USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 166 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -1.34 X(o=-1.3,f=-1.3) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ARG A 1 2.093 0.000 -1.242 1.00 20.13 C ATOM 3 C ARG A 1 1.314 -0.688 -2.359 1.00 41.43 C ATOM 4 O ARG A 1 1.530 -1.864 -2.647 1.00 51.05 O ATOM 5 CB ARG A 1 3.438 -0.700 -1.038 1.00 10.12 C ATOM 6 CG ARG A 1 4.442 -0.425 -2.146 1.00 35.41 C ATOM 7 CD ARG A 1 5.135 0.914 -1.950 1.00 73.05 C ATOM 8 NE ARG A 1 5.843 0.983 -0.675 1.00 61.22 N ATOM 9 CZ ARG A 1 6.448 2.078 -0.229 1.00 31.13 C ATOM 10 NH1 ARG A 1 6.430 3.190 -0.950 1.00 40.12 N ATOM 11 NH2 ARG A 1 7.072 2.062 0.942 1.00 31.02 N ATOM 0 H1 ARG A 1 1.878 0.473 0.746 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.432 0.507 -0.144 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.130 -0.980 0.285 1.00 0.00 H new ATOM 0 HA ARG A 1 2.270 1.036 -1.531 1.00 20.13 H new ATOM 0 HB2 ARG A 1 3.863 -0.381 -0.086 1.00 10.12 H new ATOM 0 HB3 ARG A 1 3.272 -1.775 -0.968 1.00 10.12 H new ATOM 0 HG2 ARG A 1 5.186 -1.221 -2.170 1.00 35.41 H new ATOM 0 HG3 ARG A 1 3.933 -0.435 -3.110 1.00 35.41 H new ATOM 0 HD2 ARG A 1 5.839 1.080 -2.765 1.00 73.05 H new ATOM 0 HD3 ARG A 1 4.397 1.715 -1.998 1.00 73.05 H new ATOM 0 HE ARG A 1 5.875 0.144 -0.095 1.00 61.22 H new ATOM 0 HH11 ARG A 1 5.951 3.206 -1.850 1.00 40.12 H new ATOM 0 HH12 ARG A 1 6.896 4.029 -0.605 1.00 40.12 H new ATOM 0 HH21 ARG A 1 7.087 1.208 1.500 1.00 31.02 H new ATOM 0 HH22 ARG A 1 7.536 2.903 1.284 1.00 31.02 H new ATOM 25 N GLY A 2 0.406 0.056 -2.985 1.00 63.41 N ATOM 26 CA GLY A 2 -0.391 -0.499 -4.063 1.00 73.21 C ATOM 27 C GLY A 2 0.146 -0.130 -5.431 1.00 63.14 C ATOM 28 O GLY A 2 -0.151 -0.796 -6.424 1.00 61.20 O ATOM 0 H GLY A 2 0.209 1.032 -2.765 1.00 63.41 H new ATOM 0 HA2 GLY A 2 -0.419 -1.584 -3.968 1.00 73.21 H new ATOM 0 HA3 GLY A 2 -1.418 -0.144 -3.971 1.00 73.21 H new ATOM 32 N LEU A 3 0.939 0.935 -5.486 1.00 74.24 N ATOM 33 CA LEU A 3 1.518 1.393 -6.744 1.00 41.12 C ATOM 34 C LEU A 3 0.434 1.621 -7.792 1.00 53.33 C ATOM 35 O LEU A 3 0.521 1.114 -8.911 1.00 34.35 O ATOM 36 CB LEU A 3 2.536 0.375 -7.261 1.00 21.35 C ATOM 37 CG LEU A 3 3.895 0.370 -6.560 1.00 20.44 C ATOM 38 CD1 LEU A 3 4.644 -0.921 -6.856 1.00 14.31 C ATOM 39 CD2 LEU A 3 4.719 1.576 -6.985 1.00 1.11 C ATOM 0 H LEU A 3 1.195 1.497 -4.674 1.00 74.24 H new ATOM 0 HA LEU A 3 2.023 2.341 -6.558 1.00 41.12 H new ATOM 0 HB2 LEU A 3 2.101 -0.621 -7.174 1.00 21.35 H new ATOM 0 HB3 LEU A 3 2.698 0.560 -8.323 1.00 21.35 H new ATOM 0 HG LEU A 3 3.728 0.430 -5.485 1.00 20.44 H new ATOM 0 HD11 LEU A 3 5.609 -0.906 -6.349 1.00 14.31 H new ATOM 0 HD12 LEU A 3 4.060 -1.770 -6.501 1.00 14.31 H new ATOM 0 HD13 LEU A 3 4.801 -1.013 -7.931 1.00 14.31 H new ATOM 0 HD21 LEU A 3 5.683 1.556 -6.476 1.00 1.11 H new ATOM 0 HD22 LEU A 3 4.877 1.547 -8.063 1.00 1.11 H new ATOM 0 HD23 LEU A 3 4.188 2.491 -6.721 1.00 1.11 H new ATOM 51 N ARG A 4 -0.586 2.390 -7.424 1.00 31.35 N ATOM 52 CA ARG A 4 -1.687 2.686 -8.332 1.00 50.11 C ATOM 53 C ARG A 4 -1.686 4.161 -8.724 1.00 72.34 C ATOM 54 O ARG A 4 -2.105 4.521 -9.824 1.00 74.25 O ATOM 55 CB ARG A 4 -3.024 2.321 -7.684 1.00 63.52 C ATOM 56 CG ARG A 4 -3.194 2.880 -6.281 1.00 65.30 C ATOM 57 CD ARG A 4 -2.737 1.884 -5.226 1.00 12.43 C ATOM 58 NE ARG A 4 -3.839 1.056 -4.742 1.00 5.44 N ATOM 59 CZ ARG A 4 -4.795 1.504 -3.936 1.00 73.10 C ATOM 60 NH1 ARG A 4 -4.786 2.765 -3.527 1.00 21.02 N ATOM 61 NH2 ARG A 4 -5.764 0.689 -3.539 1.00 13.35 N ATOM 0 H ARG A 4 -0.672 2.819 -6.503 1.00 31.35 H new ATOM 0 HA ARG A 4 -1.553 2.087 -9.233 1.00 50.11 H new ATOM 0 HB2 ARG A 4 -3.835 2.688 -8.313 1.00 63.52 H new ATOM 0 HB3 ARG A 4 -3.116 1.235 -7.647 1.00 63.52 H new ATOM 0 HG2 ARG A 4 -2.622 3.803 -6.184 1.00 65.30 H new ATOM 0 HG3 ARG A 4 -4.241 3.135 -6.114 1.00 65.30 H new ATOM 0 HD2 ARG A 4 -1.959 1.245 -5.644 1.00 12.43 H new ATOM 0 HD3 ARG A 4 -2.292 2.421 -4.388 1.00 12.43 H new ATOM 0 HE ARG A 4 -3.876 0.081 -5.039 1.00 5.44 H new ATOM 0 HH11 ARG A 4 -4.043 3.395 -3.831 1.00 21.02 H new ATOM 0 HH12 ARG A 4 -5.522 3.106 -2.908 1.00 21.02 H new ATOM 0 HH21 ARG A 4 -5.775 -0.281 -3.853 1.00 13.35 H new ATOM 0 HH22 ARG A 4 -6.498 1.033 -2.920 1.00 13.35 H new ATOM 75 N ARG A 5 -1.213 5.009 -7.817 1.00 72.20 N ATOM 76 CA ARG A 5 -1.160 6.444 -8.067 1.00 45.04 C ATOM 77 C ARG A 5 0.164 7.031 -7.586 1.00 21.14 C ATOM 78 O ARG A 5 0.236 8.202 -7.210 1.00 22.44 O ATOM 79 CB ARG A 5 -2.325 7.149 -7.371 1.00 75.44 C ATOM 80 CG ARG A 5 -3.632 7.073 -8.145 1.00 2.13 C ATOM 81 CD ARG A 5 -4.779 7.692 -7.362 1.00 12.21 C ATOM 82 NE ARG A 5 -4.962 9.105 -7.684 1.00 21.02 N ATOM 83 CZ ARG A 5 -5.602 9.961 -6.895 1.00 42.55 C ATOM 84 NH1 ARG A 5 -6.117 9.551 -5.745 1.00 21.12 N ATOM 85 NH2 ARG A 5 -5.727 11.232 -7.257 1.00 70.15 N ATOM 0 H ARG A 5 -0.861 4.727 -6.902 1.00 72.20 H new ATOM 0 HA ARG A 5 -1.239 6.603 -9.142 1.00 45.04 H new ATOM 0 HB2 ARG A 5 -2.470 6.707 -6.385 1.00 75.44 H new ATOM 0 HB3 ARG A 5 -2.065 8.196 -7.216 1.00 75.44 H new ATOM 0 HG2 ARG A 5 -3.522 7.588 -9.099 1.00 2.13 H new ATOM 0 HG3 ARG A 5 -3.863 6.032 -8.370 1.00 2.13 H new ATOM 0 HD2 ARG A 5 -5.699 7.149 -7.577 1.00 12.21 H new ATOM 0 HD3 ARG A 5 -4.588 7.585 -6.294 1.00 12.21 H new ATOM 0 HE ARG A 5 -4.578 9.453 -8.562 1.00 21.02 H new ATOM 0 HH11 ARG A 5 -6.023 8.575 -5.463 1.00 21.12 H new ATOM 0 HH12 ARG A 5 -6.608 10.211 -5.142 1.00 21.12 H new ATOM 0 HH21 ARG A 5 -5.332 11.552 -8.141 1.00 70.15 H new ATOM 0 HH22 ARG A 5 -6.218 11.889 -6.651 1.00 70.15 H new ATOM 99 N LEU A 6 1.209 6.210 -7.599 1.00 53.30 N ATOM 100 CA LEU A 6 2.530 6.647 -7.163 1.00 45.31 C ATOM 101 C LEU A 6 3.425 6.952 -8.360 1.00 44.41 C ATOM 102 O LEU A 6 4.277 7.838 -8.301 1.00 62.05 O ATOM 103 CB LEU A 6 3.180 5.575 -6.286 1.00 41.52 C ATOM 104 CG LEU A 6 3.356 5.932 -4.810 1.00 34.14 C ATOM 105 CD1 LEU A 6 4.429 6.996 -4.641 1.00 53.33 C ATOM 106 CD2 LEU A 6 2.037 6.403 -4.214 1.00 73.13 C ATOM 0 H LEU A 6 1.167 5.238 -7.907 1.00 53.30 H new ATOM 0 HA LEU A 6 2.409 7.560 -6.580 1.00 45.31 H new ATOM 0 HB2 LEU A 6 2.579 4.668 -6.351 1.00 41.52 H new ATOM 0 HB3 LEU A 6 4.160 5.339 -6.701 1.00 41.52 H new ATOM 0 HG LEU A 6 3.675 5.037 -4.276 1.00 34.14 H new ATOM 0 HD11 LEU A 6 4.539 7.237 -3.584 1.00 53.33 H new ATOM 0 HD12 LEU A 6 5.376 6.622 -5.029 1.00 53.33 H new ATOM 0 HD13 LEU A 6 4.141 7.893 -5.189 1.00 53.33 H new ATOM 0 HD21 LEU A 6 2.181 6.653 -3.163 1.00 73.13 H new ATOM 0 HD22 LEU A 6 1.689 7.285 -4.752 1.00 73.13 H new ATOM 0 HD23 LEU A 6 1.295 5.609 -4.300 1.00 73.13 H new ATOM 118 N GLY A 7 3.224 6.213 -9.447 1.00 0.21 N ATOM 119 CA GLY A 7 4.019 6.421 -10.643 1.00 53.22 C ATOM 120 C GLY A 7 3.992 7.862 -11.114 1.00 32.13 C ATOM 121 O GLY A 7 5.005 8.392 -11.570 1.00 21.10 O ATOM 0 H GLY A 7 2.525 5.474 -9.520 1.00 0.21 H new ATOM 0 HA2 GLY A 7 5.050 6.126 -10.446 1.00 53.22 H new ATOM 0 HA3 GLY A 7 3.648 5.775 -11.439 1.00 53.22 H new ATOM 125 N ARG A 8 2.829 8.497 -11.004 1.00 65.15 N ATOM 126 CA ARG A 8 2.674 9.884 -11.425 1.00 43.21 C ATOM 127 C ARG A 8 3.253 10.836 -10.383 1.00 3.41 C ATOM 128 O ARG A 8 3.662 11.953 -10.704 1.00 72.54 O ATOM 129 CB ARG A 8 1.197 10.206 -11.661 1.00 23.23 C ATOM 130 CG ARG A 8 0.382 10.298 -10.381 1.00 24.41 C ATOM 131 CD ARG A 8 0.212 11.740 -9.931 1.00 45.31 C ATOM 132 NE ARG A 8 -1.006 12.341 -10.467 1.00 61.04 N ATOM 133 CZ ARG A 8 -1.279 13.639 -10.394 1.00 33.20 C ATOM 134 NH1 ARG A 8 -0.425 14.468 -9.810 1.00 61.40 N ATOM 135 NH2 ARG A 8 -2.409 14.110 -10.906 1.00 12.12 N ATOM 0 H ARG A 8 1.981 8.073 -10.627 1.00 65.15 H new ATOM 0 HA ARG A 8 3.221 10.018 -12.358 1.00 43.21 H new ATOM 0 HB2 ARG A 8 1.121 11.151 -12.199 1.00 23.23 H new ATOM 0 HB3 ARG A 8 0.764 9.438 -12.303 1.00 23.23 H new ATOM 0 HG2 ARG A 8 -0.598 9.847 -10.539 1.00 24.41 H new ATOM 0 HG3 ARG A 8 0.873 9.726 -9.594 1.00 24.41 H new ATOM 0 HD2 ARG A 8 0.187 11.779 -8.842 1.00 45.31 H new ATOM 0 HD3 ARG A 8 1.075 12.324 -10.251 1.00 45.31 H new ATOM 0 HE ARG A 8 -1.685 11.731 -10.923 1.00 61.04 H new ATOM 0 HH11 ARG A 8 0.445 14.110 -9.415 1.00 61.40 H new ATOM 0 HH12 ARG A 8 -0.637 15.464 -9.756 1.00 61.40 H new ATOM 0 HH21 ARG A 8 -3.069 13.475 -11.356 1.00 12.12 H new ATOM 0 HH22 ARG A 8 -2.618 15.107 -10.850 1.00 12.12 H new ATOM 149 N LYS A 9 3.285 10.388 -9.132 1.00 50.24 N ATOM 150 CA LYS A 9 3.814 11.199 -8.042 1.00 21.41 C ATOM 151 C LYS A 9 5.338 11.140 -8.011 1.00 0.44 C ATOM 152 O LYS A 9 5.994 12.063 -7.526 1.00 53.32 O ATOM 153 CB LYS A 9 3.247 10.721 -6.703 1.00 3.21 C ATOM 154 CG LYS A 9 3.908 11.368 -5.498 1.00 34.04 C ATOM 155 CD LYS A 9 3.731 12.877 -5.508 1.00 13.11 C ATOM 156 CE LYS A 9 2.280 13.270 -5.272 1.00 63.14 C ATOM 157 NZ LYS A 9 2.089 14.746 -5.328 1.00 23.32 N ATOM 0 H LYS A 9 2.951 9.467 -8.848 1.00 50.24 H new ATOM 0 HA LYS A 9 3.511 12.233 -8.210 1.00 21.41 H new ATOM 0 HB2 LYS A 9 2.177 10.929 -6.676 1.00 3.21 H new ATOM 0 HB3 LYS A 9 3.363 9.639 -6.634 1.00 3.21 H new ATOM 0 HG2 LYS A 9 3.481 10.957 -4.583 1.00 34.04 H new ATOM 0 HG3 LYS A 9 4.971 11.125 -5.491 1.00 34.04 H new ATOM 0 HD2 LYS A 9 4.360 13.323 -4.738 1.00 13.11 H new ATOM 0 HD3 LYS A 9 4.066 13.277 -6.465 1.00 13.11 H new ATOM 0 HE2 LYS A 9 1.648 12.793 -6.021 1.00 63.14 H new ATOM 0 HE3 LYS A 9 1.957 12.899 -4.300 1.00 63.14 H new ATOM 0 HZ1 LYS A 9 1.088 14.973 -5.162 1.00 23.32 H new ATOM 0 HZ2 LYS A 9 2.672 15.200 -4.596 1.00 23.32 H new ATOM 0 HZ3 LYS A 9 2.373 15.098 -6.265 1.00 23.32 H new ATOM 171 N ILE A 10 5.895 10.052 -8.531 1.00 72.00 N ATOM 172 CA ILE A 10 7.341 9.876 -8.565 1.00 3.05 C ATOM 173 C ILE A 10 7.894 10.129 -9.963 1.00 74.32 C ATOM 174 O ILE A 10 8.599 11.110 -10.195 1.00 61.01 O ATOM 175 CB ILE A 10 7.747 8.461 -8.113 1.00 31.43 C ATOM 176 CG1 ILE A 10 7.092 8.123 -6.772 1.00 23.44 C ATOM 177 CG2 ILE A 10 9.261 8.350 -8.012 1.00 51.30 C ATOM 178 CD1 ILE A 10 7.331 6.697 -6.325 1.00 4.42 C ATOM 0 H ILE A 10 5.366 9.279 -8.935 1.00 72.00 H new ATOM 0 HA ILE A 10 7.763 10.605 -7.873 1.00 3.05 H new ATOM 0 HB ILE A 10 7.399 7.745 -8.857 1.00 31.43 H new ATOM 0 HG12 ILE A 10 7.472 8.803 -6.010 1.00 23.44 H new ATOM 0 HG13 ILE A 10 6.019 8.297 -6.847 1.00 23.44 H new ATOM 0 HG21 ILE A 10 9.531 7.344 -7.691 1.00 51.30 H new ATOM 0 HG22 ILE A 10 9.706 8.553 -8.986 1.00 51.30 H new ATOM 0 HG23 ILE A 10 9.631 9.074 -7.286 1.00 51.30 H new ATOM 0 HD11 ILE A 10 6.838 6.528 -5.368 1.00 4.42 H new ATOM 0 HD12 ILE A 10 6.926 6.010 -7.068 1.00 4.42 H new ATOM 0 HD13 ILE A 10 8.402 6.524 -6.217 1.00 4.42 H new ATOM 190 N ALA A 11 7.566 9.237 -10.893 1.00 0.22 N ATOM 191 CA ALA A 11 8.026 9.365 -12.270 1.00 52.50 C ATOM 192 C ALA A 11 7.332 8.354 -13.177 1.00 3.52 C ATOM 193 O ALA A 11 7.470 7.144 -12.994 1.00 43.52 O ATOM 194 CB ALA A 11 9.536 9.192 -12.341 1.00 32.14 C ATOM 0 H ALA A 11 6.984 8.418 -10.717 1.00 0.22 H new ATOM 0 HA ALA A 11 7.770 10.365 -12.621 1.00 52.50 H new ATOM 0 HB1 ALA A 11 9.865 9.290 -13.375 1.00 32.14 H new ATOM 0 HB2 ALA A 11 10.019 9.957 -11.732 1.00 32.14 H new ATOM 0 HB3 ALA A 11 9.807 8.205 -11.966 1.00 32.14 H new ATOM 200 N HIS A 12 6.585 8.858 -14.154 1.00 64.14 N ATOM 201 CA HIS A 12 5.870 7.998 -15.090 1.00 73.21 C ATOM 202 C HIS A 12 6.810 6.968 -15.709 1.00 73.31 C ATOM 203 O HIS A 12 7.605 7.289 -16.590 1.00 45.55 O ATOM 204 CB HIS A 12 5.218 8.836 -16.190 1.00 14.21 C ATOM 205 CG HIS A 12 3.850 9.332 -15.834 1.00 0.14 C ATOM 206 ND1 HIS A 12 3.620 10.250 -14.830 1.00 72.52 N ATOM 207 CD2 HIS A 12 2.637 9.034 -16.355 1.00 12.53 C ATOM 208 CE1 HIS A 12 2.324 10.493 -14.748 1.00 41.33 C ATOM 209 NE2 HIS A 12 1.705 9.769 -15.663 1.00 22.20 N ATOM 0 H HIS A 12 6.459 9.857 -14.318 1.00 64.14 H new ATOM 0 HA HIS A 12 5.093 7.469 -14.538 1.00 73.21 H new ATOM 0 HB2 HIS A 12 5.858 9.689 -16.413 1.00 14.21 H new ATOM 0 HB3 HIS A 12 5.154 8.239 -17.100 1.00 14.21 H new ATOM 0 HD2 HIS A 12 2.439 8.347 -17.164 1.00 12.53 H new ATOM 0 HE1 HIS A 12 1.851 11.169 -14.051 1.00 41.33 H new ATOM 0 HE2 HIS A 12 0.699 9.757 -15.829 1.00 22.20 H new ATOM 217 N GLY A 13 6.712 5.727 -15.240 1.00 41.25 N ATOM 218 CA GLY A 13 7.560 4.670 -15.759 1.00 31.42 C ATOM 219 C GLY A 13 8.724 4.357 -14.840 1.00 22.12 C ATOM 220 O GLY A 13 9.748 3.833 -15.279 1.00 40.10 O ATOM 0 H GLY A 13 6.061 5.436 -14.511 1.00 41.25 H new ATOM 0 HA2 GLY A 13 6.964 3.769 -15.905 1.00 31.42 H new ATOM 0 HA3 GLY A 13 7.942 4.962 -16.737 1.00 31.42 H new ATOM 224 N VAL A 14 8.569 4.680 -13.560 1.00 2.32 N ATOM 225 CA VAL A 14 9.616 4.431 -12.576 1.00 43.43 C ATOM 226 C VAL A 14 9.357 3.137 -11.813 1.00 42.32 C ATOM 227 O VAL A 14 9.746 2.998 -10.653 1.00 44.44 O ATOM 228 CB VAL A 14 9.730 5.593 -11.571 1.00 40.13 C ATOM 229 CG1 VAL A 14 8.545 5.593 -10.618 1.00 74.32 C ATOM 230 CG2 VAL A 14 11.041 5.507 -10.805 1.00 1.44 C ATOM 0 H VAL A 14 7.728 5.115 -13.180 1.00 2.32 H new ATOM 0 HA VAL A 14 10.553 4.343 -13.126 1.00 43.43 H new ATOM 0 HB VAL A 14 9.720 6.532 -12.125 1.00 40.13 H new ATOM 0 HG11 VAL A 14 8.643 6.421 -9.916 1.00 74.32 H new ATOM 0 HG12 VAL A 14 7.621 5.706 -11.186 1.00 74.32 H new ATOM 0 HG13 VAL A 14 8.520 4.652 -10.069 1.00 74.32 H new ATOM 0 HG21 VAL A 14 11.105 6.335 -10.099 1.00 1.44 H new ATOM 0 HG22 VAL A 14 11.084 4.563 -10.261 1.00 1.44 H new ATOM 0 HG23 VAL A 14 11.875 5.561 -11.504 1.00 1.44 H new ATOM 240 N LYS A 15 8.697 2.191 -12.472 1.00 24.41 N ATOM 241 CA LYS A 15 8.387 0.905 -11.858 1.00 14.23 C ATOM 242 C LYS A 15 9.635 0.279 -11.245 1.00 63.23 C ATOM 243 O LYS A 15 9.554 -0.462 -10.265 1.00 42.11 O ATOM 244 CB LYS A 15 7.782 -0.045 -12.893 1.00 72.34 C ATOM 245 CG LYS A 15 8.711 -0.350 -14.055 1.00 65.13 C ATOM 246 CD LYS A 15 8.000 -1.127 -15.150 1.00 54.11 C ATOM 247 CE LYS A 15 8.965 -2.011 -15.924 1.00 23.30 C ATOM 248 NZ LYS A 15 8.251 -2.954 -16.828 1.00 74.32 N ATOM 0 H LYS A 15 8.366 2.291 -13.432 1.00 24.41 H new ATOM 0 HA LYS A 15 7.661 1.076 -11.063 1.00 14.23 H new ATOM 0 HB2 LYS A 15 7.510 -0.979 -12.401 1.00 72.34 H new ATOM 0 HB3 LYS A 15 6.861 0.391 -13.280 1.00 72.34 H new ATOM 0 HG2 LYS A 15 9.101 0.582 -14.464 1.00 65.13 H new ATOM 0 HG3 LYS A 15 9.566 -0.924 -13.697 1.00 65.13 H new ATOM 0 HD2 LYS A 15 7.215 -1.742 -14.710 1.00 54.11 H new ATOM 0 HD3 LYS A 15 7.514 -0.431 -15.834 1.00 54.11 H new ATOM 0 HE2 LYS A 15 9.639 -1.386 -16.510 1.00 23.30 H new ATOM 0 HE3 LYS A 15 9.581 -2.575 -15.224 1.00 23.30 H new ATOM 0 HZ1 LYS A 15 8.944 -3.539 -17.337 1.00 74.32 H new ATOM 0 HZ2 LYS A 15 7.627 -3.568 -16.266 1.00 74.32 H new ATOM 0 HZ3 LYS A 15 7.683 -2.415 -17.513 1.00 74.32 H new ATOM 262 N LYS A 16 10.790 0.582 -11.828 1.00 63.31 N ATOM 263 CA LYS A 16 12.057 0.051 -11.339 1.00 1.13 C ATOM 264 C LYS A 16 12.515 0.800 -10.091 1.00 70.21 C ATOM 265 O LYS A 16 11.761 1.585 -9.515 1.00 24.31 O ATOM 266 CB LYS A 16 13.129 0.148 -12.427 1.00 12.41 C ATOM 267 CG LYS A 16 12.660 -0.338 -13.787 1.00 40.24 C ATOM 268 CD LYS A 16 13.826 -0.794 -14.648 1.00 72.25 C ATOM 269 CE LYS A 16 14.760 0.360 -14.979 1.00 72.22 C ATOM 270 NZ LYS A 16 15.967 -0.099 -15.720 1.00 44.21 N ATOM 0 H LYS A 16 10.875 1.193 -12.640 1.00 63.31 H new ATOM 0 HA LYS A 16 11.907 -0.997 -11.079 1.00 1.13 H new ATOM 0 HB2 LYS A 16 13.455 1.185 -12.513 1.00 12.41 H new ATOM 0 HB3 LYS A 16 13.998 -0.435 -12.122 1.00 12.41 H new ATOM 0 HG2 LYS A 16 11.958 -1.162 -13.658 1.00 40.24 H new ATOM 0 HG3 LYS A 16 12.122 0.463 -14.295 1.00 40.24 H new ATOM 0 HD2 LYS A 16 14.381 -1.574 -14.127 1.00 72.25 H new ATOM 0 HD3 LYS A 16 13.448 -1.234 -15.571 1.00 72.25 H new ATOM 0 HE2 LYS A 16 14.226 1.099 -15.576 1.00 72.22 H new ATOM 0 HE3 LYS A 16 15.066 0.855 -14.058 1.00 72.22 H new ATOM 0 HZ1 LYS A 16 16.578 0.717 -15.927 1.00 44.21 H new ATOM 0 HZ2 LYS A 16 16.490 -0.786 -15.140 1.00 44.21 H new ATOM 0 HZ3 LYS A 16 15.677 -0.549 -16.611 1.00 44.21 H new ATOM 284 N TYR A 17 13.754 0.553 -9.680 1.00 51.33 N ATOM 285 CA TYR A 17 14.311 1.204 -8.500 1.00 65.34 C ATOM 286 C TYR A 17 14.172 2.720 -8.597 1.00 35.22 C ATOM 287 O TYR A 17 14.078 3.412 -7.584 1.00 32.21 O ATOM 288 CB TYR A 17 15.784 0.826 -8.332 1.00 61.01 C ATOM 289 CG TYR A 17 16.681 1.389 -9.411 1.00 51.52 C ATOM 290 CD1 TYR A 17 16.864 0.714 -10.612 1.00 4.42 C ATOM 291 CD2 TYR A 17 17.345 2.596 -9.230 1.00 45.00 C ATOM 292 CE1 TYR A 17 17.683 1.225 -11.600 1.00 64.14 C ATOM 293 CE2 TYR A 17 18.165 3.115 -10.214 1.00 21.25 C ATOM 294 CZ TYR A 17 18.331 2.426 -11.397 1.00 20.43 C ATOM 295 OH TYR A 17 19.148 2.938 -12.378 1.00 52.34 O ATOM 0 H TYR A 17 14.391 -0.093 -10.146 1.00 51.33 H new ATOM 0 HA TYR A 17 13.752 0.861 -7.629 1.00 65.34 H new ATOM 0 HB2 TYR A 17 16.132 1.179 -7.361 1.00 61.01 H new ATOM 0 HB3 TYR A 17 15.873 -0.260 -8.327 1.00 61.01 H new ATOM 0 HD1 TYR A 17 16.357 -0.226 -10.776 1.00 4.42 H new ATOM 0 HD2 TYR A 17 17.218 3.138 -8.304 1.00 45.00 H new ATOM 0 HE1 TYR A 17 17.815 0.687 -12.527 1.00 64.14 H new ATOM 0 HE2 TYR A 17 18.673 4.055 -10.057 1.00 21.25 H new ATOM 0 HH TYR A 17 19.527 3.790 -12.077 1.00 52.34 H new ATOM 305 N GLY A 18 14.158 3.230 -9.825 1.00 34.42 N ATOM 306 CA GLY A 18 14.028 4.660 -10.033 1.00 23.02 C ATOM 307 C GLY A 18 15.315 5.407 -9.742 1.00 32.23 C ATOM 308 O GLY A 18 15.392 6.174 -8.782 1.00 35.31 O ATOM 0 H GLY A 18 14.234 2.678 -10.679 1.00 34.42 H new ATOM 0 HA2 GLY A 18 13.727 4.848 -11.064 1.00 23.02 H new ATOM 0 HA3 GLY A 18 13.234 5.047 -9.394 1.00 23.02 H new TER 312 GLY A 18