USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 155 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 4 SER OG : rot 18:sc= 0.666 USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= -1.1 (180deg=-1.36) USER MOD ----------------------------------------------------------------- ATOM 36 N SER A 4 -12.132 2.183 -0.979 1.00 0.00 N ATOM 37 CA SER A 4 -11.902 2.657 0.380 1.00 0.00 C ATOM 38 C SER A 4 -10.643 2.013 0.931 1.00 0.00 C ATOM 39 O SER A 4 -9.853 2.641 1.636 1.00 0.00 O ATOM 40 CB SER A 4 -13.098 2.327 1.276 1.00 0.00 C ATOM 41 OG SER A 4 -14.269 2.113 0.507 1.00 0.00 O ATOM 0 HA SER A 4 -11.779 3.740 0.362 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.879 1.437 1.866 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.265 3.143 1.979 1.00 0.00 H new ATOM 0 HG SER A 4 -14.021 1.941 -0.425 1.00 0.00 H new ATOM 47 N VAL A 5 -10.471 0.746 0.579 1.00 0.00 N ATOM 48 CA VAL A 5 -9.317 -0.029 0.997 1.00 0.00 C ATOM 49 C VAL A 5 -8.091 0.392 0.215 1.00 0.00 C ATOM 50 O VAL A 5 -6.969 0.315 0.711 1.00 0.00 O ATOM 51 CB VAL A 5 -9.532 -1.515 0.734 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.500 -2.350 1.478 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.947 -1.942 1.097 1.00 0.00 C ATOM 0 H VAL A 5 -11.129 0.229 -0.004 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.179 0.149 2.064 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.401 -1.688 -0.334 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.673 -3.407 1.276 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.500 -2.075 1.143 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.587 -2.167 2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.068 -3.007 0.898 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.126 -1.748 2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.662 -1.377 0.499 1.00 0.00 H new ATOM 63 N PHE A 6 -8.319 0.838 -1.021 1.00 0.00 N ATOM 64 CA PHE A 6 -7.240 1.284 -1.897 1.00 0.00 C ATOM 65 C PHE A 6 -6.241 2.138 -1.118 1.00 0.00 C ATOM 66 O PHE A 6 -5.064 2.218 -1.472 1.00 0.00 O ATOM 67 CB PHE A 6 -7.824 2.059 -3.090 1.00 0.00 C ATOM 68 CG PHE A 6 -7.249 3.436 -3.286 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.222 3.650 -4.191 1.00 0.00 C ATOM 70 CD2 PHE A 6 -7.738 4.513 -2.566 1.00 0.00 C ATOM 71 CE1 PHE A 6 -5.693 4.913 -4.374 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.213 5.779 -2.743 1.00 0.00 C ATOM 73 CZ PHE A 6 -6.189 5.979 -3.649 1.00 0.00 C ATOM 0 H PHE A 6 -9.248 0.899 -1.438 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.706 0.415 -2.281 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.660 1.479 -3.998 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.902 2.146 -2.957 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.830 2.820 -4.760 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.539 4.362 -1.858 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.893 5.067 -5.083 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.602 6.611 -2.174 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.777 6.967 -3.790 1.00 0.00 H new ATOM 83 N GLY A 7 -6.723 2.755 -0.044 1.00 0.00 N ATOM 84 CA GLY A 7 -5.865 3.576 0.789 1.00 0.00 C ATOM 85 C GLY A 7 -4.866 2.732 1.554 1.00 0.00 C ATOM 86 O GLY A 7 -3.697 3.095 1.678 1.00 0.00 O ATOM 0 H GLY A 7 -7.694 2.701 0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.334 4.297 0.168 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.474 4.147 1.490 1.00 0.00 H new ATOM 90 N ARG A 8 -5.335 1.593 2.054 1.00 0.00 N ATOM 91 CA ARG A 8 -4.489 0.671 2.799 1.00 0.00 C ATOM 92 C ARG A 8 -3.523 -0.041 1.859 1.00 0.00 C ATOM 93 O ARG A 8 -2.311 -0.017 2.066 1.00 0.00 O ATOM 94 CB ARG A 8 -5.346 -0.356 3.539 1.00 0.00 C ATOM 95 CG ARG A 8 -5.786 0.102 4.918 1.00 0.00 C ATOM 96 CD ARG A 8 -6.809 1.222 4.830 1.00 0.00 C ATOM 97 NE ARG A 8 -6.942 1.942 6.093 1.00 0.00 N ATOM 98 CZ ARG A 8 -7.656 1.500 7.126 1.00 0.00 C ATOM 99 NH1 ARG A 8 -8.298 0.341 7.052 1.00 0.00 N ATOM 100 NH2 ARG A 8 -7.729 2.219 8.237 1.00 0.00 N ATOM 0 H ARG A 8 -6.303 1.286 1.955 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.915 1.243 3.528 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.229 -0.579 2.940 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.783 -1.285 3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.212 -0.740 5.464 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.919 0.443 5.484 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.517 1.919 4.044 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.776 0.808 4.545 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.460 2.836 6.190 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.246 -0.217 6.200 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.843 0.008 7.847 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.238 3.111 8.300 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.276 1.880 9.029 1.00 0.00 H new ATOM 114 N LEU A 9 -4.065 -0.671 0.818 1.00 0.00 N ATOM 115 CA LEU A 9 -3.236 -1.380 -0.153 1.00 0.00 C ATOM 116 C LEU A 9 -2.151 -0.462 -0.709 1.00 0.00 C ATOM 117 O LEU A 9 -1.033 -0.895 -0.984 1.00 0.00 O ATOM 118 CB LEU A 9 -4.097 -1.917 -1.297 1.00 0.00 C ATOM 119 CG LEU A 9 -4.947 -3.140 -0.947 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.409 -2.749 -0.794 1.00 0.00 C ATOM 121 CD2 LEU A 9 -4.792 -4.220 -2.007 1.00 0.00 C ATOM 0 H LEU A 9 -5.066 -0.705 0.627 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.758 -2.217 0.356 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.757 -1.120 -1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.446 -2.173 -2.133 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.597 -3.540 0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.998 -3.632 -0.545 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.507 -2.011 0.002 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.772 -2.323 -1.730 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.404 -5.082 -1.741 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.114 -3.831 -2.973 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.747 -4.522 -2.068 1.00 0.00 H new ATOM 133 N ALA A 10 -2.495 0.811 -0.862 1.00 0.00 N ATOM 134 CA ALA A 10 -1.569 1.816 -1.381 1.00 0.00 C ATOM 135 C ALA A 10 -0.203 1.752 -0.696 1.00 0.00 C ATOM 136 O ALA A 10 0.793 2.231 -1.237 1.00 0.00 O ATOM 137 CB ALA A 10 -2.171 3.204 -1.222 1.00 0.00 C ATOM 0 H ALA A 10 -3.419 1.177 -0.632 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.410 1.603 -2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.476 3.949 -1.611 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.109 3.259 -1.775 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.360 3.400 -0.167 1.00 0.00 H new ATOM 143 N ARG A 11 -0.163 1.171 0.500 1.00 0.00 N ATOM 144 CA ARG A 11 1.071 1.056 1.256 1.00 0.00 C ATOM 145 C ARG A 11 1.817 -0.228 0.914 1.00 0.00 C ATOM 146 O ARG A 11 3.036 -0.215 0.781 1.00 0.00 O ATOM 147 CB ARG A 11 0.789 1.130 2.763 1.00 0.00 C ATOM 148 CG ARG A 11 0.255 -0.163 3.364 1.00 0.00 C ATOM 149 CD ARG A 11 -0.699 0.108 4.517 1.00 0.00 C ATOM 150 NE ARG A 11 -0.196 1.146 5.414 1.00 0.00 N ATOM 151 CZ ARG A 11 -0.874 1.613 6.460 1.00 0.00 C ATOM 152 NH1 ARG A 11 -2.070 1.121 6.755 1.00 0.00 N ATOM 153 NH2 ARG A 11 -0.353 2.571 7.215 1.00 0.00 N ATOM 0 H ARG A 11 -0.979 0.772 0.965 1.00 0.00 H new ATOM 0 HA ARG A 11 1.709 1.895 0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.708 1.405 3.280 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.069 1.927 2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.259 -0.738 2.594 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.087 -0.773 3.715 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.669 0.410 4.121 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.857 -0.812 5.080 1.00 0.00 H new ATOM 0 HE ARG A 11 0.728 1.535 5.228 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.474 0.382 6.179 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.586 1.482 7.557 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.568 2.950 6.994 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.873 2.928 8.016 1.00 0.00 H new ATOM 167 N ILE A 12 1.095 -1.342 0.773 1.00 0.00 N ATOM 168 CA ILE A 12 1.744 -2.610 0.452 1.00 0.00 C ATOM 169 C ILE A 12 2.587 -2.482 -0.805 1.00 0.00 C ATOM 170 O ILE A 12 3.661 -3.075 -0.908 1.00 0.00 O ATOM 171 CB ILE A 12 0.750 -3.770 0.280 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.268 -3.470 -0.823 1.00 0.00 C ATOM 173 CG2 ILE A 12 0.044 -4.067 1.594 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.711 -4.702 -1.581 1.00 0.00 C ATOM 0 H ILE A 12 0.081 -1.391 0.874 1.00 0.00 H new ATOM 0 HA ILE A 12 2.380 -2.845 1.306 1.00 0.00 H new ATOM 0 HB ILE A 12 1.315 -4.653 -0.019 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.141 -2.991 -0.381 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.166 -2.757 -1.524 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.656 -4.891 1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.781 -4.342 2.349 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.500 -3.181 1.923 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.432 -4.418 -2.348 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.154 -5.170 -2.052 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.174 -5.407 -0.891 1.00 0.00 H new ATOM 186 N LEU A 13 2.118 -1.670 -1.745 1.00 0.00 N ATOM 187 CA LEU A 13 2.872 -1.438 -2.971 1.00 0.00 C ATOM 188 C LEU A 13 4.159 -0.725 -2.605 1.00 0.00 C ATOM 189 O LEU A 13 5.178 -0.856 -3.281 1.00 0.00 O ATOM 190 CB LEU A 13 2.081 -0.615 -3.997 1.00 0.00 C ATOM 191 CG LEU A 13 0.934 0.222 -3.435 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.860 1.570 -4.139 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.381 -0.533 -3.577 1.00 0.00 C ATOM 0 H LEU A 13 1.232 -1.168 -1.684 1.00 0.00 H new ATOM 0 HA LEU A 13 3.080 -2.399 -3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.773 0.051 -4.512 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.676 -1.295 -4.746 1.00 0.00 H new ATOM 0 HG LEU A 13 1.119 0.404 -2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.037 2.152 -3.725 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.796 2.109 -3.992 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.695 1.415 -5.205 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.193 0.072 -3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.571 -0.739 -4.631 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.322 -1.473 -3.029 1.00 0.00 H new ATOM 205 N GLY A 14 4.103 0.012 -1.498 1.00 0.00 N ATOM 206 CA GLY A 14 5.272 0.711 -1.017 1.00 0.00 C ATOM 207 C GLY A 14 6.034 -0.116 0.008 1.00 0.00 C ATOM 208 O GLY A 14 7.206 0.132 0.258 1.00 0.00 O ATOM 0 H GLY A 14 3.266 0.135 -0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.927 0.946 -1.856 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.972 1.659 -0.571 1.00 0.00 H new ATOM 212 N ARG A 15 5.354 -1.106 0.594 1.00 0.00 N ATOM 213 CA ARG A 15 5.957 -1.995 1.596 1.00 0.00 C ATOM 214 C ARG A 15 6.360 -3.324 0.963 1.00 0.00 C ATOM 215 O ARG A 15 6.431 -4.349 1.639 1.00 0.00 O ATOM 216 CB ARG A 15 4.984 -2.248 2.752 1.00 0.00 C ATOM 217 CG ARG A 15 4.911 -1.106 3.752 1.00 0.00 C ATOM 218 CD ARG A 15 4.002 0.004 3.255 1.00 0.00 C ATOM 219 NE ARG A 15 3.794 1.038 4.267 1.00 0.00 N ATOM 220 CZ ARG A 15 3.083 0.858 5.380 1.00 0.00 C ATOM 221 NH1 ARG A 15 2.506 -0.312 5.628 1.00 0.00 N ATOM 222 NH2 ARG A 15 2.949 1.852 6.247 1.00 0.00 N ATOM 0 H ARG A 15 4.377 -1.314 0.390 1.00 0.00 H new ATOM 0 HA ARG A 15 6.848 -1.504 1.986 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.989 -2.426 2.345 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.283 -3.157 3.274 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.544 -1.479 4.708 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.911 -0.709 3.928 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.435 0.454 2.361 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.040 -0.418 2.965 1.00 0.00 H new ATOM 0 HE ARG A 15 4.219 1.952 4.112 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.605 -1.080 4.965 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.963 -0.442 6.482 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.390 2.753 6.062 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.405 1.716 7.099 1.00 0.00 H new ATOM 236 N VAL A 16 6.627 -3.292 -0.333 1.00 0.00 N ATOM 237 CA VAL A 16 7.031 -4.485 -1.072 1.00 0.00 C ATOM 238 C VAL A 16 8.459 -4.303 -1.484 1.00 0.00 C ATOM 239 O VAL A 16 9.327 -5.129 -1.204 1.00 0.00 O ATOM 240 CB VAL A 16 6.145 -4.753 -2.309 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.149 -3.561 -3.250 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.601 -6.011 -3.033 1.00 0.00 C ATOM 0 H VAL A 16 6.571 -2.447 -0.902 1.00 0.00 H new ATOM 0 HA VAL A 16 6.913 -5.354 -0.425 1.00 0.00 H new ATOM 0 HB VAL A 16 5.122 -4.907 -1.965 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.518 -3.776 -4.112 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.765 -2.684 -2.728 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.168 -3.366 -3.586 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.964 -6.182 -3.901 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.634 -5.889 -3.359 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.532 -6.864 -2.358 1.00 0.00 H new ATOM 252 N ILE A 17 8.702 -3.144 -2.069 1.00 0.00 N ATOM 253 CA ILE A 17 10.024 -2.755 -2.428 1.00 0.00 C ATOM 254 C ILE A 17 10.067 -1.252 -2.339 1.00 0.00 C ATOM 255 O ILE A 17 9.939 -0.538 -3.333 1.00 0.00 O ATOM 256 CB ILE A 17 10.401 -3.198 -3.859 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.245 -4.713 -4.013 1.00 0.00 C ATOM 258 CG2 ILE A 17 11.824 -2.770 -4.191 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.207 -5.511 -3.159 1.00 0.00 C ATOM 0 H ILE A 17 7.982 -2.460 -2.301 1.00 0.00 H new ATOM 0 HA ILE A 17 10.739 -3.232 -1.758 1.00 0.00 H new ATOM 0 HB ILE A 17 9.722 -2.712 -4.560 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.224 -4.993 -3.754 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.393 -4.981 -5.059 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.074 -3.090 -5.203 1.00 0.00 H new ATOM 0 HG22 ILE A 17 11.903 -1.685 -4.124 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.516 -3.228 -3.484 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.039 -6.576 -3.320 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.232 -5.260 -3.434 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.044 -5.273 -2.108 1.00 0.00 H new ATOM 271 N PRO A 18 10.280 -0.768 -1.119 1.00 0.00 N ATOM 272 CA PRO A 18 10.387 0.614 -0.795 1.00 0.00 C ATOM 273 C PRO A 18 11.841 1.046 -0.864 1.00 0.00 C ATOM 274 O PRO A 18 12.729 0.255 -1.180 1.00 0.00 O ATOM 275 CB PRO A 18 9.850 0.705 0.646 1.00 0.00 C ATOM 276 CG PRO A 18 9.651 -0.713 1.080 1.00 0.00 C ATOM 277 CD PRO A 18 10.425 -1.532 0.097 1.00 0.00 C ATOM 0 HA PRO A 18 9.836 1.261 -1.478 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.555 1.221 1.297 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.915 1.263 0.683 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.014 -0.869 2.096 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.595 -0.983 1.074 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.470 -1.638 0.389 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.019 -2.538 -0.004 1.00 0.00 H new ATOM 285 N LYS A 19 12.062 2.293 -0.564 1.00 0.00 N ATOM 286 CA LYS A 19 13.400 2.872 -0.575 1.00 0.00 C ATOM 287 C LYS A 19 14.241 2.318 0.572 1.00 0.00 C ATOM 288 O LYS A 19 15.462 2.202 0.460 1.00 0.00 O ATOM 289 CB LYS A 19 13.323 4.398 -0.477 1.00 0.00 C ATOM 290 CG LYS A 19 12.720 4.898 0.828 1.00 0.00 C ATOM 291 CD LYS A 19 13.654 5.864 1.546 1.00 0.00 C ATOM 292 CE LYS A 19 14.093 5.323 2.899 1.00 0.00 C ATOM 293 NZ LYS A 19 15.576 5.255 3.015 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.326 2.949 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 19 13.877 2.601 -1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.326 4.811 -0.585 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.730 4.777 -1.310 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.771 5.393 0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.504 4.050 1.478 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.531 6.050 0.926 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.152 6.822 1.683 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.696 5.959 3.690 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.671 4.329 3.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.833 4.743 3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.966 4.756 2.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.966 6.218 3.053 1.00 0.00 H new ATOM 307 N VAL A 20 13.579 1.977 1.673 1.00 0.00 N ATOM 308 CA VAL A 20 14.265 1.435 2.840 1.00 0.00 C ATOM 309 C VAL A 20 15.271 2.434 3.401 1.00 0.00 C ATOM 310 O VAL A 20 16.370 2.554 2.820 1.00 0.00 O ATOM 311 CB VAL A 20 14.997 0.122 2.503 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.516 -0.540 3.769 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.080 -0.819 1.736 1.00 0.00 C ATOM 314 OXT VAL A 20 14.951 3.088 4.415 1.00 0.00 O ATOM 0 H VAL A 20 12.569 2.066 1.781 1.00 0.00 H new ATOM 0 HA VAL A 20 13.500 1.234 3.590 1.00 0.00 H new ATOM 0 HB VAL A 20 15.851 0.356 1.868 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.030 -1.466 3.511 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.210 0.132 4.273 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.680 -0.762 4.432 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.614 -1.741 1.507 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.204 -1.048 2.343 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.764 -0.343 0.808 1.00 0.00 H new