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+ 171:sc= -0.0779 (180deg=-0.255) USER MOD Single : A 9 LYS NZ :NH3+ 174:sc=-0.00443 (180deg=-0.0692) USER MOD Single : A 14 HIS : no HD1:sc= -0.645 X(o=-0.65,f=-0.99) 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 180:sc= -0.243 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.772 3.360 -1.849 1.00 34.10 N ATOM 2 CA ILE A 1 2.441 2.067 -1.592 1.00 62.32 C ATOM 3 C ILE A 1 3.296 2.127 -0.328 1.00 13.14 C ATOM 4 O ILE A 1 4.356 2.753 -0.303 1.00 3.44 O ATOM 5 CB ILE A 1 3.318 1.626 -2.788 1.00 71.24 C ATOM 6 CG1 ILE A 1 4.173 2.794 -3.306 1.00 73.12 C ATOM 7 CG2 ILE A 1 2.450 1.053 -3.901 1.00 23.32 C ATOM 8 CD1 ILE A 1 5.133 2.401 -4.410 1.00 22.21 C ATOM 0 H1 ILE A 1 1.324 3.339 -2.787 1.00 34.10 H new ATOM 0 H2 ILE A 1 1.046 3.526 -1.123 1.00 34.10 H new ATOM 0 H3 ILE A 1 2.474 4.126 -1.818 1.00 34.10 H new ATOM 0 HA ILE A 1 1.651 1.330 -1.452 1.00 62.32 H new ATOM 0 HB ILE A 1 3.996 0.845 -2.444 1.00 71.24 H new ATOM 0 HG12 ILE A 1 3.514 3.581 -3.672 1.00 73.12 H new ATOM 0 HG13 ILE A 1 4.740 3.214 -2.475 1.00 73.12 H new ATOM 0 HG21 ILE A 1 3.082 0.748 -4.735 1.00 23.32 H new ATOM 0 HG22 ILE A 1 1.901 0.189 -3.526 1.00 23.32 H new ATOM 0 HG23 ILE A 1 1.745 1.812 -4.240 1.00 23.32 H new ATOM 0 HD11 ILE A 1 5.702 3.275 -4.725 1.00 22.21 H new ATOM 0 HD12 ILE A 1 5.817 1.636 -4.042 1.00 22.21 H new ATOM 0 HD13 ILE A 1 4.571 2.009 -5.258 1.00 22.21 H new ATOM 22 N GLY A 2 2.810 1.488 0.727 1.00 25.23 N ATOM 23 CA GLY A 2 3.574 1.371 1.951 1.00 32.32 C ATOM 24 C GLY A 2 3.632 2.656 2.752 1.00 14.12 C ATOM 25 O GLY A 2 2.606 3.152 3.221 1.00 24.12 O ATOM 0 H GLY A 2 1.892 1.045 0.755 1.00 25.23 H new ATOM 0 HA2 GLY A 2 3.137 0.586 2.569 1.00 32.32 H new ATOM 0 HA3 GLY A 2 4.589 1.058 1.708 1.00 32.32 H new ATOM 29 N LEU A 3 4.838 3.188 2.904 1.00 65.42 N ATOM 30 CA LEU A 3 5.080 4.346 3.761 1.00 45.43 C ATOM 31 C LEU A 3 4.420 5.612 3.216 1.00 53.43 C ATOM 32 O LEU A 3 4.124 5.718 2.026 1.00 62.15 O ATOM 33 CB LEU A 3 6.587 4.590 3.936 1.00 10.02 C ATOM 34 CG LEU A 3 7.308 5.270 2.760 1.00 30.41 C ATOM 35 CD1 LEU A 3 8.721 5.656 3.164 1.00 33.42 C ATOM 36 CD2 LEU A 3 7.352 4.368 1.535 1.00 0.23 C ATOM 0 H LEU A 3 5.674 2.832 2.440 1.00 65.42 H new ATOM 0 HA LEU A 3 4.633 4.119 4.729 1.00 45.43 H new ATOM 0 HB2 LEU A 3 6.734 5.201 4.827 1.00 10.02 H new ATOM 0 HB3 LEU A 3 7.069 3.631 4.125 1.00 10.02 H new ATOM 0 HG LEU A 3 6.745 6.167 2.501 1.00 30.41 H new ATOM 0 HD11 LEU A 3 9.221 6.136 2.323 1.00 33.42 H new ATOM 0 HD12 LEU A 3 8.683 6.347 4.006 1.00 33.42 H new ATOM 0 HD13 LEU A 3 9.274 4.762 3.453 1.00 33.42 H new ATOM 0 HD21 LEU A 3 7.869 4.881 0.724 1.00 0.23 H new ATOM 0 HD22 LEU A 3 7.883 3.448 1.779 1.00 0.23 H new ATOM 0 HD23 LEU A 3 6.336 4.128 1.223 1.00 0.23 H new ATOM 48 N ARG A 4 4.201 6.574 4.105 1.00 11.13 N ATOM 49 CA ARG A 4 3.648 7.870 3.724 1.00 40.34 C ATOM 50 C ARG A 4 4.763 8.903 3.581 1.00 34.01 C ATOM 51 O ARG A 4 4.522 10.110 3.607 1.00 73.41 O ATOM 52 CB ARG A 4 2.610 8.327 4.756 1.00 40.15 C ATOM 53 CG ARG A 4 1.426 7.378 4.876 1.00 65.01 C ATOM 54 CD ARG A 4 0.710 7.206 3.546 1.00 51.20 C ATOM 55 NE ARG A 4 -0.300 6.150 3.592 1.00 1.11 N ATOM 56 CZ ARG A 4 -1.293 6.035 2.712 1.00 21.42 C ATOM 57 NH1 ARG A 4 -1.428 6.931 1.743 1.00 24.32 N ATOM 58 NH2 ARG A 4 -2.146 5.022 2.798 1.00 33.42 N ATOM 0 H ARG A 4 4.399 6.480 5.101 1.00 11.13 H new ATOM 0 HA ARG A 4 3.152 7.770 2.759 1.00 40.34 H new ATOM 0 HB2 ARG A 4 3.092 8.421 5.729 1.00 40.15 H new ATOM 0 HB3 ARG A 4 2.247 9.318 4.483 1.00 40.15 H new ATOM 0 HG2 ARG A 4 1.771 6.407 5.232 1.00 65.01 H new ATOM 0 HG3 ARG A 4 0.727 7.760 5.620 1.00 65.01 H new ATOM 0 HD2 ARG A 4 0.236 8.147 3.267 1.00 51.20 H new ATOM 0 HD3 ARG A 4 1.440 6.974 2.770 1.00 51.20 H new ATOM 0 HE ARG A 4 -0.241 5.461 4.342 1.00 1.11 H new ATOM 0 HH11 ARG A 4 -0.771 7.708 1.672 1.00 24.32 H new ATOM 0 HH12 ARG A 4 -2.189 6.843 1.069 1.00 24.32 H new ATOM 0 HH21 ARG A 4 -2.042 4.329 3.539 1.00 33.42 H new ATOM 0 HH22 ARG A 4 -2.906 4.936 2.123 1.00 33.42 H new ATOM 72 N GLY A 5 5.985 8.401 3.460 1.00 22.33 N ATOM 73 CA GLY A 5 7.134 9.236 3.154 1.00 15.34 C ATOM 74 C GLY A 5 7.707 9.962 4.358 1.00 24.35 C ATOM 75 O GLY A 5 8.875 9.780 4.689 1.00 21.50 O ATOM 0 H GLY A 5 6.205 7.411 3.571 1.00 22.33 H new ATOM 0 HA2 GLY A 5 7.914 8.616 2.712 1.00 15.34 H new ATOM 0 HA3 GLY A 5 6.846 9.971 2.402 1.00 15.34 H new ATOM 79 N LEU A 6 6.884 10.756 5.032 1.00 11.02 N ATOM 80 CA LEU A 6 7.369 11.608 6.120 1.00 31.51 C ATOM 81 C LEU A 6 7.095 11.014 7.497 1.00 71.14 C ATOM 82 O LEU A 6 7.372 11.649 8.512 1.00 60.53 O ATOM 83 CB LEU A 6 6.754 13.008 6.024 1.00 31.12 C ATOM 84 CG LEU A 6 7.513 14.002 5.136 1.00 65.43 C ATOM 85 CD1 LEU A 6 8.928 14.208 5.656 1.00 44.30 C ATOM 86 CD2 LEU A 6 7.539 13.533 3.688 1.00 21.03 C ATOM 0 H LEU A 6 5.883 10.830 4.849 1.00 11.02 H new ATOM 0 HA LEU A 6 8.451 11.676 6.004 1.00 31.51 H new ATOM 0 HB2 LEU A 6 5.736 12.914 5.646 1.00 31.12 H new ATOM 0 HB3 LEU A 6 6.684 13.425 7.029 1.00 31.12 H new ATOM 0 HG LEU A 6 6.987 14.956 5.171 1.00 65.43 H new ATOM 0 HD11 LEU A 6 9.452 14.916 5.014 1.00 44.30 H new ATOM 0 HD12 LEU A 6 8.889 14.600 6.672 1.00 44.30 H new ATOM 0 HD13 LEU A 6 9.458 13.256 5.655 1.00 44.30 H new ATOM 0 HD21 LEU A 6 8.083 14.256 3.081 1.00 21.03 H new ATOM 0 HD22 LEU A 6 8.034 12.564 3.628 1.00 21.03 H new ATOM 0 HD23 LEU A 6 6.518 13.443 3.316 1.00 21.03 H new ATOM 98 N GLY A 7 6.554 9.805 7.529 1.00 33.42 N ATOM 99 CA GLY A 7 6.308 9.136 8.795 1.00 3.21 C ATOM 100 C GLY A 7 5.338 9.893 9.683 1.00 54.42 C ATOM 101 O GLY A 7 5.608 10.096 10.863 1.00 54.32 O ATOM 0 H GLY A 7 6.280 9.273 6.703 1.00 33.42 H new ATOM 0 HA2 GLY A 7 5.914 8.138 8.603 1.00 3.21 H new ATOM 0 HA3 GLY A 7 7.253 9.009 9.323 1.00 3.21 H new ATOM 105 N ARG A 8 4.203 10.298 9.122 1.00 3.13 N ATOM 106 CA ARG A 8 3.227 11.101 9.858 1.00 70.12 C ATOM 107 C ARG A 8 2.710 10.341 11.083 1.00 75.12 C ATOM 108 O ARG A 8 2.936 10.757 12.223 1.00 15.55 O ATOM 109 CB ARG A 8 2.072 11.501 8.934 1.00 20.13 C ATOM 110 CG ARG A 8 2.535 12.267 7.705 1.00 10.32 C ATOM 111 CD ARG A 8 1.397 12.560 6.742 1.00 33.10 C ATOM 112 NE ARG A 8 1.893 13.172 5.508 1.00 12.33 N ATOM 113 CZ ARG A 8 1.260 13.128 4.335 1.00 23.33 C ATOM 114 NH1 ARG A 8 0.068 12.556 4.226 1.00 63.34 N ATOM 115 NH2 ARG A 8 1.819 13.677 3.266 1.00 44.24 N ATOM 0 H ARG A 8 3.935 10.085 8.161 1.00 3.13 H new ATOM 0 HA ARG A 8 3.717 12.008 10.212 1.00 70.12 H new ATOM 0 HB2 ARG A 8 1.539 10.604 8.618 1.00 20.13 H new ATOM 0 HB3 ARG A 8 1.363 12.113 9.491 1.00 20.13 H new ATOM 0 HG2 ARG A 8 2.994 13.205 8.017 1.00 10.32 H new ATOM 0 HG3 ARG A 8 3.304 11.691 7.190 1.00 10.32 H new ATOM 0 HD2 ARG A 8 0.869 11.636 6.506 1.00 33.10 H new ATOM 0 HD3 ARG A 8 0.677 13.226 7.218 1.00 33.10 H new ATOM 0 HE ARG A 8 2.784 13.666 5.548 1.00 12.33 H new ATOM 0 HH11 ARG A 8 -0.376 12.142 5.046 1.00 63.34 H new ATOM 0 HH12 ARG A 8 -0.404 12.530 3.322 1.00 63.34 H new ATOM 0 HH21 ARG A 8 2.729 14.131 3.343 1.00 44.24 H new ATOM 0 HH22 ARG A 8 1.339 13.646 2.367 1.00 44.24 H new ATOM 129 N LYS A 9 2.034 9.220 10.849 1.00 62.44 N ATOM 130 CA LYS A 9 1.599 8.348 11.937 1.00 34.33 C ATOM 131 C LYS A 9 2.792 7.571 12.483 1.00 34.42 C ATOM 132 O LYS A 9 2.832 7.189 13.654 1.00 52.05 O ATOM 133 CB LYS A 9 0.515 7.382 11.445 1.00 54.24 C ATOM 134 CG LYS A 9 0.123 6.324 12.464 1.00 33.24 C ATOM 135 CD LYS A 9 -1.001 5.443 11.951 1.00 23.34 C ATOM 136 CE LYS A 9 -1.278 4.281 12.889 1.00 71.24 C ATOM 137 NZ LYS A 9 -1.643 4.736 14.255 1.00 10.22 N ATOM 0 H LYS A 9 1.776 8.894 9.918 1.00 62.44 H new ATOM 0 HA LYS A 9 1.178 8.960 12.735 1.00 34.33 H new ATOM 0 HB2 LYS A 9 -0.371 7.955 11.172 1.00 54.24 H new ATOM 0 HB3 LYS A 9 0.867 6.887 10.540 1.00 54.24 H new ATOM 0 HG2 LYS A 9 0.990 5.707 12.701 1.00 33.24 H new ATOM 0 HG3 LYS A 9 -0.187 6.808 13.390 1.00 33.24 H new ATOM 0 HD2 LYS A 9 -1.906 6.039 11.834 1.00 23.34 H new ATOM 0 HD3 LYS A 9 -0.741 5.060 10.964 1.00 23.34 H new ATOM 0 HE2 LYS A 9 -2.086 3.673 12.482 1.00 71.24 H new ATOM 0 HE3 LYS A 9 -0.396 3.643 12.944 1.00 71.24 H new ATOM 0 HZ1 LYS A 9 -1.921 3.916 14.831 1.00 10.22 H new ATOM 0 HZ2 LYS A 9 -0.826 5.206 14.694 1.00 10.22 H new ATOM 0 HZ3 LYS A 9 -2.438 5.404 14.197 1.00 10.22 H new ATOM 151 N ILE A 10 3.785 7.398 11.624 1.00 62.54 N ATOM 152 CA ILE A 10 4.994 6.643 11.940 1.00 62.53 C ATOM 153 C ILE A 10 5.951 7.480 12.805 1.00 31.31 C ATOM 154 O ILE A 10 7.168 7.319 12.736 1.00 75.42 O ATOM 155 CB ILE A 10 5.714 6.187 10.646 1.00 64.32 C ATOM 156 CG1 ILE A 10 4.690 5.743 9.595 1.00 35.02 C ATOM 157 CG2 ILE A 10 6.677 5.043 10.943 1.00 34.24 C ATOM 158 CD1 ILE A 10 5.303 5.392 8.255 1.00 62.42 C ATOM 0 H ILE A 10 3.777 7.780 10.678 1.00 62.54 H new ATOM 0 HA ILE A 10 4.696 5.759 12.504 1.00 62.53 H new ATOM 0 HB ILE A 10 6.282 7.032 10.256 1.00 64.32 H new ATOM 0 HG12 ILE A 10 4.147 4.877 9.974 1.00 35.02 H new ATOM 0 HG13 ILE A 10 3.960 6.540 9.453 1.00 35.02 H new ATOM 0 HG21 ILE A 10 7.173 4.737 10.022 1.00 34.24 H new ATOM 0 HG22 ILE A 10 7.424 5.374 11.665 1.00 34.24 H new ATOM 0 HG23 ILE A 10 6.124 4.199 11.355 1.00 34.24 H new ATOM 0 HD11 ILE A 10 4.517 5.087 7.564 1.00 62.42 H new ATOM 0 HD12 ILE A 10 5.822 6.262 7.853 1.00 62.42 H new ATOM 0 HD13 ILE A 10 6.011 4.573 8.382 1.00 62.42 H new ATOM 170 N ALA A 11 5.374 8.382 13.603 1.00 55.32 N ATOM 171 CA ALA A 11 6.116 9.329 14.446 1.00 70.32 C ATOM 172 C ALA A 11 7.315 8.698 15.157 1.00 20.54 C ATOM 173 O ALA A 11 8.344 9.348 15.335 1.00 35.15 O ATOM 174 CB ALA A 11 5.176 9.941 15.473 1.00 52.43 C ATOM 0 H ALA A 11 4.362 8.478 13.684 1.00 55.32 H new ATOM 0 HA ALA A 11 6.514 10.096 13.782 1.00 70.32 H new ATOM 0 HB1 ALA A 11 5.727 10.643 16.098 1.00 52.43 H new ATOM 0 HB2 ALA A 11 4.370 10.466 14.961 1.00 52.43 H new ATOM 0 HB3 ALA A 11 4.756 9.152 16.097 1.00 52.43 H new ATOM 180 N LEU A 12 7.177 7.438 15.559 1.00 61.44 N ATOM 181 CA LEU A 12 8.257 6.723 16.240 1.00 1.11 C ATOM 182 C LEU A 12 9.528 6.710 15.388 1.00 73.01 C ATOM 183 O LEU A 12 10.634 6.905 15.895 1.00 75.52 O ATOM 184 CB LEU A 12 7.840 5.281 16.570 1.00 54.32 C ATOM 185 CG LEU A 12 6.749 5.117 17.639 1.00 34.41 C ATOM 186 CD1 LEU A 12 7.078 5.930 18.881 1.00 33.43 C ATOM 187 CD2 LEU A 12 5.379 5.493 17.093 1.00 62.40 C ATOM 0 H LEU A 12 6.328 6.889 15.426 1.00 61.44 H new ATOM 0 HA LEU A 12 8.463 7.251 17.171 1.00 1.11 H new ATOM 0 HB2 LEU A 12 7.494 4.806 15.652 1.00 54.32 H new ATOM 0 HB3 LEU A 12 8.725 4.735 16.897 1.00 54.32 H new ATOM 0 HG LEU A 12 6.718 4.064 17.921 1.00 34.41 H new ATOM 0 HD11 LEU A 12 6.290 5.797 19.622 1.00 33.43 H new ATOM 0 HD12 LEU A 12 8.028 5.592 19.296 1.00 33.43 H new ATOM 0 HD13 LEU A 12 7.152 6.985 18.616 1.00 33.43 H new ATOM 0 HD21 LEU A 12 4.629 5.366 17.874 1.00 62.40 H new ATOM 0 HD22 LEU A 12 5.390 6.533 16.766 1.00 62.40 H new ATOM 0 HD23 LEU A 12 5.135 4.850 16.248 1.00 62.40 H new ATOM 199 N ILE A 13 9.358 6.483 14.094 1.00 52.51 N ATOM 200 CA ILE A 13 10.474 6.489 13.158 1.00 50.51 C ATOM 201 C ILE A 13 10.670 7.891 12.584 1.00 73.12 C ATOM 202 O ILE A 13 11.772 8.269 12.202 1.00 60.15 O ATOM 203 CB ILE A 13 10.242 5.482 12.005 1.00 51.10 C ATOM 204 CG1 ILE A 13 9.984 4.079 12.567 1.00 44.40 C ATOM 205 CG2 ILE A 13 11.431 5.459 11.051 1.00 5.13 C ATOM 206 CD1 ILE A 13 11.138 3.522 13.372 1.00 2.12 C ATOM 0 H ILE A 13 8.452 6.291 13.666 1.00 52.51 H new ATOM 0 HA ILE A 13 11.370 6.189 13.702 1.00 50.51 H new ATOM 0 HB ILE A 13 9.364 5.805 11.445 1.00 51.10 H new ATOM 0 HG12 ILE A 13 9.095 4.108 13.196 1.00 44.40 H new ATOM 0 HG13 ILE A 13 9.768 3.401 11.741 1.00 44.40 H new ATOM 0 HG21 ILE A 13 11.242 4.743 10.251 1.00 5.13 H new ATOM 0 HG22 ILE A 13 11.574 6.452 10.624 1.00 5.13 H new ATOM 0 HG23 ILE A 13 12.329 5.165 11.595 1.00 5.13 H new ATOM 0 HD11 ILE A 13 10.881 2.527 13.736 1.00 2.12 H new ATOM 0 HD12 ILE A 13 12.025 3.460 12.741 1.00 2.12 H new ATOM 0 HD13 ILE A 13 11.341 4.177 14.219 1.00 2.12 H new ATOM 218 N HIS A 14 9.585 8.659 12.543 1.00 43.11 N ATOM 219 CA HIS A 14 9.607 10.025 12.015 1.00 62.45 C ATOM 220 C HIS A 14 10.672 10.864 12.708 1.00 74.21 C ATOM 221 O HIS A 14 11.485 11.511 12.046 1.00 61.41 O ATOM 222 CB HIS A 14 8.227 10.676 12.185 1.00 30.44 C ATOM 223 CG HIS A 14 8.122 12.091 11.684 1.00 71.23 C ATOM 224 ND1 HIS A 14 7.113 12.947 12.067 1.00 12.01 N ATOM 225 CD2 HIS A 14 8.897 12.798 10.829 1.00 34.41 C ATOM 226 CE1 HIS A 14 7.275 14.111 11.471 1.00 31.31 C ATOM 227 NE2 HIS A 14 8.351 14.051 10.715 1.00 13.13 N ATOM 0 H HIS A 14 8.668 8.356 12.873 1.00 43.11 H new ATOM 0 HA HIS A 14 9.853 9.976 10.954 1.00 62.45 H new ATOM 0 HB2 HIS A 14 7.489 10.067 11.664 1.00 30.44 H new ATOM 0 HB3 HIS A 14 7.963 10.661 13.243 1.00 30.44 H new ATOM 0 HD2 HIS A 14 9.784 12.441 10.328 1.00 34.41 H new ATOM 0 HE1 HIS A 14 6.632 14.971 11.584 1.00 31.31 H new ATOM 0 HE2 HIS A 14 8.718 14.810 10.140 1.00 13.13 H new ATOM 236 N LYS A 15 10.679 10.820 14.036 1.00 54.33 N ATOM 237 CA LYS A 15 11.585 11.642 14.835 1.00 24.30 C ATOM 238 C LYS A 15 13.050 11.289 14.585 1.00 13.32 C ATOM 239 O LYS A 15 13.948 11.997 15.034 1.00 44.33 O ATOM 240 CB LYS A 15 11.267 11.494 16.325 1.00 31.11 C ATOM 241 CG LYS A 15 11.423 10.077 16.852 1.00 24.44 C ATOM 242 CD LYS A 15 11.254 10.027 18.361 1.00 25.44 C ATOM 243 CE LYS A 15 12.308 10.869 19.067 1.00 3.03 C ATOM 244 NZ LYS A 15 12.184 10.796 20.546 1.00 53.52 N ATOM 0 H LYS A 15 10.064 10.220 14.586 1.00 54.33 H new ATOM 0 HA LYS A 15 11.432 12.677 14.529 1.00 24.30 H new ATOM 0 HB2 LYS A 15 11.920 12.156 16.893 1.00 31.11 H new ATOM 0 HB3 LYS A 15 10.244 11.826 16.503 1.00 31.11 H new ATOM 0 HG2 LYS A 15 10.686 9.428 16.380 1.00 24.44 H new ATOM 0 HG3 LYS A 15 12.406 9.692 16.581 1.00 24.44 H new ATOM 0 HD2 LYS A 15 10.260 10.386 18.629 1.00 25.44 H new ATOM 0 HD3 LYS A 15 11.323 8.994 18.702 1.00 25.44 H new ATOM 0 HE2 LYS A 15 13.301 10.530 18.770 1.00 3.03 H new ATOM 0 HE3 LYS A 15 12.216 11.907 18.747 1.00 3.03 H new ATOM 0 HZ1 LYS A 15 12.921 11.384 20.986 1.00 53.52 H new ATOM 0 HZ2 LYS A 15 11.247 11.143 20.833 1.00 53.52 H new ATOM 0 HZ3 LYS A 15 12.297 9.810 20.856 1.00 53.52 H new ATOM 258 N LYS A 16 13.288 10.193 13.878 1.00 63.31 N ATOM 259 CA LYS A 16 14.640 9.781 13.543 1.00 40.13 C ATOM 260 C LYS A 16 15.249 10.727 12.511 1.00 2.30 C ATOM 261 O LYS A 16 16.407 11.126 12.630 1.00 13.42 O ATOM 262 CB LYS A 16 14.631 8.344 13.008 1.00 51.33 C ATOM 263 CG LYS A 16 16.002 7.802 12.628 1.00 24.50 C ATOM 264 CD LYS A 16 16.955 7.799 13.811 1.00 74.10 C ATOM 265 CE LYS A 16 18.272 7.133 13.454 1.00 60.31 C ATOM 266 NZ LYS A 16 19.246 7.196 14.573 1.00 65.10 N ATOM 0 H LYS A 16 12.559 9.573 13.525 1.00 63.31 H new ATOM 0 HA LYS A 16 15.251 9.819 14.445 1.00 40.13 H new ATOM 0 HB2 LYS A 16 14.193 7.691 13.763 1.00 51.33 H new ATOM 0 HB3 LYS A 16 13.982 8.300 12.134 1.00 51.33 H new ATOM 0 HG2 LYS A 16 15.898 6.788 12.243 1.00 24.50 H new ATOM 0 HG3 LYS A 16 16.422 8.407 11.824 1.00 24.50 H new ATOM 0 HD2 LYS A 16 17.139 8.823 14.136 1.00 74.10 H new ATOM 0 HD3 LYS A 16 16.496 7.276 14.650 1.00 74.10 H new ATOM 0 HE2 LYS A 16 18.092 6.091 13.188 1.00 60.31 H new ATOM 0 HE3 LYS A 16 18.697 7.617 12.575 1.00 60.31 H new ATOM 0 HZ1 LYS A 16 20.132 6.731 14.289 1.00 65.10 H new ATOM 0 HZ2 LYS A 16 19.438 8.190 14.810 1.00 65.10 H new ATOM 0 HZ3 LYS A 16 18.851 6.712 15.404 1.00 65.10 H new ATOM 280 N TYR A 17 14.459 11.103 11.512 1.00 43.12 N ATOM 281 CA TYR A 17 14.968 11.926 10.421 1.00 42.24 C ATOM 282 C TYR A 17 14.430 13.357 10.458 1.00 64.44 C ATOM 283 O TYR A 17 15.083 14.274 9.955 1.00 21.21 O ATOM 284 CB TYR A 17 14.664 11.275 9.064 1.00 73.20 C ATOM 285 CG TYR A 17 13.301 10.623 8.969 1.00 60.41 C ATOM 286 CD1 TYR A 17 12.158 11.370 8.711 1.00 71.41 C ATOM 287 CD2 TYR A 17 13.161 9.252 9.134 1.00 42.15 C ATOM 288 CE1 TYR A 17 10.917 10.767 8.627 1.00 43.13 C ATOM 289 CE2 TYR A 17 11.925 8.643 9.049 1.00 13.32 C ATOM 290 CZ TYR A 17 10.807 9.405 8.797 1.00 71.14 C ATOM 291 OH TYR A 17 9.574 8.798 8.721 1.00 73.14 O ATOM 0 H TYR A 17 13.473 10.854 11.434 1.00 43.12 H new ATOM 0 HA TYR A 17 16.048 11.989 10.555 1.00 42.24 H new ATOM 0 HB2 TYR A 17 14.744 12.034 8.286 1.00 73.20 H new ATOM 0 HB3 TYR A 17 15.427 10.524 8.857 1.00 73.20 H new ATOM 0 HD1 TYR A 17 12.241 12.438 8.574 1.00 71.41 H new ATOM 0 HD2 TYR A 17 14.036 8.650 9.333 1.00 42.15 H new ATOM 0 HE1 TYR A 17 10.037 11.362 8.429 1.00 43.13 H new ATOM 0 HE2 TYR A 17 11.836 7.575 9.180 1.00 13.32 H new ATOM 0 HH TYR A 17 9.675 7.834 8.863 1.00 73.14 H new ATOM 301 N GLY A 18 13.258 13.561 11.047 1.00 52.23 N ATOM 302 CA GLY A 18 12.670 14.886 11.050 1.00 74.41 C ATOM 303 C GLY A 18 11.378 14.952 11.831 1.00 40.14 C ATOM 304 O GLY A 18 10.479 15.721 11.430 1.00 63.21 O ATOM 305 OXT GLY A 18 11.255 14.244 12.850 1.00 0.00 O ATOM 0 H GLY A 18 12.710 12.841 11.518 1.00 52.23 H new ATOM 0 HA2 GLY A 18 13.382 15.594 11.474 1.00 74.41 H new ATOM 0 HA3 GLY A 18 12.484 15.198 10.022 1.00 74.41 H new TER 309 GLY A 18