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 25:sc= 0.468 USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= -1.32! (180deg=-1.53!) USER MOD ----------------------------------------------------------------- ATOM 36 N SER A 4 -12.111 2.219 -0.710 1.00 0.00 N ATOM 37 CA SER A 4 -11.885 2.558 0.690 1.00 0.00 C ATOM 38 C SER A 4 -10.601 1.902 1.169 1.00 0.00 C ATOM 39 O SER A 4 -9.867 2.451 1.992 1.00 0.00 O ATOM 40 CB SER A 4 -13.065 2.103 1.552 1.00 0.00 C ATOM 41 OG SER A 4 -14.286 2.198 0.838 1.00 0.00 O ATOM 0 HA SER A 4 -11.794 3.640 0.782 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.908 1.074 1.874 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.118 2.715 2.453 1.00 0.00 H new ATOM 0 HG SER A 4 -14.107 2.145 -0.124 1.00 0.00 H new ATOM 47 N VAL A 5 -10.344 0.720 0.625 1.00 0.00 N ATOM 48 CA VAL A 5 -9.156 -0.052 0.952 1.00 0.00 C ATOM 49 C VAL A 5 -7.960 0.454 0.172 1.00 0.00 C ATOM 50 O VAL A 5 -6.821 0.325 0.614 1.00 0.00 O ATOM 51 CB VAL A 5 -9.341 -1.517 0.579 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.241 -2.372 1.191 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.720 -2.020 0.982 1.00 0.00 C ATOM 0 H VAL A 5 -10.955 0.270 -0.056 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.994 0.054 2.025 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.268 -1.600 -0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.393 -3.415 0.912 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.272 -2.035 0.824 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.270 -2.279 2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.821 -3.069 0.702 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.844 -1.919 2.060 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.484 -1.433 0.472 1.00 0.00 H new ATOM 63 N PHE A 6 -8.231 1.024 -1.003 1.00 0.00 N ATOM 64 CA PHE A 6 -7.182 1.558 -1.868 1.00 0.00 C ATOM 65 C PHE A 6 -6.131 2.303 -1.047 1.00 0.00 C ATOM 66 O PHE A 6 -4.972 2.414 -1.448 1.00 0.00 O ATOM 67 CB PHE A 6 -7.799 2.481 -2.929 1.00 0.00 C ATOM 68 CG PHE A 6 -7.618 3.950 -2.653 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.955 4.762 -3.559 1.00 0.00 C ATOM 70 CD2 PHE A 6 -8.109 4.515 -1.487 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.786 6.110 -3.308 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.942 5.862 -1.229 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.280 6.660 -2.141 1.00 0.00 C ATOM 0 H PHE A 6 -9.174 1.127 -1.378 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.686 0.728 -2.372 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.357 2.248 -3.898 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.865 2.266 -3.005 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.566 4.336 -4.472 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.628 3.895 -0.771 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.269 6.733 -4.023 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.328 6.290 -0.316 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.149 7.713 -1.942 1.00 0.00 H new ATOM 83 N GLY A 7 -6.551 2.797 0.113 1.00 0.00 N ATOM 84 CA GLY A 7 -5.643 3.512 0.989 1.00 0.00 C ATOM 85 C GLY A 7 -4.606 2.588 1.590 1.00 0.00 C ATOM 86 O GLY A 7 -3.429 2.938 1.687 1.00 0.00 O ATOM 0 H GLY A 7 -7.506 2.714 0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.145 4.304 0.430 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.209 3.993 1.787 1.00 0.00 H new ATOM 90 N ARG A 8 -5.046 1.395 1.981 1.00 0.00 N ATOM 91 CA ARG A 8 -4.154 0.402 2.562 1.00 0.00 C ATOM 92 C ARG A 8 -3.287 -0.223 1.477 1.00 0.00 C ATOM 93 O ARG A 8 -2.072 -0.344 1.631 1.00 0.00 O ATOM 94 CB ARG A 8 -4.957 -0.686 3.278 1.00 0.00 C ATOM 95 CG ARG A 8 -5.349 -0.319 4.700 1.00 0.00 C ATOM 96 CD ARG A 8 -6.714 0.348 4.745 1.00 0.00 C ATOM 97 NE ARG A 8 -6.850 1.238 5.894 1.00 0.00 N ATOM 98 CZ ARG A 8 -8.018 1.664 6.368 1.00 0.00 C ATOM 99 NH1 ARG A 8 -9.154 1.286 5.793 1.00 0.00 N ATOM 100 NH2 ARG A 8 -8.052 2.467 7.422 1.00 0.00 N ATOM 0 H ARG A 8 -6.018 1.094 1.905 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.512 0.899 3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.860 -0.896 2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.371 -1.605 3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.360 -1.216 5.319 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.601 0.351 5.124 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.871 0.914 3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.490 -0.416 4.785 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.999 1.552 6.361 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.134 0.666 4.983 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.046 1.616 6.161 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.183 2.758 7.870 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.947 2.794 7.786 1.00 0.00 H new ATOM 114 N LEU A 9 -3.920 -0.616 0.373 1.00 0.00 N ATOM 115 CA LEU A 9 -3.202 -1.224 -0.743 1.00 0.00 C ATOM 116 C LEU A 9 -2.023 -0.352 -1.176 1.00 0.00 C ATOM 117 O LEU A 9 -0.871 -0.777 -1.127 1.00 0.00 O ATOM 118 CB LEU A 9 -4.148 -1.446 -1.927 1.00 0.00 C ATOM 119 CG LEU A 9 -5.075 -2.659 -1.799 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.510 -2.273 -2.124 1.00 0.00 C ATOM 121 CD2 LEU A 9 -4.608 -3.786 -2.709 1.00 0.00 C ATOM 0 H LEU A 9 -4.926 -0.524 0.229 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.815 -2.187 -0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.759 -0.553 -2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.552 -1.558 -2.833 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.039 -3.010 -0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.153 -3.148 -2.027 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.844 -1.499 -1.433 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.563 -1.895 -3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.278 -4.639 -2.605 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.614 -3.444 -3.744 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.597 -4.083 -2.431 1.00 0.00 H new ATOM 133 N ALA A 10 -2.324 0.876 -1.589 1.00 0.00 N ATOM 134 CA ALA A 10 -1.301 1.828 -2.031 1.00 0.00 C ATOM 135 C ALA A 10 -0.096 1.848 -1.093 1.00 0.00 C ATOM 136 O ALA A 10 1.009 2.217 -1.493 1.00 0.00 O ATOM 137 CB ALA A 10 -1.901 3.220 -2.142 1.00 0.00 C ATOM 0 H ALA A 10 -3.276 1.240 -1.628 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.948 1.503 -3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.134 3.921 -2.471 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.716 3.208 -2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.283 3.530 -1.169 1.00 0.00 H new ATOM 143 N ARG A 11 -0.319 1.453 0.153 1.00 0.00 N ATOM 144 CA ARG A 11 0.733 1.424 1.149 1.00 0.00 C ATOM 145 C ARG A 11 1.462 0.085 1.128 1.00 0.00 C ATOM 146 O ARG A 11 2.690 0.047 1.111 1.00 0.00 O ATOM 147 CB ARG A 11 0.136 1.700 2.536 1.00 0.00 C ATOM 148 CG ARG A 11 1.054 1.353 3.702 1.00 0.00 C ATOM 149 CD ARG A 11 0.451 0.265 4.578 1.00 0.00 C ATOM 150 NE ARG A 11 1.057 -1.040 4.325 1.00 0.00 N ATOM 151 CZ ARG A 11 1.047 -2.047 5.197 1.00 0.00 C ATOM 152 NH1 ARG A 11 0.452 -1.910 6.375 1.00 0.00 N ATOM 153 NH2 ARG A 11 1.628 -3.197 4.886 1.00 0.00 N ATOM 0 H ARG A 11 -1.229 1.146 0.496 1.00 0.00 H new ATOM 0 HA ARG A 11 1.462 2.201 0.917 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.128 2.756 2.600 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.789 1.133 2.638 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.020 1.022 3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.237 2.245 4.301 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.584 0.529 5.627 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.622 0.207 4.397 1.00 0.00 H new ATOM 0 HE ARG A 11 1.516 -1.189 3.426 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.002 -1.029 6.618 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.448 -2.685 7.038 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.082 -3.310 3.980 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.621 -3.969 5.553 1.00 0.00 H new ATOM 167 N ILE A 12 0.711 -1.016 1.129 1.00 0.00 N ATOM 168 CA ILE A 12 1.335 -2.337 1.118 1.00 0.00 C ATOM 169 C ILE A 12 2.225 -2.521 -0.100 1.00 0.00 C ATOM 170 O ILE A 12 3.293 -3.125 -0.007 1.00 0.00 O ATOM 171 CB ILE A 12 0.319 -3.493 1.185 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.527 -3.575 -0.089 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.571 -3.351 2.410 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.298 -4.842 -0.884 1.00 0.00 C ATOM 0 H ILE A 12 -0.309 -1.021 1.137 1.00 0.00 H new ATOM 0 HA ILE A 12 1.940 -2.376 2.024 1.00 0.00 H new ATOM 0 HB ILE A 12 0.882 -4.423 1.267 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.581 -3.509 0.179 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.304 -2.714 -0.720 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.282 -4.176 2.441 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.043 -3.368 3.310 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.113 -2.407 2.358 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.929 -4.833 -1.773 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.749 -4.900 -1.183 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.548 -5.707 -0.270 1.00 0.00 H new ATOM 186 N LEU A 13 1.806 -1.977 -1.238 1.00 0.00 N ATOM 187 CA LEU A 13 2.617 -2.079 -2.446 1.00 0.00 C ATOM 188 C LEU A 13 3.933 -1.368 -2.201 1.00 0.00 C ATOM 189 O LEU A 13 4.985 -1.803 -2.665 1.00 0.00 O ATOM 190 CB LEU A 13 1.920 -1.495 -3.683 1.00 0.00 C ATOM 191 CG LEU A 13 0.882 -0.404 -3.419 1.00 0.00 C ATOM 192 CD1 LEU A 13 1.184 0.834 -4.253 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.515 -0.928 -3.728 1.00 0.00 C ATOM 0 H LEU A 13 0.928 -1.471 -1.349 1.00 0.00 H new ATOM 0 HA LEU A 13 2.780 -3.136 -2.658 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.683 -1.089 -4.347 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.433 -2.310 -4.219 1.00 0.00 H new ATOM 0 HG LEU A 13 0.927 -0.125 -2.366 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.435 1.600 -4.052 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.172 1.215 -3.994 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.162 0.574 -5.311 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.248 -0.144 -3.537 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.568 -1.227 -4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.730 -1.788 -3.093 1.00 0.00 H new ATOM 205 N GLY A 14 3.868 -0.291 -1.425 1.00 0.00 N ATOM 206 CA GLY A 14 5.073 0.433 -1.088 1.00 0.00 C ATOM 207 C GLY A 14 5.928 -0.356 -0.113 1.00 0.00 C ATOM 208 O GLY A 14 7.088 -0.030 0.107 1.00 0.00 O ATOM 0 H GLY A 14 3.009 0.089 -1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.644 0.638 -1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.812 1.397 -0.651 1.00 0.00 H new ATOM 212 N ARG A 15 5.336 -1.405 0.463 1.00 0.00 N ATOM 213 CA ARG A 15 6.017 -2.279 1.422 1.00 0.00 C ATOM 214 C ARG A 15 6.498 -3.555 0.735 1.00 0.00 C ATOM 215 O ARG A 15 6.634 -4.602 1.367 1.00 0.00 O ATOM 216 CB ARG A 15 5.086 -2.627 2.585 1.00 0.00 C ATOM 217 CG ARG A 15 5.039 -1.557 3.664 1.00 0.00 C ATOM 218 CD ARG A 15 4.311 -0.313 3.180 1.00 0.00 C ATOM 219 NE ARG A 15 4.587 0.850 4.021 1.00 0.00 N ATOM 220 CZ ARG A 15 4.130 0.994 5.262 1.00 0.00 C ATOM 221 NH1 ARG A 15 3.383 0.048 5.816 1.00 0.00 N ATOM 222 NH2 ARG A 15 4.424 2.087 5.953 1.00 0.00 N ATOM 0 H ARG A 15 4.369 -1.673 0.277 1.00 0.00 H new ATOM 0 HA ARG A 15 6.883 -1.746 1.815 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.079 -2.787 2.199 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.410 -3.568 3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.539 -1.952 4.549 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.054 -1.294 3.962 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.608 -0.096 2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.238 -0.504 3.167 1.00 0.00 H new ATOM 0 HE ARG A 15 5.165 1.596 3.633 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.156 -0.796 5.290 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.036 0.165 6.768 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.000 2.816 5.533 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.074 2.198 6.905 1.00 0.00 H new ATOM 236 N VAL A 16 6.756 -3.451 -0.561 1.00 0.00 N ATOM 237 CA VAL A 16 7.228 -4.582 -1.351 1.00 0.00 C ATOM 238 C VAL A 16 8.649 -4.291 -1.736 1.00 0.00 C ATOM 239 O VAL A 16 9.564 -5.076 -1.487 1.00 0.00 O ATOM 240 CB VAL A 16 6.347 -4.847 -2.604 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.732 -3.954 -3.780 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.427 -6.313 -3.004 1.00 0.00 C ATOM 0 H VAL A 16 6.645 -2.587 -1.092 1.00 0.00 H new ATOM 0 HA VAL A 16 7.164 -5.494 -0.757 1.00 0.00 H new ATOM 0 HB VAL A 16 5.319 -4.602 -2.336 1.00 0.00 H new ATOM 0 HG11 VAL A 16 6.089 -4.176 -4.631 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.612 -2.908 -3.497 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.771 -4.139 -4.052 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.805 -6.485 -3.883 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.461 -6.571 -3.234 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.072 -6.934 -2.182 1.00 0.00 H new ATOM 252 N ILE A 17 8.827 -3.087 -2.247 1.00 0.00 N ATOM 253 CA ILE A 17 10.125 -2.593 -2.558 1.00 0.00 C ATOM 254 C ILE A 17 10.064 -1.095 -2.396 1.00 0.00 C ATOM 255 O ILE A 17 9.908 -0.343 -3.358 1.00 0.00 O ATOM 256 CB ILE A 17 10.563 -2.948 -3.995 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.584 -4.466 -4.186 1.00 0.00 C ATOM 258 CG2 ILE A 17 11.933 -2.354 -4.298 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.601 -5.169 -3.313 1.00 0.00 C ATOM 0 H ILE A 17 8.068 -2.437 -2.452 1.00 0.00 H new ATOM 0 HA ILE A 17 10.859 -3.050 -1.894 1.00 0.00 H new ATOM 0 HB ILE A 17 9.841 -2.521 -4.691 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.593 -4.865 -3.970 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.797 -4.690 -5.231 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.226 -2.614 -5.315 1.00 0.00 H new ATOM 0 HG22 ILE A 17 11.889 -1.269 -4.199 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.666 -2.753 -3.596 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.561 -6.242 -3.500 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.599 -4.797 -3.545 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.376 -4.975 -2.264 1.00 0.00 H new ATOM 271 N PRO A 18 10.221 -0.657 -1.152 1.00 0.00 N ATOM 272 CA PRO A 18 10.229 0.711 -0.762 1.00 0.00 C ATOM 273 C PRO A 18 11.651 1.238 -0.781 1.00 0.00 C ATOM 274 O PRO A 18 12.594 0.520 -1.115 1.00 0.00 O ATOM 275 CB PRO A 18 9.659 0.696 0.670 1.00 0.00 C ATOM 276 CG PRO A 18 9.548 -0.752 1.031 1.00 0.00 C ATOM 277 CD PRO A 18 10.393 -1.469 0.028 1.00 0.00 C ATOM 0 HA PRO A 18 9.649 1.354 -1.424 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.315 1.225 1.361 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.688 1.188 0.713 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.901 -0.933 2.046 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.513 -1.091 0.989 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.437 -1.521 0.338 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.056 -2.493 -0.130 1.00 0.00 H new ATOM 285 N LYS A 19 11.788 2.480 -0.423 1.00 0.00 N ATOM 286 CA LYS A 19 13.087 3.139 -0.385 1.00 0.00 C ATOM 287 C LYS A 19 13.969 2.541 0.707 1.00 0.00 C ATOM 288 O LYS A 19 15.195 2.534 0.595 1.00 0.00 O ATOM 289 CB LYS A 19 12.915 4.644 -0.162 1.00 0.00 C ATOM 290 CG LYS A 19 12.389 5.004 1.221 1.00 0.00 C ATOM 291 CD LYS A 19 13.332 5.949 1.955 1.00 0.00 C ATOM 292 CE LYS A 19 13.817 5.357 3.270 1.00 0.00 C ATOM 293 NZ LYS A 19 15.302 5.258 3.319 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.009 3.077 -0.146 1.00 0.00 H new ATOM 0 HA LYS A 19 13.577 2.979 -1.346 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.875 5.137 -0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.231 5.038 -0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.408 5.469 1.127 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.256 4.095 1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.189 6.173 1.320 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.823 6.893 2.148 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.467 5.974 4.097 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.382 4.367 3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.609 5.130 4.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.615 4.445 2.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.721 6.130 2.937 1.00 0.00 H new ATOM 307 N VAL A 20 13.337 2.035 1.762 1.00 0.00 N ATOM 308 CA VAL A 20 14.063 1.431 2.871 1.00 0.00 C ATOM 309 C VAL A 20 14.996 2.439 3.534 1.00 0.00 C ATOM 310 O VAL A 20 16.081 2.700 2.972 1.00 0.00 O ATOM 311 CB VAL A 20 14.885 0.214 2.405 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.482 -0.518 3.597 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.024 -0.722 1.571 1.00 0.00 C ATOM 314 OXT VAL A 20 14.634 2.960 4.611 1.00 0.00 O ATOM 0 H VAL A 20 12.323 2.032 1.871 1.00 0.00 H new ATOM 0 HA VAL A 20 13.318 1.102 3.596 1.00 0.00 H new ATOM 0 HB VAL A 20 15.705 0.570 1.781 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.059 -1.374 3.247 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.135 0.158 4.149 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.681 -0.863 4.251 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.620 -1.576 1.250 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.182 -1.071 2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.651 -0.190 0.695 1.00 0.00 H new