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 28:sc= 0.583 USER MOD Single : A 19 LYS NZ :NH3+ 150:sc= -0.821 (180deg=-1.78) USER MOD ----------------------------------------------------------------- ATOM 36 N SER A 4 -12.099 2.232 -1.609 1.00 0.00 N ATOM 37 CA SER A 4 -11.879 3.017 -0.401 1.00 0.00 C ATOM 38 C SER A 4 -10.722 2.418 0.385 1.00 0.00 C ATOM 39 O SER A 4 -10.018 3.110 1.120 1.00 0.00 O ATOM 40 CB SER A 4 -13.144 3.043 0.460 1.00 0.00 C ATOM 41 OG SER A 4 -14.305 2.862 -0.333 1.00 0.00 O ATOM 0 HA SER A 4 -11.636 4.042 -0.681 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.090 2.259 1.215 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.207 3.993 0.991 1.00 0.00 H new ATOM 0 HG SER A 4 -14.077 2.344 -1.133 1.00 0.00 H new ATOM 47 N VAL A 5 -10.534 1.117 0.197 1.00 0.00 N ATOM 48 CA VAL A 5 -9.466 0.378 0.847 1.00 0.00 C ATOM 49 C VAL A 5 -8.136 0.728 0.218 1.00 0.00 C ATOM 50 O VAL A 5 -7.081 0.544 0.821 1.00 0.00 O ATOM 51 CB VAL A 5 -9.658 -1.122 0.680 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.735 -1.892 1.612 1.00 0.00 C ATOM 53 CG2 VAL A 5 -11.110 -1.519 0.895 1.00 0.00 C ATOM 0 H VAL A 5 -11.121 0.547 -0.412 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.485 0.645 1.904 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.395 -1.381 -0.345 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.890 -2.962 1.475 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.698 -1.643 1.385 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.954 -1.623 2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.215 -2.597 0.769 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.418 -1.240 1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.739 -1.006 0.168 1.00 0.00 H new ATOM 63 N PHE A 6 -8.205 1.234 -1.011 1.00 0.00 N ATOM 64 CA PHE A 6 -7.018 1.627 -1.760 1.00 0.00 C ATOM 65 C PHE A 6 -6.018 2.343 -0.853 1.00 0.00 C ATOM 66 O PHE A 6 -4.814 2.343 -1.110 1.00 0.00 O ATOM 67 CB PHE A 6 -7.431 2.518 -2.938 1.00 0.00 C ATOM 68 CG PHE A 6 -7.238 3.993 -2.703 1.00 0.00 C ATOM 69 CD1 PHE A 6 -8.158 4.716 -1.961 1.00 0.00 C ATOM 70 CD2 PHE A 6 -6.138 4.653 -3.227 1.00 0.00 C ATOM 71 CE1 PHE A 6 -7.985 6.070 -1.746 1.00 0.00 C ATOM 72 CE2 PHE A 6 -5.960 6.007 -3.014 1.00 0.00 C ATOM 73 CZ PHE A 6 -6.885 6.716 -2.273 1.00 0.00 C ATOM 0 H PHE A 6 -9.081 1.382 -1.512 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.527 0.735 -2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.857 2.225 -3.817 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.481 2.334 -3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.020 4.216 -1.546 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.412 4.104 -3.808 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.710 6.622 -1.166 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.098 6.510 -3.427 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.748 7.774 -2.106 1.00 0.00 H new ATOM 83 N GLY A 7 -6.534 2.936 0.219 1.00 0.00 N ATOM 84 CA GLY A 7 -5.681 3.630 1.164 1.00 0.00 C ATOM 85 C GLY A 7 -4.742 2.674 1.871 1.00 0.00 C ATOM 86 O GLY A 7 -3.566 2.976 2.070 1.00 0.00 O ATOM 0 H GLY A 7 -7.528 2.948 0.449 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.101 4.391 0.642 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.297 4.147 1.900 1.00 0.00 H new ATOM 90 N ARG A 8 -5.267 1.508 2.234 1.00 0.00 N ATOM 91 CA ARG A 8 -4.478 0.485 2.907 1.00 0.00 C ATOM 92 C ARG A 8 -3.508 -0.161 1.925 1.00 0.00 C ATOM 93 O ARG A 8 -2.302 -0.200 2.164 1.00 0.00 O ATOM 94 CB ARG A 8 -5.393 -0.580 3.517 1.00 0.00 C ATOM 95 CG ARG A 8 -5.739 -0.325 4.976 1.00 0.00 C ATOM 96 CD ARG A 8 -7.048 0.438 5.115 1.00 0.00 C ATOM 97 NE ARG A 8 -6.827 1.838 5.462 1.00 0.00 N ATOM 98 CZ ARG A 8 -6.461 2.251 6.673 1.00 0.00 C ATOM 99 NH1 ARG A 8 -6.300 1.378 7.659 1.00 0.00 N ATOM 100 NH2 ARG A 8 -6.258 3.541 6.900 1.00 0.00 N ATOM 0 H ARG A 8 -6.240 1.248 2.072 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.909 0.957 3.708 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.315 -0.630 2.937 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.910 -1.553 3.432 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.813 -1.275 5.505 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.935 0.240 5.448 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.604 0.379 4.179 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.663 -0.033 5.881 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.961 2.540 4.735 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.457 0.384 7.491 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.019 1.701 8.585 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.382 4.217 6.147 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.978 3.858 7.828 1.00 0.00 H new ATOM 114 N LEU A 9 -4.042 -0.663 0.812 1.00 0.00 N ATOM 115 CA LEU A 9 -3.214 -1.300 -0.208 1.00 0.00 C ATOM 116 C LEU A 9 -2.127 -0.347 -0.697 1.00 0.00 C ATOM 117 O LEU A 9 -1.023 -0.768 -1.037 1.00 0.00 O ATOM 118 CB LEU A 9 -4.076 -1.752 -1.389 1.00 0.00 C ATOM 119 CG LEU A 9 -5.072 -2.872 -1.077 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.478 -2.311 -0.935 1.00 0.00 C ATOM 121 CD2 LEU A 9 -5.030 -3.942 -2.159 1.00 0.00 C ATOM 0 H LEU A 9 -5.039 -0.641 0.596 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.738 -2.172 0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.628 -0.891 -1.766 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.418 -2.085 -2.192 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.788 -3.331 -0.130 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.172 -3.121 -0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.499 -1.583 -0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.772 -1.826 -1.866 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.745 -4.730 -1.920 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.288 -3.498 -3.120 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.027 -4.366 -2.213 1.00 0.00 H new ATOM 133 N ALA A 10 -2.451 0.943 -0.718 1.00 0.00 N ATOM 134 CA ALA A 10 -1.516 1.979 -1.157 1.00 0.00 C ATOM 135 C ALA A 10 -0.146 1.832 -0.495 1.00 0.00 C ATOM 136 O ALA A 10 0.854 2.343 -0.999 1.00 0.00 O ATOM 137 CB ALA A 10 -2.092 3.355 -0.863 1.00 0.00 C ATOM 0 H ALA A 10 -3.363 1.300 -0.433 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.375 1.862 -2.231 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.390 4.121 -1.193 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.036 3.475 -1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.263 3.456 0.209 1.00 0.00 H new ATOM 143 N ARG A 11 -0.109 1.145 0.641 1.00 0.00 N ATOM 144 CA ARG A 11 1.125 0.943 1.375 1.00 0.00 C ATOM 145 C ARG A 11 1.849 -0.311 0.904 1.00 0.00 C ATOM 146 O ARG A 11 3.063 -0.296 0.737 1.00 0.00 O ATOM 147 CB ARG A 11 0.846 0.872 2.883 1.00 0.00 C ATOM 148 CG ARG A 11 0.333 -0.478 3.364 1.00 0.00 C ATOM 149 CD ARG A 11 -0.479 -0.341 4.643 1.00 0.00 C ATOM 150 NE ARG A 11 0.297 0.266 5.723 1.00 0.00 N ATOM 151 CZ ARG A 11 -0.021 0.165 7.011 1.00 0.00 C ATOM 152 NH1 ARG A 11 -1.097 -0.515 7.386 1.00 0.00 N ATOM 153 NH2 ARG A 11 0.739 0.748 7.929 1.00 0.00 N ATOM 0 H ARG A 11 -0.928 0.717 1.073 1.00 0.00 H new ATOM 0 HA ARG A 11 1.776 1.796 1.180 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.763 1.112 3.422 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.115 1.638 3.142 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.283 -0.932 2.588 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.175 -1.148 3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.364 0.265 4.447 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.829 -1.324 4.957 1.00 0.00 H new ATOM 0 HE ARG A 11 1.131 0.798 5.475 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.686 -0.964 6.685 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.335 -0.588 8.375 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.567 1.273 7.647 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.496 0.671 8.917 1.00 0.00 H new ATOM 167 N ILE A 12 1.111 -1.401 0.690 1.00 0.00 N ATOM 168 CA ILE A 12 1.736 -2.642 0.245 1.00 0.00 C ATOM 169 C ILE A 12 2.553 -2.417 -1.017 1.00 0.00 C ATOM 170 O ILE A 12 3.605 -3.028 -1.203 1.00 0.00 O ATOM 171 CB ILE A 12 0.720 -3.767 -0.003 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.302 -3.369 -1.069 1.00 0.00 C ATOM 173 CG2 ILE A 12 0.022 -4.147 1.294 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.719 -4.517 -1.962 1.00 0.00 C ATOM 0 H ILE A 12 0.100 -1.449 0.815 1.00 0.00 H new ATOM 0 HA ILE A 12 2.390 -2.957 1.058 1.00 0.00 H new ATOM 0 HB ILE A 12 1.264 -4.635 -0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.186 -2.960 -0.579 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.118 -2.574 -1.685 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.695 -4.945 1.101 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.761 -4.490 2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.501 -3.278 1.694 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.445 -4.163 -2.694 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.155 -4.912 -2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.168 -5.304 -1.357 1.00 0.00 H new ATOM 186 N LEU A 13 2.086 -1.509 -1.863 1.00 0.00 N ATOM 187 CA LEU A 13 2.816 -1.184 -3.083 1.00 0.00 C ATOM 188 C LEU A 13 4.126 -0.526 -2.690 1.00 0.00 C ATOM 189 O LEU A 13 5.131 -0.636 -3.391 1.00 0.00 O ATOM 190 CB LEU A 13 2.019 -0.263 -4.019 1.00 0.00 C ATOM 191 CG LEU A 13 0.871 0.513 -3.377 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.791 1.919 -3.952 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.442 -0.228 -3.586 1.00 0.00 C ATOM 0 H LEU A 13 1.218 -0.990 -1.731 1.00 0.00 H new ATOM 0 HA LEU A 13 2.994 -2.106 -3.636 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.709 0.452 -4.467 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.614 -0.866 -4.831 1.00 0.00 H new ATOM 0 HG LEU A 13 1.058 0.594 -2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.033 2.458 -3.483 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.726 2.445 -3.758 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.622 1.863 -5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.254 0.334 -3.124 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.634 -0.333 -4.654 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.379 -1.216 -3.130 1.00 0.00 H new ATOM 205 N GLY A 14 4.105 0.136 -1.536 1.00 0.00 N ATOM 206 CA GLY A 14 5.301 0.775 -1.034 1.00 0.00 C ATOM 207 C GLY A 14 6.031 -0.112 -0.040 1.00 0.00 C ATOM 208 O GLY A 14 7.197 0.115 0.252 1.00 0.00 O ATOM 0 H GLY A 14 3.281 0.239 -0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.964 1.013 -1.866 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.037 1.719 -0.556 1.00 0.00 H new ATOM 212 N ARG A 15 5.332 -1.128 0.473 1.00 0.00 N ATOM 213 CA ARG A 15 5.901 -2.073 1.437 1.00 0.00 C ATOM 214 C ARG A 15 6.307 -3.369 0.741 1.00 0.00 C ATOM 215 O ARG A 15 6.344 -4.434 1.357 1.00 0.00 O ATOM 216 CB ARG A 15 4.898 -2.370 2.556 1.00 0.00 C ATOM 217 CG ARG A 15 4.858 -1.304 3.638 1.00 0.00 C ATOM 218 CD ARG A 15 4.093 -0.075 3.177 1.00 0.00 C ATOM 219 NE ARG A 15 4.116 0.992 4.176 1.00 0.00 N ATOM 220 CZ ARG A 15 3.882 2.273 3.900 1.00 0.00 C ATOM 221 NH1 ARG A 15 3.605 2.653 2.659 1.00 0.00 N ATOM 222 NH2 ARG A 15 3.925 3.178 4.867 1.00 0.00 N ATOM 0 H ARG A 15 4.359 -1.318 0.233 1.00 0.00 H new ATOM 0 HA ARG A 15 6.789 -1.618 1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.903 -2.473 2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.148 -3.328 3.011 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.390 -1.711 4.534 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.875 -1.021 3.910 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.524 0.292 2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.060 -0.350 2.964 1.00 0.00 H new ATOM 0 HE ARG A 15 4.324 0.740 5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.570 1.962 1.910 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.427 3.636 2.455 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.137 2.893 5.823 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.746 4.160 4.655 1.00 0.00 H new ATOM 236 N VAL A 16 6.614 -3.264 -0.545 1.00 0.00 N ATOM 237 CA VAL A 16 7.025 -4.413 -1.341 1.00 0.00 C ATOM 238 C VAL A 16 8.470 -4.222 -1.691 1.00 0.00 C ATOM 239 O VAL A 16 9.322 -5.067 -1.418 1.00 0.00 O ATOM 240 CB VAL A 16 6.173 -4.585 -2.621 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.260 -3.355 -3.510 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.597 -5.831 -3.382 1.00 0.00 C ATOM 0 H VAL A 16 6.586 -2.386 -1.063 1.00 0.00 H new ATOM 0 HA VAL A 16 6.877 -5.323 -0.759 1.00 0.00 H new ATOM 0 HB VAL A 16 5.133 -4.703 -2.318 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.651 -3.506 -4.401 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.895 -2.485 -2.964 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.297 -3.190 -3.803 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.986 -5.935 -4.279 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.646 -5.745 -3.665 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.463 -6.708 -2.748 1.00 0.00 H new ATOM 252 N ILE A 17 8.742 -3.034 -2.201 1.00 0.00 N ATOM 253 CA ILE A 17 10.080 -2.629 -2.485 1.00 0.00 C ATOM 254 C ILE A 17 10.119 -1.131 -2.325 1.00 0.00 C ATOM 255 O ILE A 17 10.022 -0.373 -3.289 1.00 0.00 O ATOM 256 CB ILE A 17 10.523 -3.010 -3.914 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.406 -4.521 -4.126 1.00 0.00 C ATOM 258 CG2 ILE A 17 11.950 -2.545 -4.170 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.330 -5.331 -3.242 1.00 0.00 C ATOM 0 H ILE A 17 8.034 -2.335 -2.424 1.00 0.00 H new ATOM 0 HA ILE A 17 10.765 -3.136 -1.806 1.00 0.00 H new ATOM 0 HB ILE A 17 9.864 -2.510 -4.624 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.377 -4.827 -3.938 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.622 -4.751 -5.169 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.247 -2.821 -5.182 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.005 -1.462 -4.059 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.621 -3.018 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.192 -6.393 -3.447 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.364 -5.053 -3.446 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.100 -5.131 -2.195 1.00 0.00 H new ATOM 271 N PRO A 18 10.291 -0.699 -1.080 1.00 0.00 N ATOM 272 CA PRO A 18 10.384 0.669 -0.698 1.00 0.00 C ATOM 273 C PRO A 18 11.837 1.102 -0.711 1.00 0.00 C ATOM 274 O PRO A 18 12.734 0.324 -1.038 1.00 0.00 O ATOM 275 CB PRO A 18 9.809 0.701 0.731 1.00 0.00 C ATOM 276 CG PRO A 18 9.601 -0.734 1.102 1.00 0.00 C ATOM 277 CD PRO A 18 10.399 -1.513 0.106 1.00 0.00 C ATOM 0 HA PRO A 18 9.849 1.343 -1.367 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.496 1.191 1.421 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.872 1.257 0.766 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.939 -0.931 2.119 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.546 -1.003 1.059 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.435 -1.636 0.422 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.992 -2.512 -0.048 1.00 0.00 H new ATOM 285 N LYS A 19 12.051 2.335 -0.359 1.00 0.00 N ATOM 286 CA LYS A 19 13.390 2.911 -0.320 1.00 0.00 C ATOM 287 C LYS A 19 14.248 2.230 0.745 1.00 0.00 C ATOM 288 O LYS A 19 15.472 2.175 0.628 1.00 0.00 O ATOM 289 CB LYS A 19 13.317 4.417 -0.055 1.00 0.00 C ATOM 290 CG LYS A 19 12.762 4.771 1.317 1.00 0.00 C ATOM 291 CD LYS A 19 13.681 5.727 2.062 1.00 0.00 C ATOM 292 CE LYS A 19 14.477 5.009 3.140 1.00 0.00 C ATOM 293 NZ LYS A 19 15.865 4.706 2.695 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.311 2.982 -0.088 1.00 0.00 H new ATOM 0 HA LYS A 19 13.856 2.746 -1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.315 4.843 -0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.695 4.882 -0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.777 5.224 1.206 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.630 3.861 1.903 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.365 6.199 1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.090 6.523 2.514 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.510 5.625 4.038 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.971 4.082 3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.501 4.704 3.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.887 3.772 2.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.178 5.430 2.017 1.00 0.00 H new ATOM 307 N VAL A 20 13.598 1.708 1.781 1.00 0.00 N ATOM 308 CA VAL A 20 14.303 1.028 2.862 1.00 0.00 C ATOM 309 C VAL A 20 15.295 1.963 3.546 1.00 0.00 C ATOM 310 O VAL A 20 16.392 2.173 2.986 1.00 0.00 O ATOM 311 CB VAL A 20 15.057 -0.213 2.347 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.598 -1.031 3.510 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.153 -1.061 1.465 1.00 0.00 C ATOM 314 OXT VAL A 20 14.967 2.477 4.636 1.00 0.00 O ATOM 0 H VAL A 20 12.585 1.743 1.894 1.00 0.00 H new ATOM 0 HA VAL A 20 13.548 0.713 3.583 1.00 0.00 H new ATOM 0 HB VAL A 20 15.901 0.123 1.745 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.127 -1.903 3.126 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.284 -0.420 4.097 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.771 -1.357 4.141 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.704 -1.933 1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.287 -1.388 2.040 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.820 -0.471 0.611 1.00 0.00 H new