLY A 18 12.479 14.261 14.170 1.00 64.22 O ATOM 305 OXT GLY A 18 11.649 15.779 12.818 1.00 0.00 O ATOM 0 H GLY A 18 13.695 12.734 12.831 1.00 44.10 H new ATOM 0 HA2 GLY A 18 14.463 15.463 12.400 1.00 41.22 H new ATOM 0 HA3 GLY A 18 13.365 14.901 11.155 1.00 41.22 H new TER 309 GLY A 18