USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=4 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 ILE N :NH3+ -162:sc= -0.196 (180deg=-0.675) USER MOD Single : A 11 SER OG : rot 74:sc= 0.00328 USER MOD Single : A 18 LYS NZ :NH3+ -179:sc= -0.464 (180deg=-0.465) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -3.57! (180deg=-3.61!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 12.549 -3.769 2.471 1.00 0.00 N ATOM 2 CA ILE A 1 13.991 -4.097 2.332 1.00 0.00 C ATOM 3 C ILE A 1 14.786 -2.884 1.865 1.00 0.00 C ATOM 4 O ILE A 1 15.721 -2.446 2.534 1.00 0.00 O ATOM 5 CB ILE A 1 14.208 -5.249 1.332 1.00 0.00 C ATOM 6 CG1 ILE A 1 13.264 -6.410 1.646 1.00 0.00 C ATOM 7 CG2 ILE A 1 15.657 -5.712 1.364 1.00 0.00 C ATOM 8 CD1 ILE A 1 13.503 -7.034 3.004 1.00 0.00 C ATOM 0 H1 ILE A 1 12.085 -4.486 3.065 1.00 0.00 H new ATOM 0 H2 ILE A 1 12.447 -2.834 2.915 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.104 -3.757 1.531 1.00 0.00 H new ATOM 0 HA ILE A 1 14.343 -4.405 3.317 1.00 0.00 H new ATOM 0 HB ILE A 1 13.985 -4.887 0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 1 12.235 -6.055 1.595 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.376 -7.176 0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 1 15.795 -6.526 0.652 1.00 0.00 H new ATOM 0 HG22 ILE A 1 16.310 -4.882 1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 1 15.906 -6.061 2.366 1.00 0.00 H new ATOM 0 HD11 ILE A 1 12.798 -7.850 3.159 1.00 0.00 H new ATOM 0 HD12 ILE A 1 14.521 -7.420 3.053 1.00 0.00 H new ATOM 0 HD13 ILE A 1 13.363 -6.281 3.780 1.00 0.00 H new ATOM 22 N ILE A 2 14.407 -2.345 0.711 1.00 0.00 N ATOM 23 CA ILE A 2 15.084 -1.182 0.153 1.00 0.00 C ATOM 24 C ILE A 2 14.334 0.107 0.477 1.00 0.00 C ATOM 25 O ILE A 2 14.529 1.130 -0.180 1.00 0.00 O ATOM 26 CB ILE A 2 15.237 -1.304 -1.376 1.00 0.00 C ATOM 27 CG1 ILE A 2 13.865 -1.442 -2.040 1.00 0.00 C ATOM 28 CG2 ILE A 2 16.124 -2.489 -1.727 1.00 0.00 C ATOM 29 CD1 ILE A 2 13.684 -0.544 -3.244 1.00 0.00 C ATOM 0 H ILE A 2 13.635 -2.696 0.145 1.00 0.00 H new ATOM 0 HA ILE A 2 16.073 -1.144 0.611 1.00 0.00 H new ATOM 0 HB ILE A 2 15.711 -0.397 -1.752 1.00 0.00 H new ATOM 0 HG12 ILE A 2 13.720 -2.478 -2.345 1.00 0.00 H new ATOM 0 HG13 ILE A 2 13.091 -1.214 -1.307 1.00 0.00 H new ATOM 0 HG21 ILE A 2 16.222 -2.562 -2.810 1.00 0.00 H new ATOM 0 HG22 ILE A 2 17.109 -2.351 -1.282 1.00 0.00 H new ATOM 0 HG23 ILE A 2 15.677 -3.405 -1.341 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.689 -0.694 -3.664 1.00 0.00 H new ATOM 0 HD12 ILE A 2 13.796 0.497 -2.942 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.436 -0.787 -3.995 1.00 0.00 H new ATOM 41 N GLY A 3 13.476 0.056 1.493 1.00 0.00 N ATOM 42 CA GLY A 3 12.715 1.231 1.881 1.00 0.00 C ATOM 43 C GLY A 3 11.244 0.923 2.119 1.00 0.00 C ATOM 44 O GLY A 3 10.578 0.378 1.239 1.00 0.00 O ATOM 0 H GLY A 3 13.295 -0.777 2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.145 1.655 2.789 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.802 1.989 1.103 1.00 0.00 H new ATOM 48 N PRO A 4 10.702 1.257 3.308 1.00 0.00 N ATOM 49 CA PRO A 4 9.293 1.001 3.641 1.00 0.00 C ATOM 50 C PRO A 4 8.315 1.836 2.814 1.00 0.00 C ATOM 51 O PRO A 4 7.100 1.717 2.976 1.00 0.00 O ATOM 52 CB PRO A 4 9.187 1.388 5.124 1.00 0.00 C ATOM 53 CG PRO A 4 10.593 1.470 5.610 1.00 0.00 C ATOM 54 CD PRO A 4 11.411 1.895 4.427 1.00 0.00 C ATOM 0 HA PRO A 4 9.027 -0.035 3.430 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.672 2.341 5.246 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.620 0.645 5.685 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.683 2.187 6.426 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.931 0.507 5.993 1.00 0.00 H new ATOM 0 HD2 PRO A 4 11.442 2.980 4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.443 1.552 4.502 1.00 0.00 H new ATOM 62 N VAL A 5 8.840 2.682 1.931 1.00 0.00 N ATOM 63 CA VAL A 5 7.999 3.532 1.092 1.00 0.00 C ATOM 64 C VAL A 5 6.959 2.706 0.341 1.00 0.00 C ATOM 65 O VAL A 5 5.759 2.955 0.449 1.00 0.00 O ATOM 66 CB VAL A 5 8.846 4.318 0.074 1.00 0.00 C ATOM 67 CG1 VAL A 5 7.969 5.227 -0.775 1.00 0.00 C ATOM 68 CG2 VAL A 5 9.925 5.121 0.784 1.00 0.00 C ATOM 0 H VAL A 5 9.842 2.797 1.778 1.00 0.00 H new ATOM 0 HA VAL A 5 7.491 4.233 1.754 1.00 0.00 H new ATOM 0 HB VAL A 5 9.331 3.602 -0.590 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.590 5.771 -1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.239 4.626 -1.317 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.449 5.936 -0.131 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.513 5.670 0.049 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.460 5.824 1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.576 4.445 1.338 1.00 0.00 H new ATOM 78 N LEU A 6 7.427 1.717 -0.413 1.00 0.00 N ATOM 79 CA LEU A 6 6.537 0.853 -1.172 1.00 0.00 C ATOM 80 C LEU A 6 5.597 0.104 -0.237 1.00 0.00 C ATOM 81 O LEU A 6 4.475 -0.239 -0.611 1.00 0.00 O ATOM 82 CB LEU A 6 7.343 -0.138 -2.014 1.00 0.00 C ATOM 83 CG LEU A 6 7.674 0.339 -3.429 1.00 0.00 C ATOM 84 CD1 LEU A 6 8.622 -0.634 -4.113 1.00 0.00 C ATOM 85 CD2 LEU A 6 6.401 0.506 -4.245 1.00 0.00 C ATOM 0 H LEU A 6 8.418 1.496 -0.513 1.00 0.00 H new ATOM 0 HA LEU A 6 5.942 1.475 -1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.275 -0.360 -1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.785 -1.072 -2.082 1.00 0.00 H new ATOM 0 HG LEU A 6 8.169 1.308 -3.359 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.846 -0.278 -5.119 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.546 -0.706 -3.539 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.154 -1.617 -4.172 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.654 0.846 -5.249 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.880 -0.449 -4.306 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.755 1.241 -3.765 1.00 0.00 H new ATOM 97 N GLY A 7 6.057 -0.131 0.986 1.00 0.00 N ATOM 98 CA GLY A 7 5.244 -0.820 1.962 1.00 0.00 C ATOM 99 C GLY A 7 4.232 0.107 2.593 1.00 0.00 C ATOM 100 O GLY A 7 3.182 -0.331 3.063 1.00 0.00 O ATOM 0 H GLY A 7 6.981 0.145 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.728 -1.653 1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.884 -1.243 2.736 1.00 0.00 H new ATOM 104 N LEU A 8 4.548 1.400 2.598 1.00 0.00 N ATOM 105 CA LEU A 8 3.658 2.391 3.171 1.00 0.00 C ATOM 106 C LEU A 8 2.508 2.681 2.215 1.00 0.00 C ATOM 107 O LEU A 8 1.350 2.748 2.627 1.00 0.00 O ATOM 108 CB LEU A 8 4.441 3.662 3.547 1.00 0.00 C ATOM 109 CG LEU A 8 4.128 4.917 2.730 1.00 0.00 C ATOM 110 CD1 LEU A 8 3.120 5.792 3.458 1.00 0.00 C ATOM 111 CD2 LEU A 8 5.403 5.696 2.439 1.00 0.00 C ATOM 0 H LEU A 8 5.412 1.779 2.212 1.00 0.00 H new ATOM 0 HA LEU A 8 3.224 1.998 4.090 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.252 3.882 4.598 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.506 3.449 3.452 1.00 0.00 H new ATOM 0 HG LEU A 8 3.690 4.609 1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.910 6.680 2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.197 5.233 3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.529 6.092 4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.161 6.585 1.857 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.870 5.993 3.378 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.092 5.068 1.873 1.00 0.00 H new ATOM 123 N VAL A 9 2.823 2.815 0.932 1.00 0.00 N ATOM 124 CA VAL A 9 1.795 3.057 -0.066 1.00 0.00 C ATOM 125 C VAL A 9 0.945 1.807 -0.217 1.00 0.00 C ATOM 126 O VAL A 9 -0.266 1.881 -0.424 1.00 0.00 O ATOM 127 CB VAL A 9 2.393 3.434 -1.432 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.284 3.775 -2.419 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.365 4.594 -1.286 1.00 0.00 C ATOM 0 H VAL A 9 3.773 2.761 0.564 1.00 0.00 H new ATOM 0 HA VAL A 9 1.189 3.897 0.273 1.00 0.00 H new ATOM 0 HB VAL A 9 2.944 2.578 -1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.722 4.040 -3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.630 2.912 -2.543 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.706 4.617 -2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.778 4.847 -2.262 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.841 5.459 -0.878 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.173 4.309 -0.613 1.00 0.00 H new ATOM 139 N GLY A 10 1.594 0.652 -0.079 1.00 0.00 N ATOM 140 CA GLY A 10 0.892 -0.609 -0.171 1.00 0.00 C ATOM 141 C GLY A 10 -0.174 -0.721 0.897 1.00 0.00 C ATOM 142 O GLY A 10 -1.169 -1.425 0.724 1.00 0.00 O ATOM 0 H GLY A 10 2.596 0.572 0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.435 -0.703 -1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.601 -1.431 -0.069 1.00 0.00 H new ATOM 146 N SER A 11 0.033 -0.009 2.004 1.00 0.00 N ATOM 147 CA SER A 11 -0.920 -0.017 3.104 1.00 0.00 C ATOM 148 C SER A 11 -2.194 0.711 2.695 1.00 0.00 C ATOM 149 O SER A 11 -3.297 0.189 2.851 1.00 0.00 O ATOM 150 CB SER A 11 -0.315 0.637 4.348 1.00 0.00 C ATOM 151 OG SER A 11 0.509 -0.274 5.054 1.00 0.00 O ATOM 0 H SER A 11 0.852 0.579 2.159 1.00 0.00 H new ATOM 0 HA SER A 11 -1.163 -1.052 3.344 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.269 1.510 4.056 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.113 0.991 5.001 1.00 0.00 H new ATOM 0 HG SER A 11 1.347 -0.405 4.563 1.00 0.00 H new ATOM 157 N ALA A 12 -2.029 1.909 2.142 1.00 0.00 N ATOM 158 CA ALA A 12 -3.165 2.694 1.680 1.00 0.00 C ATOM 159 C ALA A 12 -3.784 2.032 0.460 1.00 0.00 C ATOM 160 O ALA A 12 -4.949 2.250 0.128 1.00 0.00 O ATOM 161 CB ALA A 12 -2.740 4.120 1.363 1.00 0.00 C ATOM 0 H ALA A 12 -1.122 2.355 2.004 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.911 2.737 2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.604 4.689 1.020 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.332 4.586 2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.980 4.108 0.582 1.00 0.00 H new ATOM 167 N LEU A 13 -2.976 1.211 -0.185 1.00 0.00 N ATOM 168 CA LEU A 13 -3.381 0.472 -1.366 1.00 0.00 C ATOM 169 C LEU A 13 -4.316 -0.672 -0.995 1.00 0.00 C ATOM 170 O LEU A 13 -5.171 -1.069 -1.785 1.00 0.00 O ATOM 171 CB LEU A 13 -2.144 -0.062 -2.071 1.00 0.00 C ATOM 172 CG LEU A 13 -1.567 0.856 -3.151 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.094 0.552 -3.379 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.353 0.715 -4.448 1.00 0.00 C ATOM 0 H LEU A 13 -2.012 1.037 0.099 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.921 1.141 -2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.372 -0.250 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.389 -1.022 -2.525 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.654 1.887 -2.809 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.299 1.214 -4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.457 0.707 -2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.018 -0.484 -3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.928 1.375 -5.204 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.300 -0.317 -4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.394 0.986 -4.274 1.00 0.00 H new ATOM 186 N GLY A 14 -4.160 -1.183 0.221 1.00 0.00 N ATOM 187 CA GLY A 14 -5.011 -2.258 0.684 1.00 0.00 C ATOM 188 C GLY A 14 -6.286 -1.714 1.279 1.00 0.00 C ATOM 189 O GLY A 14 -7.306 -2.401 1.336 1.00 0.00 O ATOM 0 H GLY A 14 -3.459 -0.871 0.893 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.247 -2.924 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.481 -2.852 1.429 1.00 0.00 H new ATOM 193 N GLY A 15 -6.223 -0.458 1.710 1.00 0.00 N ATOM 194 CA GLY A 15 -7.374 0.189 2.287 1.00 0.00 C ATOM 195 C GLY A 15 -8.417 0.520 1.241 1.00 0.00 C ATOM 196 O GLY A 15 -9.612 0.338 1.467 1.00 0.00 O ATOM 0 H GLY A 15 -5.385 0.122 1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.813 -0.459 3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.062 1.104 2.791 1.00 0.00 H new ATOM 200 N LEU A 16 -7.961 0.986 0.081 1.00 0.00 N ATOM 201 CA LEU A 16 -8.857 1.319 -1.015 1.00 0.00 C ATOM 202 C LEU A 16 -9.316 0.045 -1.710 1.00 0.00 C ATOM 203 O LEU A 16 -10.353 0.015 -2.373 1.00 0.00 O ATOM 204 CB LEU A 16 -8.151 2.235 -2.018 1.00 0.00 C ATOM 205 CG LEU A 16 -8.396 3.734 -1.813 1.00 0.00 C ATOM 206 CD1 LEU A 16 -7.077 4.477 -1.661 1.00 0.00 C ATOM 207 CD2 LEU A 16 -9.202 4.307 -2.970 1.00 0.00 C ATOM 0 H LEU A 16 -6.973 1.141 -0.121 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.725 1.842 -0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.079 2.047 -1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.473 1.964 -3.023 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.970 3.865 -0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.272 5.540 -1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.537 4.087 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.475 4.338 -2.559 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.366 5.372 -2.807 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.655 4.163 -3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.163 3.797 -3.031 1.00 0.00 H new ATOM 219 N LEU A 17 -8.522 -1.005 -1.540 1.00 0.00 N ATOM 220 CA LEU A 17 -8.802 -2.295 -2.127 1.00 0.00 C ATOM 221 C LEU A 17 -9.897 -3.012 -1.362 1.00 0.00 C ATOM 222 O LEU A 17 -10.550 -3.915 -1.883 1.00 0.00 O ATOM 223 CB LEU A 17 -7.541 -3.155 -2.156 1.00 0.00 C ATOM 224 CG LEU A 17 -6.590 -2.876 -3.321 1.00 0.00 C ATOM 225 CD1 LEU A 17 -5.226 -3.495 -3.056 1.00 0.00 C ATOM 226 CD2 LEU A 17 -7.172 -3.405 -4.622 1.00 0.00 C ATOM 0 H LEU A 17 -7.665 -0.978 -0.988 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.143 -2.131 -3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.999 -3.008 -1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.836 -4.204 -2.192 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.466 -1.797 -3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.563 -3.286 -3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.804 -3.070 -2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.333 -4.573 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.482 -3.198 -5.440 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.326 -4.481 -4.541 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.126 -2.916 -4.819 1.00 0.00 H new ATOM 238 N LYS A 18 -10.075 -2.622 -0.109 1.00 0.00 N ATOM 239 CA LYS A 18 -11.064 -3.244 0.737 1.00 0.00 C ATOM 240 C LYS A 18 -12.462 -3.106 0.137 1.00 0.00 C ATOM 241 O LYS A 18 -13.198 -4.086 0.025 1.00 0.00 O ATOM 242 CB LYS A 18 -10.975 -2.666 2.165 1.00 0.00 C ATOM 243 CG LYS A 18 -12.175 -1.841 2.617 1.00 0.00 C ATOM 244 CD LYS A 18 -11.757 -0.484 3.160 1.00 0.00 C ATOM 245 CE LYS A 18 -12.178 0.634 2.222 1.00 0.00 C ATOM 246 NZ LYS A 18 -13.482 1.233 2.619 1.00 0.00 N ATOM 0 H LYS A 18 -9.543 -1.876 0.339 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.859 -4.313 0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.840 -3.491 2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.083 -2.043 2.231 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.857 -1.702 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.722 -2.387 3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.205 -0.328 4.141 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.676 -0.461 3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.411 1.408 2.213 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.251 0.247 1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.741 1.980 1.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.217 0.497 2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.401 1.641 3.572 1.00 0.00 H new ATOM 260 N LYS A 19 -12.822 -1.886 -0.252 1.00 0.00 N ATOM 261 CA LYS A 19 -14.129 -1.629 -0.840 1.00 0.00 C ATOM 262 C LYS A 19 -14.082 -1.721 -2.364 1.00 0.00 C ATOM 263 O LYS A 19 -15.117 -1.703 -3.031 1.00 0.00 O ATOM 264 CB LYS A 19 -14.651 -0.262 -0.376 1.00 0.00 C ATOM 265 CG LYS A 19 -14.491 0.859 -1.390 1.00 0.00 C ATOM 266 CD LYS A 19 -13.055 0.995 -1.863 1.00 0.00 C ATOM 267 CE LYS A 19 -12.172 1.626 -0.811 1.00 0.00 C ATOM 268 NZ LYS A 19 -11.618 2.933 -1.259 1.00 0.00 N ATOM 0 H LYS A 19 -12.226 -1.062 -0.170 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.821 -2.398 -0.497 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.707 -0.358 -0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.130 0.018 0.540 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.139 0.669 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.817 1.799 -0.946 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.664 0.011 -2.123 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.027 1.599 -2.770 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.745 1.770 0.105 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.353 0.948 -0.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.221 3.440 -0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.870 2.770 -1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.376 3.503 -1.685 1.00 0.00 H new ATOM 282 N ILE A 20 -12.870 -1.787 -2.909 1.00 0.00 N ATOM 283 CA ILE A 20 -12.679 -1.847 -4.350 1.00 0.00 C ATOM 284 C ILE A 20 -13.554 -2.923 -4.991 1.00 0.00 C ATOM 285 O ILE A 20 -13.861 -2.796 -6.195 1.00 0.00 O ATOM 286 CB ILE A 20 -11.197 -2.095 -4.711 1.00 0.00 C ATOM 287 CG1 ILE A 20 -10.913 -1.630 -6.140 1.00 0.00 C ATOM 288 CG2 ILE A 20 -10.832 -3.565 -4.544 1.00 0.00 C ATOM 289 CD1 ILE A 20 -9.595 -0.902 -6.288 1.00 0.00 C ATOM 290 OXT ILE A 20 -13.924 -3.884 -4.283 1.00 0.00 O ATOM 0 H ILE A 20 -12.004 -1.800 -2.370 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.979 -0.877 -4.747 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.578 -1.515 -4.026 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.917 -2.495 -6.803 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.720 -0.974 -6.467 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.784 -3.712 -4.805 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.994 -3.865 -3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.457 -4.172 -5.199 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.460 -0.602 -7.327 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.595 -0.017 -5.651 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.780 -1.562 -5.992 1.00 0.00 H new TER 302 ILE A 20