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 23:sc= 0.37 USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= -1.12! (180deg=-1.97) USER MOD ----------------------------------------------------------------- ATOM 36 N SER A 4 -11.949 2.257 -0.655 1.00 0.00 N ATOM 37 CA SER A 4 -11.660 2.539 0.745 1.00 0.00 C ATOM 38 C SER A 4 -10.399 1.802 1.158 1.00 0.00 C ATOM 39 O SER A 4 -9.571 2.315 1.910 1.00 0.00 O ATOM 40 CB SER A 4 -12.833 2.117 1.633 1.00 0.00 C ATOM 41 OG SER A 4 -14.073 2.398 1.008 1.00 0.00 O ATOM 0 HA SER A 4 -11.510 3.612 0.867 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.764 1.051 1.849 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.777 2.640 2.588 1.00 0.00 H new ATOM 0 HG SER A 4 -13.946 2.450 0.038 1.00 0.00 H new ATOM 47 N VAL A 5 -10.265 0.592 0.634 1.00 0.00 N ATOM 48 CA VAL A 5 -9.114 -0.251 0.903 1.00 0.00 C ATOM 49 C VAL A 5 -7.908 0.253 0.141 1.00 0.00 C ATOM 50 O VAL A 5 -6.777 0.152 0.609 1.00 0.00 O ATOM 51 CB VAL A 5 -9.369 -1.685 0.454 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.306 -2.620 1.008 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.764 -2.145 0.851 1.00 0.00 C ATOM 0 H VAL A 5 -10.953 0.169 0.011 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.936 -0.221 1.978 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.310 -1.713 -0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.508 -3.638 0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.325 -2.309 0.649 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.322 -2.585 2.097 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.917 -3.171 0.518 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.869 -2.096 1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.507 -1.497 0.385 1.00 0.00 H new ATOM 63 N PHE A 6 -8.165 0.802 -1.048 1.00 0.00 N ATOM 64 CA PHE A 6 -7.106 1.340 -1.897 1.00 0.00 C ATOM 65 C PHE A 6 -6.111 2.145 -1.062 1.00 0.00 C ATOM 66 O PHE A 6 -4.941 2.278 -1.422 1.00 0.00 O ATOM 67 CB PHE A 6 -7.716 2.210 -3.008 1.00 0.00 C ATOM 68 CG PHE A 6 -7.222 3.632 -3.024 1.00 0.00 C ATOM 69 CD1 PHE A 6 -7.631 4.529 -2.051 1.00 0.00 C ATOM 70 CD2 PHE A 6 -6.347 4.065 -4.006 1.00 0.00 C ATOM 71 CE1 PHE A 6 -7.175 5.834 -2.056 1.00 0.00 C ATOM 72 CE2 PHE A 6 -5.888 5.369 -4.017 1.00 0.00 C ATOM 73 CZ PHE A 6 -6.303 6.254 -3.042 1.00 0.00 C ATOM 0 H PHE A 6 -9.101 0.885 -1.444 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.568 0.513 -2.360 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.499 1.752 -3.973 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.800 2.216 -2.895 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.314 4.205 -1.280 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.020 3.377 -4.771 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.500 6.524 -1.291 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.205 5.695 -4.788 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.946 7.273 -3.050 1.00 0.00 H new ATOM 83 N GLY A 7 -6.589 2.665 0.064 1.00 0.00 N ATOM 84 CA GLY A 7 -5.735 3.435 0.947 1.00 0.00 C ATOM 85 C GLY A 7 -4.670 2.569 1.583 1.00 0.00 C ATOM 86 O GLY A 7 -3.526 2.993 1.748 1.00 0.00 O ATOM 0 H GLY A 7 -7.554 2.566 0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.263 4.241 0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.340 3.900 1.725 1.00 0.00 H new ATOM 90 N ARG A 8 -5.050 1.342 1.926 1.00 0.00 N ATOM 91 CA ARG A 8 -4.128 0.393 2.531 1.00 0.00 C ATOM 92 C ARG A 8 -3.318 -0.316 1.451 1.00 0.00 C ATOM 93 O ARG A 8 -2.106 -0.486 1.582 1.00 0.00 O ATOM 94 CB ARG A 8 -4.891 -0.634 3.370 1.00 0.00 C ATOM 95 CG ARG A 8 -5.582 -0.037 4.585 1.00 0.00 C ATOM 96 CD ARG A 8 -6.990 0.432 4.253 1.00 0.00 C ATOM 97 NE ARG A 8 -7.204 1.827 4.627 1.00 0.00 N ATOM 98 CZ ARG A 8 -7.570 2.223 5.846 1.00 0.00 C ATOM 99 NH1 ARG A 8 -7.755 1.334 6.815 1.00 0.00 N ATOM 100 NH2 ARG A 8 -7.748 3.513 6.098 1.00 0.00 N ATOM 0 H ARG A 8 -5.995 0.983 1.793 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.447 0.941 3.183 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.637 -1.122 2.742 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.198 -1.407 3.701 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.623 -0.779 5.382 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.997 0.802 4.961 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.170 0.311 3.185 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.713 -0.197 4.771 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.065 2.542 3.912 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.617 0.341 6.629 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.035 1.645 7.745 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.605 4.201 5.359 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.028 3.817 7.031 1.00 0.00 H new ATOM 114 N LEU A 9 -3.995 -0.724 0.378 1.00 0.00 N ATOM 115 CA LEU A 9 -3.328 -1.408 -0.726 1.00 0.00 C ATOM 116 C LEU A 9 -2.166 -0.572 -1.260 1.00 0.00 C ATOM 117 O LEU A 9 -1.020 -1.013 -1.260 1.00 0.00 O ATOM 118 CB LEU A 9 -4.325 -1.702 -1.850 1.00 0.00 C ATOM 119 CG LEU A 9 -4.913 -3.116 -1.843 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.220 -3.145 -1.067 1.00 0.00 C ATOM 121 CD2 LEU A 9 -5.124 -3.614 -3.265 1.00 0.00 C ATOM 0 H LEU A 9 -4.999 -0.593 0.251 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.930 -2.351 -0.351 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.143 -0.985 -1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.830 -1.536 -2.807 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.205 -3.781 -1.349 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.624 -4.157 -1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.040 -2.832 -0.039 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.935 -2.467 -1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.542 -4.620 -3.240 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.812 -2.948 -3.785 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.169 -3.631 -3.790 1.00 0.00 H new ATOM 133 N ALA A 10 -2.468 0.646 -1.704 1.00 0.00 N ATOM 134 CA ALA A 10 -1.449 1.553 -2.236 1.00 0.00 C ATOM 135 C ALA A 10 -0.239 1.651 -1.307 1.00 0.00 C ATOM 136 O ALA A 10 0.854 2.027 -1.732 1.00 0.00 O ATOM 137 CB ALA A 10 -2.048 2.933 -2.460 1.00 0.00 C ATOM 0 H ALA A 10 -3.413 1.030 -1.707 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.105 1.147 -3.187 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.284 3.602 -2.856 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.871 2.861 -3.171 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.419 3.326 -1.514 1.00 0.00 H new ATOM 143 N ARG A 11 -0.445 1.320 -0.038 1.00 0.00 N ATOM 144 CA ARG A 11 0.609 1.376 0.957 1.00 0.00 C ATOM 145 C ARG A 11 1.377 0.057 1.020 1.00 0.00 C ATOM 146 O ARG A 11 2.607 0.058 1.072 1.00 0.00 O ATOM 147 CB ARG A 11 0.000 1.730 2.322 1.00 0.00 C ATOM 148 CG ARG A 11 0.846 1.337 3.526 1.00 0.00 C ATOM 149 CD ARG A 11 0.040 0.513 4.516 1.00 0.00 C ATOM 150 NE ARG A 11 0.286 -0.919 4.367 1.00 0.00 N ATOM 151 CZ ARG A 11 -0.059 -1.828 5.276 1.00 0.00 C ATOM 152 NH1 ARG A 11 -0.662 -1.459 6.399 1.00 0.00 N ATOM 153 NH2 ARG A 11 0.199 -3.111 5.061 1.00 0.00 N ATOM 0 H ARG A 11 -1.345 1.007 0.325 1.00 0.00 H new ATOM 0 HA ARG A 11 1.324 2.150 0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.177 2.805 2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.972 1.244 2.406 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.713 0.766 3.194 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.224 2.234 4.017 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.291 0.820 5.531 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.022 0.715 4.375 1.00 0.00 H new ATOM 0 HE ARG A 11 0.749 -1.241 3.517 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.864 -0.474 6.570 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.924 -2.161 7.092 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.662 -3.401 4.199 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.065 -3.808 5.757 1.00 0.00 H new ATOM 167 N ILE A 12 0.660 -1.069 1.021 1.00 0.00 N ATOM 168 CA ILE A 12 1.324 -2.368 1.088 1.00 0.00 C ATOM 169 C ILE A 12 2.342 -2.515 -0.029 1.00 0.00 C ATOM 170 O ILE A 12 3.461 -2.972 0.202 1.00 0.00 O ATOM 171 CB ILE A 12 0.346 -3.558 1.052 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.266 -3.747 -0.340 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.745 -3.384 2.099 1.00 0.00 C ATOM 174 CD1 ILE A 12 0.424 -4.814 -1.163 1.00 0.00 C ATOM 0 H ILE A 12 -0.358 -1.107 0.977 1.00 0.00 H new ATOM 0 HA ILE A 12 1.827 -2.392 2.055 1.00 0.00 H new ATOM 0 HB ILE A 12 0.914 -4.459 1.285 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.319 -4.006 -0.233 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.224 -2.800 -0.878 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.426 -4.234 2.059 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.293 -3.327 3.089 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.298 -2.466 1.899 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.061 -4.894 -2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.472 -4.546 -1.301 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.359 -5.771 -0.646 1.00 0.00 H new ATOM 186 N LEU A 13 1.973 -2.091 -1.233 1.00 0.00 N ATOM 187 CA LEU A 13 2.901 -2.151 -2.354 1.00 0.00 C ATOM 188 C LEU A 13 4.137 -1.357 -1.983 1.00 0.00 C ATOM 189 O LEU A 13 5.258 -1.725 -2.329 1.00 0.00 O ATOM 190 CB LEU A 13 2.286 -1.601 -3.646 1.00 0.00 C ATOM 191 CG LEU A 13 1.162 -0.583 -3.459 1.00 0.00 C ATOM 192 CD1 LEU A 13 1.400 0.648 -4.320 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.180 -1.219 -3.795 1.00 0.00 C ATOM 0 H LEU A 13 1.054 -1.708 -1.455 1.00 0.00 H new ATOM 0 HA LEU A 13 3.152 -3.194 -2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.077 -1.138 -4.236 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.901 -2.438 -4.229 1.00 0.00 H new ATOM 0 HG LEU A 13 1.150 -0.268 -2.416 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.587 1.359 -4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.345 1.112 -4.038 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.438 0.356 -5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.975 -0.485 -3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.173 -1.558 -4.831 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.355 -2.070 -3.136 1.00 0.00 H new ATOM 205 N GLY A 14 3.922 -0.280 -1.228 1.00 0.00 N ATOM 206 CA GLY A 14 5.036 0.521 -0.773 1.00 0.00 C ATOM 207 C GLY A 14 5.947 -0.291 0.127 1.00 0.00 C ATOM 208 O GLY A 14 7.115 0.036 0.295 1.00 0.00 O ATOM 0 H GLY A 14 3.003 0.046 -0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.599 0.891 -1.630 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.667 1.393 -0.234 1.00 0.00 H new ATOM 212 N ARG A 15 5.393 -1.369 0.686 1.00 0.00 N ATOM 213 CA ARG A 15 6.128 -2.282 1.565 1.00 0.00 C ATOM 214 C ARG A 15 6.566 -3.519 0.787 1.00 0.00 C ATOM 215 O ARG A 15 6.737 -4.598 1.353 1.00 0.00 O ATOM 216 CB ARG A 15 5.264 -2.693 2.757 1.00 0.00 C ATOM 217 CG ARG A 15 5.111 -1.600 3.800 1.00 0.00 C ATOM 218 CD ARG A 15 4.021 -0.618 3.411 1.00 0.00 C ATOM 219 NE ARG A 15 3.358 -0.047 4.582 1.00 0.00 N ATOM 220 CZ ARG A 15 3.835 0.984 5.277 1.00 0.00 C ATOM 221 NH1 ARG A 15 4.984 1.552 4.933 1.00 0.00 N ATOM 222 NH2 ARG A 15 3.162 1.448 6.321 1.00 0.00 N ATOM 0 H ARG A 15 4.419 -1.634 0.541 1.00 0.00 H new ATOM 0 HA ARG A 15 7.012 -1.765 1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.276 -2.982 2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.702 -3.574 3.227 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.874 -2.046 4.766 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.056 -1.070 3.917 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.452 0.184 2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.284 -1.123 2.787 1.00 0.00 H new ATOM 0 HE ARG A 15 2.477 -0.463 4.885 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.508 1.199 4.132 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.344 2.341 5.470 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.279 1.015 6.592 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.527 2.238 6.853 1.00 0.00 H new ATOM 236 N VAL A 16 6.741 -3.346 -0.515 1.00 0.00 N ATOM 237 CA VAL A 16 7.157 -4.430 -1.396 1.00 0.00 C ATOM 238 C VAL A 16 8.552 -4.125 -1.859 1.00 0.00 C ATOM 239 O VAL A 16 9.476 -4.925 -1.705 1.00 0.00 O ATOM 240 CB VAL A 16 6.186 -4.624 -2.595 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.620 -3.842 -3.832 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.049 -6.103 -2.925 1.00 0.00 C ATOM 0 H VAL A 16 6.600 -2.454 -0.990 1.00 0.00 H new ATOM 0 HA VAL A 16 7.135 -5.374 -0.851 1.00 0.00 H new ATOM 0 HB VAL A 16 5.217 -4.228 -2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.908 -4.013 -4.639 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.653 -2.778 -3.597 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.609 -4.176 -4.145 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.367 -6.226 -3.766 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.026 -6.509 -3.188 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.656 -6.634 -2.058 1.00 0.00 H new ATOM 252 N ILE A 17 8.707 -2.899 -2.324 1.00 0.00 N ATOM 253 CA ILE A 17 9.990 -2.399 -2.692 1.00 0.00 C ATOM 254 C ILE A 17 9.955 -0.910 -2.454 1.00 0.00 C ATOM 255 O ILE A 17 9.755 -0.108 -3.366 1.00 0.00 O ATOM 256 CB ILE A 17 10.331 -2.692 -4.170 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.425 -4.202 -4.406 1.00 0.00 C ATOM 258 CG2 ILE A 17 11.634 -2.011 -4.565 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.566 -4.860 -3.661 1.00 0.00 C ATOM 0 H ILE A 17 7.942 -2.236 -2.451 1.00 0.00 H new ATOM 0 HA ILE A 17 10.761 -2.889 -2.098 1.00 0.00 H new ATOM 0 HB ILE A 17 9.532 -2.291 -4.793 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.487 -4.668 -4.103 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.543 -4.388 -5.473 1.00 0.00 H new ATOM 0 HG21 ILE A 17 11.857 -2.230 -5.609 1.00 0.00 H new ATOM 0 HG22 ILE A 17 11.536 -0.934 -4.433 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.443 -2.382 -3.936 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.572 -5.929 -3.875 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.511 -4.421 -3.981 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.438 -4.705 -2.590 1.00 0.00 H new ATOM 271 N PRO A 18 10.184 -0.541 -1.197 1.00 0.00 N ATOM 272 CA PRO A 18 10.231 0.803 -0.731 1.00 0.00 C ATOM 273 C PRO A 18 11.657 1.320 -0.788 1.00 0.00 C ATOM 274 O PRO A 18 12.575 0.619 -1.212 1.00 0.00 O ATOM 275 CB PRO A 18 9.730 0.711 0.723 1.00 0.00 C ATOM 276 CG PRO A 18 9.622 -0.753 1.009 1.00 0.00 C ATOM 277 CD PRO A 18 10.409 -1.419 -0.074 1.00 0.00 C ATOM 0 HA PRO A 18 9.630 1.488 -1.329 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.424 1.196 1.410 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.766 1.207 0.840 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.024 -0.993 1.993 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.583 -1.081 1.000 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.467 -1.494 0.179 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.055 -2.431 -0.271 1.00 0.00 H new ATOM 285 N LYS A 19 11.821 2.538 -0.361 1.00 0.00 N ATOM 286 CA LYS A 19 13.126 3.191 -0.345 1.00 0.00 C ATOM 287 C LYS A 19 14.043 2.556 0.697 1.00 0.00 C ATOM 288 O LYS A 19 15.265 2.559 0.546 1.00 0.00 O ATOM 289 CB LYS A 19 12.967 4.687 -0.063 1.00 0.00 C ATOM 290 CG LYS A 19 12.438 4.995 1.330 1.00 0.00 C ATOM 291 CD LYS A 19 13.333 5.981 2.067 1.00 0.00 C ATOM 292 CE LYS A 19 14.137 5.299 3.162 1.00 0.00 C ATOM 293 NZ LYS A 19 15.562 5.115 2.773 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.060 3.120 -0.010 1.00 0.00 H new ATOM 0 HA LYS A 19 13.582 3.060 -1.327 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.932 5.176 -0.192 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.291 5.117 -0.802 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.431 5.404 1.254 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.364 4.071 1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.012 6.456 1.359 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.722 6.772 2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.084 5.893 4.075 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.694 4.329 3.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.163 5.175 3.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.683 4.183 2.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.837 5.858 2.100 1.00 0.00 H new ATOM 307 N VAL A 20 13.445 2.010 1.751 1.00 0.00 N ATOM 308 CA VAL A 20 14.207 1.369 2.817 1.00 0.00 C ATOM 309 C VAL A 20 15.206 2.337 3.443 1.00 0.00 C ATOM 310 O VAL A 20 16.273 2.562 2.834 1.00 0.00 O ATOM 311 CB VAL A 20 14.964 0.131 2.301 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.566 -0.650 3.459 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.040 -0.752 1.475 1.00 0.00 C ATOM 314 OXT VAL A 20 14.913 2.863 4.538 1.00 0.00 O ATOM 0 H VAL A 20 12.435 1.999 1.890 1.00 0.00 H new ATOM 0 HA VAL A 20 13.487 1.057 3.573 1.00 0.00 H new ATOM 0 HB VAL A 20 15.779 0.467 1.659 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.097 -1.521 3.074 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.262 -0.013 4.005 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.771 -0.977 4.130 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.591 -1.622 1.118 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.203 -1.080 2.092 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.663 -0.187 0.623 1.00 0.00 H new