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 12:sc= 0.474 USER MOD Single : A 19 LYS NZ :NH3+ 156:sc= -1.6 (180deg=-2.31) USER MOD ----------------------------------------------------------------- ATOM 36 N SER A 4 -12.126 2.171 -0.875 1.00 0.00 N ATOM 37 CA SER A 4 -11.874 2.587 0.499 1.00 0.00 C ATOM 38 C SER A 4 -10.590 1.946 0.991 1.00 0.00 C ATOM 39 O SER A 4 -9.784 2.565 1.687 1.00 0.00 O ATOM 40 CB SER A 4 -13.042 2.192 1.405 1.00 0.00 C ATOM 41 OG SER A 4 -14.271 2.231 0.702 1.00 0.00 O ATOM 0 HA SER A 4 -11.773 3.672 0.528 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.877 1.189 1.799 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.087 2.867 2.260 1.00 0.00 H new ATOM 0 HG SER A 4 -14.096 2.311 -0.259 1.00 0.00 H new ATOM 47 N VAL A 5 -10.413 0.692 0.600 1.00 0.00 N ATOM 48 CA VAL A 5 -9.239 -0.082 0.959 1.00 0.00 C ATOM 49 C VAL A 5 -8.039 0.379 0.156 1.00 0.00 C ATOM 50 O VAL A 5 -6.906 0.333 0.629 1.00 0.00 O ATOM 51 CB VAL A 5 -9.449 -1.560 0.651 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.399 -2.412 1.346 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.856 -2.006 1.029 1.00 0.00 C ATOM 0 H VAL A 5 -11.083 0.184 0.023 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.070 0.062 2.026 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.336 -1.698 -0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.569 -3.463 1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.407 -2.120 1.002 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.467 -2.265 2.424 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.977 -3.064 0.798 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.014 -1.847 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.586 -1.426 0.464 1.00 0.00 H new ATOM 63 N PHE A 6 -8.305 0.821 -1.074 1.00 0.00 N ATOM 64 CA PHE A 6 -7.257 1.302 -1.971 1.00 0.00 C ATOM 65 C PHE A 6 -6.257 2.172 -1.211 1.00 0.00 C ATOM 66 O PHE A 6 -5.092 2.280 -1.592 1.00 0.00 O ATOM 67 CB PHE A 6 -7.886 2.086 -3.133 1.00 0.00 C ATOM 68 CG PHE A 6 -7.374 3.495 -3.276 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.425 3.807 -4.235 1.00 0.00 C ATOM 70 CD2 PHE A 6 -7.838 4.501 -2.443 1.00 0.00 C ATOM 71 CE1 PHE A 6 -5.946 5.097 -4.362 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.364 5.794 -2.566 1.00 0.00 C ATOM 73 CZ PHE A 6 -6.417 6.092 -3.526 1.00 0.00 C ATOM 0 H PHE A 6 -9.243 0.855 -1.472 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.718 0.446 -2.376 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.700 1.548 -4.062 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.967 2.116 -2.993 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.055 3.033 -4.891 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.578 4.272 -1.690 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.205 5.327 -5.113 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.734 6.570 -1.912 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.045 7.101 -3.623 1.00 0.00 H new ATOM 83 N GLY A 7 -6.728 2.777 -0.126 1.00 0.00 N ATOM 84 CA GLY A 7 -5.870 3.617 0.685 1.00 0.00 C ATOM 85 C GLY A 7 -4.863 2.798 1.463 1.00 0.00 C ATOM 86 O GLY A 7 -3.691 3.161 1.558 1.00 0.00 O ATOM 0 H GLY A 7 -7.690 2.700 0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.346 4.327 0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.479 4.199 1.377 1.00 0.00 H new ATOM 90 N ARG A 8 -5.326 1.678 2.008 1.00 0.00 N ATOM 91 CA ARG A 8 -4.468 0.785 2.772 1.00 0.00 C ATOM 92 C ARG A 8 -3.502 0.055 1.848 1.00 0.00 C ATOM 93 O ARG A 8 -2.293 0.061 2.073 1.00 0.00 O ATOM 94 CB ARG A 8 -5.310 -0.229 3.549 1.00 0.00 C ATOM 95 CG ARG A 8 -5.703 0.244 4.939 1.00 0.00 C ATOM 96 CD ARG A 8 -6.717 1.375 4.878 1.00 0.00 C ATOM 97 NE ARG A 8 -6.250 2.569 5.578 1.00 0.00 N ATOM 98 CZ ARG A 8 -6.800 3.773 5.437 1.00 0.00 C ATOM 99 NH1 ARG A 8 -7.833 3.946 4.622 1.00 0.00 N ATOM 100 NH2 ARG A 8 -6.314 4.807 6.109 1.00 0.00 N ATOM 0 H ARG A 8 -6.295 1.368 1.933 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.895 1.384 3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.213 -0.450 2.981 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.752 -1.161 3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.120 -0.590 5.503 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.815 0.579 5.475 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.921 1.622 3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.658 1.042 5.317 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.456 2.475 6.212 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.209 3.154 4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.251 4.871 4.517 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.518 4.680 6.734 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.736 5.729 6.001 1.00 0.00 H new ATOM 114 N LEU A 9 -4.040 -0.574 0.804 1.00 0.00 N ATOM 115 CA LEU A 9 -3.210 -1.307 -0.149 1.00 0.00 C ATOM 116 C LEU A 9 -2.114 -0.413 -0.728 1.00 0.00 C ATOM 117 O LEU A 9 -1.010 -0.874 -1.012 1.00 0.00 O ATOM 118 CB LEU A 9 -4.069 -1.874 -1.279 1.00 0.00 C ATOM 119 CG LEU A 9 -4.673 -3.249 -0.997 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.030 -3.104 -0.328 1.00 0.00 C ATOM 121 CD2 LEU A 9 -4.791 -4.054 -2.282 1.00 0.00 C ATOM 0 H LEU A 9 -5.039 -0.591 0.598 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.735 -2.129 0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.878 -1.174 -1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.461 -1.938 -2.181 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.010 -3.786 -0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.447 -4.092 -0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.916 -2.567 0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.701 -2.549 -0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.223 -5.030 -2.061 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.433 -3.524 -2.986 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.802 -4.186 -2.721 1.00 0.00 H new ATOM 133 N ALA A 10 -2.428 0.869 -0.889 1.00 0.00 N ATOM 134 CA ALA A 10 -1.481 1.846 -1.429 1.00 0.00 C ATOM 135 C ALA A 10 -0.114 1.758 -0.750 1.00 0.00 C ATOM 136 O ALA A 10 0.892 2.205 -1.302 1.00 0.00 O ATOM 137 CB ALA A 10 -2.046 3.252 -1.286 1.00 0.00 C ATOM 0 H ALA A 10 -3.339 1.261 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.337 1.615 -2.484 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.335 3.973 -1.690 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.986 3.324 -1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.222 3.468 -0.232 1.00 0.00 H new ATOM 143 N ARG A 11 -0.086 1.192 0.451 1.00 0.00 N ATOM 144 CA ARG A 11 1.144 1.054 1.207 1.00 0.00 C ATOM 145 C ARG A 11 1.854 -0.248 0.862 1.00 0.00 C ATOM 146 O ARG A 11 3.063 -0.261 0.663 1.00 0.00 O ATOM 147 CB ARG A 11 0.850 1.130 2.713 1.00 0.00 C ATOM 148 CG ARG A 11 0.408 -0.192 3.335 1.00 0.00 C ATOM 149 CD ARG A 11 -0.172 -0.017 4.738 1.00 0.00 C ATOM 150 NE ARG A 11 -0.452 1.382 5.075 1.00 0.00 N ATOM 151 CZ ARG A 11 -1.558 1.797 5.695 1.00 0.00 C ATOM 152 NH1 ARG A 11 -2.489 0.930 6.074 1.00 0.00 N ATOM 153 NH2 ARG A 11 -1.727 3.088 5.946 1.00 0.00 N ATOM 0 H ARG A 11 -0.911 0.820 0.922 1.00 0.00 H new ATOM 0 HA ARG A 11 1.807 1.876 0.938 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.745 1.479 3.229 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.073 1.875 2.882 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.339 -0.660 2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.260 -0.871 3.380 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.093 -0.595 4.819 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.527 -0.427 5.467 1.00 0.00 H new ATOM 0 HE ARG A 11 0.243 2.083 4.819 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.363 -0.066 5.892 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.330 1.259 6.547 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.013 3.760 5.665 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.571 3.409 6.420 1.00 0.00 H new ATOM 167 N ILE A 12 1.105 -1.347 0.788 1.00 0.00 N ATOM 168 CA ILE A 12 1.709 -2.636 0.468 1.00 0.00 C ATOM 169 C ILE A 12 2.493 -2.567 -0.833 1.00 0.00 C ATOM 170 O ILE A 12 3.517 -3.233 -0.987 1.00 0.00 O ATOM 171 CB ILE A 12 0.680 -3.771 0.372 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.338 -3.506 -0.740 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.021 -3.966 1.708 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.685 -4.740 -1.546 1.00 0.00 C ATOM 0 H ILE A 12 0.097 -1.371 0.942 1.00 0.00 H new ATOM 0 HA ILE A 12 2.382 -2.860 1.295 1.00 0.00 H new ATOM 0 HB ILE A 12 1.213 -4.688 0.121 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.249 -3.101 -0.299 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.058 -2.743 -1.410 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.747 -4.774 1.623 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.715 -4.218 2.472 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.533 -3.046 1.988 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.411 -4.479 -2.316 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.217 -5.133 -2.016 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.111 -5.497 -0.887 1.00 0.00 H new ATOM 186 N LEU A 13 2.030 -1.733 -1.754 1.00 0.00 N ATOM 187 CA LEU A 13 2.732 -1.564 -3.022 1.00 0.00 C ATOM 188 C LEU A 13 4.057 -0.884 -2.744 1.00 0.00 C ATOM 189 O LEU A 13 5.046 -1.104 -3.442 1.00 0.00 O ATOM 190 CB LEU A 13 1.923 -0.753 -4.048 1.00 0.00 C ATOM 191 CG LEU A 13 0.793 0.109 -3.486 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.728 1.444 -4.214 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.534 -0.629 -3.601 1.00 0.00 C ATOM 0 H LEU A 13 1.185 -1.170 -1.652 1.00 0.00 H new ATOM 0 HA LEU A 13 2.884 -2.549 -3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.611 -0.105 -4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.497 -1.446 -4.774 1.00 0.00 H new ATOM 0 HG LEU A 13 0.993 0.305 -2.433 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.082 2.045 -3.801 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.673 1.973 -4.088 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.547 1.271 -5.275 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.333 -0.006 -3.198 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.739 -0.848 -4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.482 -1.561 -3.039 1.00 0.00 H new ATOM 205 N GLY A 14 4.072 -0.077 -1.688 1.00 0.00 N ATOM 206 CA GLY A 14 5.289 0.597 -1.298 1.00 0.00 C ATOM 207 C GLY A 14 6.023 -0.167 -0.211 1.00 0.00 C ATOM 208 O GLY A 14 7.182 0.110 0.069 1.00 0.00 O ATOM 0 H GLY A 14 3.263 0.120 -1.099 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.938 0.710 -2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.053 1.600 -0.943 1.00 0.00 H new ATOM 212 N ARG A 15 5.332 -1.133 0.402 1.00 0.00 N ATOM 213 CA ARG A 15 5.902 -1.956 1.471 1.00 0.00 C ATOM 214 C ARG A 15 6.340 -3.314 0.933 1.00 0.00 C ATOM 215 O ARG A 15 6.385 -4.303 1.665 1.00 0.00 O ATOM 216 CB ARG A 15 4.887 -2.130 2.601 1.00 0.00 C ATOM 217 CG ARG A 15 4.882 -0.975 3.589 1.00 0.00 C ATOM 218 CD ARG A 15 4.331 0.295 2.957 1.00 0.00 C ATOM 219 NE ARG A 15 4.793 1.499 3.644 1.00 0.00 N ATOM 220 CZ ARG A 15 4.358 1.889 4.839 1.00 0.00 C ATOM 221 NH1 ARG A 15 3.450 1.172 5.489 1.00 0.00 N ATOM 222 NH2 ARG A 15 4.832 3.000 5.387 1.00 0.00 N ATOM 0 H ARG A 15 4.366 -1.365 0.172 1.00 0.00 H new ATOM 0 HA ARG A 15 6.782 -1.448 1.866 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.891 -2.236 2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.104 -3.055 3.135 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.281 -1.241 4.458 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.896 -0.795 3.946 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.632 0.338 1.910 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.242 0.264 2.974 1.00 0.00 H new ATOM 0 HE ARG A 15 5.493 2.077 3.178 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.082 0.317 5.073 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.120 1.476 6.405 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.530 3.555 4.892 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.498 3.299 6.303 1.00 0.00 H new ATOM 236 N VAL A 16 6.670 -3.347 -0.349 1.00 0.00 N ATOM 237 CA VAL A 16 7.119 -4.567 -1.007 1.00 0.00 C ATOM 238 C VAL A 16 8.567 -4.382 -1.344 1.00 0.00 C ATOM 239 O VAL A 16 9.428 -5.179 -0.972 1.00 0.00 O ATOM 240 CB VAL A 16 6.303 -4.890 -2.279 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.360 -3.743 -3.274 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.796 -6.182 -2.915 1.00 0.00 C ATOM 0 H VAL A 16 6.635 -2.532 -0.962 1.00 0.00 H new ATOM 0 HA VAL A 16 6.972 -5.413 -0.336 1.00 0.00 H new ATOM 0 HB VAL A 16 5.262 -5.025 -1.987 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.777 -3.999 -4.159 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.949 -2.843 -2.816 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.396 -3.562 -3.562 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.210 -6.394 -3.809 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.847 -6.076 -3.186 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.685 -7.002 -2.206 1.00 0.00 H new ATOM 252 N ILE A 17 8.830 -3.244 -1.960 1.00 0.00 N ATOM 253 CA ILE A 17 10.165 -2.843 -2.252 1.00 0.00 C ATOM 254 C ILE A 17 10.174 -1.335 -2.230 1.00 0.00 C ATOM 255 O ILE A 17 10.087 -0.670 -3.262 1.00 0.00 O ATOM 256 CB ILE A 17 10.647 -3.343 -3.630 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.536 -4.867 -3.717 1.00 0.00 C ATOM 258 CG2 ILE A 17 12.081 -2.898 -3.878 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.452 -5.595 -2.758 1.00 0.00 C ATOM 0 H ILE A 17 8.115 -2.583 -2.265 1.00 0.00 H new ATOM 0 HA ILE A 17 10.842 -3.274 -1.515 1.00 0.00 H new ATOM 0 HB ILE A 17 10.009 -2.909 -4.400 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.506 -5.160 -3.516 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.764 -5.182 -4.735 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.410 -3.257 -4.853 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.133 -1.809 -3.855 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.729 -3.309 -3.103 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.320 -6.671 -2.875 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.488 -5.331 -2.973 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.209 -5.309 -1.735 1.00 0.00 H new ATOM 271 N PRO A 18 10.308 -0.788 -1.025 1.00 0.00 N ATOM 272 CA PRO A 18 10.368 0.611 -0.765 1.00 0.00 C ATOM 273 C PRO A 18 11.812 1.073 -0.785 1.00 0.00 C ATOM 274 O PRO A 18 12.732 0.288 -1.016 1.00 0.00 O ATOM 275 CB PRO A 18 9.760 0.757 0.643 1.00 0.00 C ATOM 276 CG PRO A 18 9.563 -0.643 1.133 1.00 0.00 C ATOM 277 CD PRO A 18 10.400 -1.491 0.231 1.00 0.00 C ATOM 0 HA PRO A 18 9.837 1.211 -1.504 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.424 1.315 1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.815 1.299 0.609 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.875 -0.745 2.172 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.513 -0.933 1.086 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.430 -1.564 0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.015 -2.508 0.157 1.00 0.00 H new ATOM 285 N LYS A 19 11.993 2.338 -0.542 1.00 0.00 N ATOM 286 CA LYS A 19 13.319 2.946 -0.522 1.00 0.00 C ATOM 287 C LYS A 19 14.138 2.421 0.652 1.00 0.00 C ATOM 288 O LYS A 19 15.365 2.345 0.582 1.00 0.00 O ATOM 289 CB LYS A 19 13.210 4.470 -0.445 1.00 0.00 C ATOM 290 CG LYS A 19 12.567 4.973 0.839 1.00 0.00 C ATOM 291 CD LYS A 19 13.426 6.026 1.523 1.00 0.00 C ATOM 292 CE LYS A 19 14.135 5.463 2.745 1.00 0.00 C ATOM 293 NZ LYS A 19 15.568 5.169 2.471 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.233 2.990 -0.350 1.00 0.00 H new ATOM 0 HA LYS A 19 13.827 2.676 -1.448 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.207 4.902 -0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.630 4.827 -1.296 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.586 5.393 0.615 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.408 4.136 1.518 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.164 6.409 0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.802 6.869 1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.062 6.175 3.567 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.633 4.551 3.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.102 5.184 3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.652 4.230 2.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.953 5.888 1.825 1.00 0.00 H new ATOM 307 N VAL A 20 13.452 2.057 1.730 1.00 0.00 N ATOM 308 CA VAL A 20 14.116 1.535 2.917 1.00 0.00 C ATOM 309 C VAL A 20 15.071 2.564 3.513 1.00 0.00 C ATOM 310 O VAL A 20 16.200 2.694 2.994 1.00 0.00 O ATOM 311 CB VAL A 20 14.899 0.249 2.596 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.419 -0.395 3.872 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.028 -0.723 1.814 1.00 0.00 C ATOM 314 OXT VAL A 20 14.683 3.231 4.495 1.00 0.00 O ATOM 0 H VAL A 20 12.436 2.114 1.805 1.00 0.00 H new ATOM 0 HA VAL A 20 13.336 1.308 3.644 1.00 0.00 H new ATOM 0 HB VAL A 20 15.757 0.512 1.977 1.00 0.00 H new ATOM 0 HG11 VAL A 20 15.969 -1.302 3.623 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.081 0.301 4.387 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.580 -0.646 4.521 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.597 -1.627 1.595 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.150 -0.981 2.406 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.712 -0.258 0.880 1.00 0.00 H new