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= 0.669 USER MOD Single : A 19 LYS NZ :NH3+ 157:sc= -1.5! (180deg=-2.15) USER MOD ----------------------------------------------------------------- ATOM 36 N SER A 4 -12.081 2.275 -1.097 1.00 0.00 N ATOM 37 CA SER A 4 -11.889 2.785 0.254 1.00 0.00 C ATOM 38 C SER A 4 -10.665 2.133 0.873 1.00 0.00 C ATOM 39 O SER A 4 -9.904 2.761 1.609 1.00 0.00 O ATOM 40 CB SER A 4 -13.126 2.510 1.112 1.00 0.00 C ATOM 41 OG SER A 4 -14.274 2.317 0.305 1.00 0.00 O ATOM 0 HA SER A 4 -11.738 3.864 0.208 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.957 1.626 1.726 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.293 3.344 1.793 1.00 0.00 H new ATOM 0 HG SER A 4 -14.002 2.207 -0.630 1.00 0.00 H new ATOM 47 N VAL A 5 -10.489 0.861 0.546 1.00 0.00 N ATOM 48 CA VAL A 5 -9.365 0.079 1.033 1.00 0.00 C ATOM 49 C VAL A 5 -8.099 0.460 0.297 1.00 0.00 C ATOM 50 O VAL A 5 -7.001 0.359 0.838 1.00 0.00 O ATOM 51 CB VAL A 5 -9.593 -1.409 0.799 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.600 -2.240 1.598 1.00 0.00 C ATOM 53 CG2 VAL A 5 -11.024 -1.803 1.125 1.00 0.00 C ATOM 0 H VAL A 5 -11.122 0.343 -0.064 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.270 0.283 2.099 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.428 -1.612 -0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.782 -3.299 1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.585 -1.988 1.291 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.721 -2.029 2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.157 -2.870 0.948 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.234 -1.579 2.171 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.710 -1.242 0.490 1.00 0.00 H new ATOM 63 N PHE A 6 -8.267 0.895 -0.952 1.00 0.00 N ATOM 64 CA PHE A 6 -7.142 1.302 -1.789 1.00 0.00 C ATOM 65 C PHE A 6 -6.134 2.115 -0.979 1.00 0.00 C ATOM 66 O PHE A 6 -4.945 2.150 -1.297 1.00 0.00 O ATOM 67 CB PHE A 6 -7.654 2.114 -2.987 1.00 0.00 C ATOM 68 CG PHE A 6 -7.302 3.576 -2.931 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.400 4.120 -3.831 1.00 0.00 C ATOM 70 CD2 PHE A 6 -7.868 4.401 -1.973 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.070 5.460 -3.777 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.544 5.742 -1.915 1.00 0.00 C ATOM 73 CZ PHE A 6 -6.643 6.273 -2.818 1.00 0.00 C ATOM 0 H PHE A 6 -9.177 0.974 -1.407 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.636 0.410 -2.157 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.246 1.687 -3.903 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.738 2.014 -3.044 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.950 3.489 -4.583 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.571 3.991 -1.263 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.365 5.872 -4.484 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.994 6.375 -1.165 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.387 7.321 -2.774 1.00 0.00 H new ATOM 83 N GLY A 7 -6.624 2.753 0.078 1.00 0.00 N ATOM 84 CA GLY A 7 -5.760 3.542 0.933 1.00 0.00 C ATOM 85 C GLY A 7 -4.745 2.674 1.643 1.00 0.00 C ATOM 86 O GLY A 7 -3.576 3.039 1.765 1.00 0.00 O ATOM 0 H GLY A 7 -7.605 2.737 0.357 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.244 4.294 0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.362 4.076 1.668 1.00 0.00 H new ATOM 90 N ARG A 8 -5.197 1.510 2.096 1.00 0.00 N ATOM 91 CA ARG A 8 -4.332 0.564 2.782 1.00 0.00 C ATOM 92 C ARG A 8 -3.437 -0.152 1.778 1.00 0.00 C ATOM 93 O ARG A 8 -2.216 -0.178 1.929 1.00 0.00 O ATOM 94 CB ARG A 8 -5.168 -0.456 3.558 1.00 0.00 C ATOM 95 CG ARG A 8 -5.462 -0.039 4.990 1.00 0.00 C ATOM 96 CD ARG A 8 -6.757 0.753 5.089 1.00 0.00 C ATOM 97 NE ARG A 8 -6.528 2.116 5.559 1.00 0.00 N ATOM 98 CZ ARG A 8 -6.288 2.433 6.829 1.00 0.00 C ATOM 99 NH1 ARG A 8 -6.262 1.490 7.763 1.00 0.00 N ATOM 100 NH2 ARG A 8 -6.077 3.696 7.168 1.00 0.00 N ATOM 0 H ARG A 8 -6.164 1.200 1.998 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.707 1.113 3.486 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.110 -0.615 3.034 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.644 -1.411 3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.528 -0.925 5.621 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.637 0.563 5.371 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.240 0.782 4.112 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.442 0.245 5.768 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.553 2.870 4.873 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.427 0.516 7.509 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.077 1.740 8.735 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.098 4.426 6.456 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.893 3.939 8.141 1.00 0.00 H new ATOM 114 N LEU A 9 -4.048 -0.728 0.744 1.00 0.00 N ATOM 115 CA LEU A 9 -3.290 -1.435 -0.285 1.00 0.00 C ATOM 116 C LEU A 9 -2.176 -0.549 -0.836 1.00 0.00 C ATOM 117 O LEU A 9 -1.071 -1.015 -1.105 1.00 0.00 O ATOM 118 CB LEU A 9 -4.216 -1.874 -1.420 1.00 0.00 C ATOM 119 CG LEU A 9 -5.154 -3.031 -1.075 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.478 -2.498 -0.552 1.00 0.00 C ATOM 121 CD2 LEU A 9 -5.372 -3.923 -2.290 1.00 0.00 C ATOM 0 H LEU A 9 -5.057 -0.719 0.598 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.841 -2.319 0.168 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.816 -1.019 -1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.606 -2.163 -2.276 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.692 -3.632 -0.292 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.136 -3.333 -0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.302 -1.903 0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.946 -1.876 -1.314 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.042 -4.741 -2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.814 -3.338 -3.096 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.416 -4.330 -2.619 1.00 0.00 H new ATOM 133 N ALA A 10 -2.482 0.735 -0.988 1.00 0.00 N ATOM 134 CA ALA A 10 -1.525 1.715 -1.498 1.00 0.00 C ATOM 135 C ALA A 10 -0.181 1.632 -0.775 1.00 0.00 C ATOM 136 O ALA A 10 0.838 2.092 -1.289 1.00 0.00 O ATOM 137 CB ALA A 10 -2.100 3.117 -1.376 1.00 0.00 C ATOM 0 H ALA A 10 -3.397 1.126 -0.763 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.346 1.485 -2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.380 3.840 -1.758 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.022 3.183 -1.953 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.311 3.334 -0.329 1.00 0.00 H new ATOM 143 N ARG A 11 -0.187 1.059 0.425 1.00 0.00 N ATOM 144 CA ARG A 11 1.022 0.934 1.216 1.00 0.00 C ATOM 145 C ARG A 11 1.771 -0.352 0.885 1.00 0.00 C ATOM 146 O ARG A 11 2.991 -0.341 0.770 1.00 0.00 O ATOM 147 CB ARG A 11 0.691 1.004 2.717 1.00 0.00 C ATOM 148 CG ARG A 11 0.259 -0.322 3.334 1.00 0.00 C ATOM 149 CD ARG A 11 -0.737 -0.125 4.469 1.00 0.00 C ATOM 150 NE ARG A 11 -0.440 1.056 5.279 1.00 0.00 N ATOM 151 CZ ARG A 11 -1.251 1.526 6.225 1.00 0.00 C ATOM 152 NH1 ARG A 11 -2.403 0.918 6.482 1.00 0.00 N ATOM 153 NH2 ARG A 11 -0.911 2.606 6.915 1.00 0.00 N ATOM 0 H ARG A 11 -1.021 0.674 0.868 1.00 0.00 H new ATOM 0 HA ARG A 11 1.676 1.769 0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.567 1.370 3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.103 1.735 2.867 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.188 -0.951 2.565 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.136 -0.850 3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.741 -0.034 4.055 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.735 -1.009 5.107 1.00 0.00 H new ATOM 0 HE ARG A 11 0.438 1.547 5.110 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.670 0.087 5.954 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.021 1.282 7.208 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.028 3.078 6.721 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.533 2.965 7.639 1.00 0.00 H new ATOM 167 N ILE A 12 1.050 -1.462 0.725 1.00 0.00 N ATOM 168 CA ILE A 12 1.705 -2.728 0.410 1.00 0.00 C ATOM 169 C ILE A 12 2.563 -2.597 -0.837 1.00 0.00 C ATOM 170 O ILE A 12 3.638 -3.190 -0.929 1.00 0.00 O ATOM 171 CB ILE A 12 0.714 -3.885 0.218 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.304 -3.571 -0.881 1.00 0.00 C ATOM 173 CG2 ILE A 12 0.008 -4.198 1.529 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.731 -4.788 -1.673 1.00 0.00 C ATOM 0 H ILE A 12 0.034 -1.510 0.806 1.00 0.00 H new ATOM 0 HA ILE A 12 2.330 -2.964 1.271 1.00 0.00 H new ATOM 0 HB ILE A 12 1.278 -4.763 -0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.184 -3.113 -0.430 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.124 -2.835 -1.562 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.692 -5.020 1.378 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.745 -4.482 2.280 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.536 -3.317 1.869 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.453 -4.492 -2.434 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.140 -5.234 -2.153 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.188 -5.516 -1.003 1.00 0.00 H new ATOM 186 N LEU A 13 2.102 -1.786 -1.780 1.00 0.00 N ATOM 187 CA LEU A 13 2.864 -1.553 -3.001 1.00 0.00 C ATOM 188 C LEU A 13 4.136 -0.814 -2.635 1.00 0.00 C ATOM 189 O LEU A 13 5.165 -0.948 -3.296 1.00 0.00 O ATOM 190 CB LEU A 13 2.067 -0.759 -4.047 1.00 0.00 C ATOM 191 CG LEU A 13 0.894 0.062 -3.511 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.820 1.410 -4.213 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.408 -0.706 -3.690 1.00 0.00 C ATOM 0 H LEU A 13 1.216 -1.284 -1.726 1.00 0.00 H new ATOM 0 HA LEU A 13 3.095 -2.517 -3.455 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.752 -0.085 -4.562 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.686 -1.457 -4.792 1.00 0.00 H new ATOM 0 HG LEU A 13 1.050 0.240 -2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.021 1.980 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.745 1.961 -4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.683 1.256 -5.283 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.237 -0.112 -3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.568 -0.909 -4.749 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.353 -1.648 -3.145 1.00 0.00 H new ATOM 205 N GLY A 14 4.059 -0.056 -1.545 1.00 0.00 N ATOM 206 CA GLY A 14 5.217 0.665 -1.068 1.00 0.00 C ATOM 207 C GLY A 14 5.958 -0.124 -0.003 1.00 0.00 C ATOM 208 O GLY A 14 7.110 0.162 0.292 1.00 0.00 O ATOM 0 H GLY A 14 3.215 0.069 -0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.887 0.873 -1.902 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.907 1.627 -0.661 1.00 0.00 H new ATOM 212 N ARG A 15 5.281 -1.123 0.570 1.00 0.00 N ATOM 213 CA ARG A 15 5.860 -1.977 1.610 1.00 0.00 C ATOM 214 C ARG A 15 6.312 -3.313 1.027 1.00 0.00 C ATOM 215 O ARG A 15 6.371 -4.322 1.730 1.00 0.00 O ATOM 216 CB ARG A 15 4.847 -2.207 2.732 1.00 0.00 C ATOM 217 CG ARG A 15 4.778 -1.060 3.725 1.00 0.00 C ATOM 218 CD ARG A 15 3.975 0.105 3.172 1.00 0.00 C ATOM 219 NE ARG A 15 3.969 1.247 4.082 1.00 0.00 N ATOM 220 CZ ARG A 15 3.722 2.499 3.703 1.00 0.00 C ATOM 221 NH1 ARG A 15 3.464 2.778 2.431 1.00 0.00 N ATOM 222 NH2 ARG A 15 3.732 3.475 4.601 1.00 0.00 N ATOM 0 H ARG A 15 4.320 -1.362 0.327 1.00 0.00 H new ATOM 0 HA ARG A 15 6.733 -1.469 2.020 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.860 -2.360 2.295 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.106 -3.123 3.263 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.325 -1.408 4.654 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.787 -0.726 3.968 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.392 0.409 2.212 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.950 -0.217 2.987 1.00 0.00 H new ATOM 0 HE ARG A 15 4.166 1.075 5.068 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.454 2.031 1.737 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.276 3.740 2.148 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.929 3.266 5.580 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.543 4.435 4.313 1.00 0.00 H new ATOM 236 N VAL A 16 6.632 -3.309 -0.258 1.00 0.00 N ATOM 237 CA VAL A 16 7.084 -4.510 -0.948 1.00 0.00 C ATOM 238 C VAL A 16 8.523 -4.312 -1.312 1.00 0.00 C ATOM 239 O VAL A 16 9.397 -5.106 -0.966 1.00 0.00 O ATOM 240 CB VAL A 16 6.243 -4.821 -2.205 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.304 -3.678 -3.205 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.702 -6.123 -2.843 1.00 0.00 C ATOM 0 H VAL A 16 6.587 -2.479 -0.850 1.00 0.00 H new ATOM 0 HA VAL A 16 6.964 -5.367 -0.286 1.00 0.00 H new ATOM 0 HB VAL A 16 5.204 -4.935 -1.896 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.702 -3.927 -4.079 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.916 -2.770 -2.744 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.338 -3.517 -3.510 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.099 -6.327 -3.728 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.750 -6.038 -3.130 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.587 -6.939 -2.129 1.00 0.00 H new ATOM 252 N ILE A 17 8.763 -3.171 -1.931 1.00 0.00 N ATOM 253 CA ILE A 17 10.087 -2.760 -2.257 1.00 0.00 C ATOM 254 C ILE A 17 10.085 -1.253 -2.237 1.00 0.00 C ATOM 255 O ILE A 17 9.967 -0.589 -3.267 1.00 0.00 O ATOM 256 CB ILE A 17 10.535 -3.266 -3.644 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.474 -4.794 -3.703 1.00 0.00 C ATOM 258 CG2 ILE A 17 11.942 -2.777 -3.959 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.432 -5.472 -2.747 1.00 0.00 C ATOM 0 H ILE A 17 8.036 -2.514 -2.215 1.00 0.00 H new ATOM 0 HA ILE A 17 10.789 -3.180 -1.537 1.00 0.00 H new ATOM 0 HB ILE A 17 9.853 -2.865 -4.394 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.458 -5.118 -3.478 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.695 -5.120 -4.719 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.243 -3.143 -4.941 1.00 0.00 H new ATOM 0 HG22 ILE A 17 11.957 -1.687 -3.957 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.634 -3.151 -3.205 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.336 -6.554 -2.842 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.454 -5.176 -2.985 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.197 -5.175 -1.725 1.00 0.00 H new ATOM 271 N PRO A 18 10.248 -0.706 -1.038 1.00 0.00 N ATOM 272 CA PRO A 18 10.306 0.692 -0.784 1.00 0.00 C ATOM 273 C PRO A 18 11.748 1.160 -0.844 1.00 0.00 C ATOM 274 O PRO A 18 12.664 0.379 -1.097 1.00 0.00 O ATOM 275 CB PRO A 18 9.735 0.838 0.640 1.00 0.00 C ATOM 276 CG PRO A 18 9.570 -0.561 1.143 1.00 0.00 C ATOM 277 CD PRO A 18 10.382 -1.407 0.216 1.00 0.00 C ATOM 0 HA PRO A 18 9.752 1.288 -1.509 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.410 1.409 1.278 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.782 1.367 0.630 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.921 -0.654 2.171 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.522 -0.862 1.135 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.422 -1.476 0.534 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.999 -2.426 0.155 1.00 0.00 H new ATOM 285 N LYS A 19 11.927 2.425 -0.612 1.00 0.00 N ATOM 286 CA LYS A 19 13.249 3.040 -0.631 1.00 0.00 C ATOM 287 C LYS A 19 14.125 2.492 0.493 1.00 0.00 C ATOM 288 O LYS A 19 15.349 2.444 0.370 1.00 0.00 O ATOM 289 CB LYS A 19 13.127 4.559 -0.511 1.00 0.00 C ATOM 290 CG LYS A 19 12.550 5.019 0.818 1.00 0.00 C ATOM 291 CD LYS A 19 13.442 6.052 1.491 1.00 0.00 C ATOM 292 CE LYS A 19 14.111 5.491 2.737 1.00 0.00 C ATOM 293 NZ LYS A 19 15.570 5.271 2.534 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.168 3.074 -0.402 1.00 0.00 H new ATOM 0 HA LYS A 19 13.723 2.795 -1.582 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.112 5.006 -0.644 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.497 4.930 -1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.559 5.443 0.657 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.426 4.160 1.478 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.205 6.388 0.788 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.849 6.926 1.759 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.960 6.177 3.570 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.637 4.549 3.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.053 5.271 3.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.721 4.356 2.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.957 6.033 1.941 1.00 0.00 H new ATOM 307 N VAL A 20 13.491 2.078 1.586 1.00 0.00 N ATOM 308 CA VAL A 20 14.213 1.531 2.730 1.00 0.00 C ATOM 309 C VAL A 20 15.197 2.547 3.299 1.00 0.00 C ATOM 310 O VAL A 20 16.294 2.696 2.720 1.00 0.00 O ATOM 311 CB VAL A 20 14.980 0.250 2.349 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.546 -0.424 3.590 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.076 -0.702 1.581 1.00 0.00 C ATOM 314 OXT VAL A 20 14.862 3.186 4.319 1.00 0.00 O ATOM 0 H VAL A 20 12.478 2.111 1.704 1.00 0.00 H new ATOM 0 HA VAL A 20 13.467 1.289 3.487 1.00 0.00 H new ATOM 0 HB VAL A 20 15.814 0.525 1.703 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.084 -1.327 3.300 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.229 0.259 4.096 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.731 -0.688 4.264 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.633 -1.602 1.320 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.221 -0.972 2.201 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.725 -0.216 0.671 1.00 0.00 H new