USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 154 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 1 VAL N :NH3+ 147:sc= 0.0032 (180deg=-0.153) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -150:sc= -0.955 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.104 -0.004 -1.765 1.00 74.22 N ATOM 2 CA VAL A 1 1.168 -0.623 -2.118 1.00 52.24 C ATOM 3 C VAL A 1 2.305 0.392 -2.070 1.00 35.14 C ATOM 4 O VAL A 1 2.143 1.541 -2.480 1.00 34.24 O ATOM 5 CB VAL A 1 1.115 -1.251 -3.524 1.00 23.34 C ATOM 6 CG1 VAL A 1 0.943 -0.175 -4.584 1.00 55.41 C ATOM 7 CG2 VAL A 1 2.368 -2.074 -3.786 1.00 52.31 C ATOM 0 H1 VAL A 1 -0.872 -0.459 -2.299 1.00 74.22 H new ATOM 0 H2 VAL A 1 -0.275 -0.120 -0.746 1.00 74.22 H new ATOM 0 H3 VAL A 1 -0.074 1.009 -1.998 1.00 74.22 H new ATOM 0 HA VAL A 1 1.353 -1.407 -1.384 1.00 52.24 H new ATOM 0 HB VAL A 1 0.253 -1.916 -3.574 1.00 23.34 H new ATOM 0 HG11 VAL A 1 0.908 -0.638 -5.570 1.00 55.41 H new ATOM 0 HG12 VAL A 1 0.015 0.368 -4.404 1.00 55.41 H new ATOM 0 HG13 VAL A 1 1.783 0.518 -4.538 1.00 55.41 H new ATOM 0 HG21 VAL A 1 2.315 -2.511 -4.783 1.00 52.31 H new ATOM 0 HG22 VAL A 1 3.246 -1.432 -3.718 1.00 52.31 H new ATOM 0 HG23 VAL A 1 2.442 -2.870 -3.045 1.00 52.31 H new ATOM 17 N ALA A 2 3.456 -0.041 -1.566 1.00 35.14 N ATOM 18 CA ALA A 2 4.621 0.829 -1.465 1.00 72.33 C ATOM 19 C ALA A 2 5.797 0.265 -2.256 1.00 35.41 C ATOM 20 O ALA A 2 6.561 1.011 -2.867 1.00 50.32 O ATOM 21 CB ALA A 2 5.009 1.026 -0.007 1.00 74.43 C ATOM 0 H ALA A 2 3.606 -0.989 -1.221 1.00 35.14 H new ATOM 0 HA ALA A 2 4.359 1.797 -1.893 1.00 72.33 H new ATOM 0 HB1 ALA A 2 5.881 1.678 0.053 1.00 74.43 H new ATOM 0 HB2 ALA A 2 4.178 1.481 0.532 1.00 74.43 H new ATOM 0 HB3 ALA A 2 5.247 0.061 0.440 1.00 74.43 H new ATOM 27 N ARG A 3 5.935 -1.057 -2.239 1.00 5.03 N ATOM 28 CA ARG A 3 7.020 -1.721 -2.953 1.00 13.54 C ATOM 29 C ARG A 3 7.068 -1.269 -4.409 1.00 73.14 C ATOM 30 O ARG A 3 8.130 -1.251 -5.030 1.00 1.14 O ATOM 31 CB ARG A 3 6.850 -3.239 -2.884 1.00 30.35 C ATOM 32 CG ARG A 3 5.487 -3.722 -3.352 1.00 12.24 C ATOM 33 CD ARG A 3 5.361 -5.233 -3.237 1.00 41.11 C ATOM 34 NE ARG A 3 4.488 -5.628 -2.135 1.00 4.44 N ATOM 35 CZ ARG A 3 4.304 -6.888 -1.759 1.00 33.24 C ATOM 36 NH1 ARG A 3 4.928 -7.871 -2.393 1.00 51.10 N ATOM 37 NH2 ARG A 3 3.494 -7.168 -0.746 1.00 14.34 N ATOM 0 H ARG A 3 5.310 -1.689 -1.739 1.00 5.03 H new ATOM 0 HA ARG A 3 7.960 -1.446 -2.474 1.00 13.54 H new ATOM 0 HB2 ARG A 3 7.622 -3.710 -3.493 1.00 30.35 H new ATOM 0 HB3 ARG A 3 7.009 -3.567 -1.857 1.00 30.35 H new ATOM 0 HG2 ARG A 3 4.707 -3.245 -2.758 1.00 12.24 H new ATOM 0 HG3 ARG A 3 5.329 -3.420 -4.387 1.00 12.24 H new ATOM 0 HD2 ARG A 3 4.970 -5.636 -4.171 1.00 41.11 H new ATOM 0 HD3 ARG A 3 6.349 -5.669 -3.090 1.00 41.11 H new ATOM 0 HE ARG A 3 3.992 -4.896 -1.626 1.00 4.44 H new ATOM 0 HH11 ARG A 3 5.552 -7.660 -3.172 1.00 51.10 H new ATOM 0 HH12 ARG A 3 4.784 -8.838 -2.102 1.00 51.10 H new ATOM 0 HH21 ARG A 3 3.012 -6.415 -0.255 1.00 14.34 H new ATOM 0 HH22 ARG A 3 3.353 -8.136 -0.458 1.00 14.34 H new ATOM 51 N GLY A 4 5.908 -0.906 -4.950 1.00 4.22 N ATOM 52 CA GLY A 4 5.840 -0.460 -6.329 1.00 62.22 C ATOM 53 C GLY A 4 5.405 0.987 -6.450 1.00 71.33 C ATOM 54 O GLY A 4 5.088 1.457 -7.543 1.00 5.10 O ATOM 0 H GLY A 4 5.015 -0.913 -4.457 1.00 4.22 H new ATOM 0 HA2 GLY A 4 6.817 -0.582 -6.796 1.00 62.22 H new ATOM 0 HA3 GLY A 4 5.143 -1.093 -6.878 1.00 62.22 H new ATOM 58 N TRP A 5 5.387 1.693 -5.326 1.00 11.10 N ATOM 59 CA TRP A 5 4.985 3.095 -5.311 1.00 10.12 C ATOM 60 C TRP A 5 6.138 3.987 -4.865 1.00 1.33 C ATOM 61 O TRP A 5 6.192 5.167 -5.210 1.00 23.21 O ATOM 62 CB TRP A 5 3.783 3.293 -4.385 1.00 65.51 C ATOM 63 CG TRP A 5 2.851 4.373 -4.844 1.00 61.50 C ATOM 64 CD1 TRP A 5 1.734 4.218 -5.615 1.00 45.31 C ATOM 65 CD2 TRP A 5 2.956 5.772 -4.562 1.00 41.31 C ATOM 66 NE1 TRP A 5 1.139 5.438 -5.829 1.00 60.15 N ATOM 67 CE2 TRP A 5 1.869 6.407 -5.193 1.00 54.13 C ATOM 68 CE3 TRP A 5 3.862 6.551 -3.836 1.00 74.23 C ATOM 69 CZ2 TRP A 5 1.665 7.783 -5.120 1.00 64.43 C ATOM 70 CZ3 TRP A 5 3.659 7.916 -3.765 1.00 33.10 C ATOM 71 CH2 TRP A 5 2.567 8.521 -4.403 1.00 65.51 C ATOM 0 H TRP A 5 5.646 1.318 -4.413 1.00 11.10 H new ATOM 0 HA TRP A 5 4.703 3.377 -6.325 1.00 10.12 H new ATOM 0 HB2 TRP A 5 3.232 2.355 -4.311 1.00 65.51 H new ATOM 0 HB3 TRP A 5 4.141 3.533 -3.384 1.00 65.51 H new ATOM 0 HD1 TRP A 5 1.372 3.276 -5.999 1.00 45.31 H new ATOM 0 HE1 TRP A 5 0.291 5.596 -6.373 1.00 60.15 H new ATOM 0 HE3 TRP A 5 4.705 6.094 -3.340 1.00 74.23 H new ATOM 0 HZ2 TRP A 5 0.825 8.251 -5.612 1.00 64.43 H new ATOM 0 HZ3 TRP A 5 4.354 8.527 -3.208 1.00 33.10 H new ATOM 0 HH2 TRP A 5 2.435 9.590 -4.327 1.00 65.51 H new ATOM 82 N GLY A 6 7.060 3.416 -4.095 1.00 74.21 N ATOM 83 CA GLY A 6 8.199 4.175 -3.615 1.00 25.23 C ATOM 84 C GLY A 6 9.274 4.338 -4.671 1.00 62.02 C ATOM 85 O GLY A 6 9.584 5.456 -5.084 1.00 31.25 O ATOM 0 H GLY A 6 7.038 2.441 -3.795 1.00 74.21 H new ATOM 0 HA2 GLY A 6 7.864 5.159 -3.287 1.00 25.23 H new ATOM 0 HA3 GLY A 6 8.623 3.676 -2.743 1.00 25.23 H new ATOM 89 N ARG A 7 9.846 3.221 -5.109 1.00 74.12 N ATOM 90 CA ARG A 7 10.894 3.245 -6.122 1.00 1.41 C ATOM 91 C ARG A 7 10.395 3.902 -7.406 1.00 11.24 C ATOM 92 O ARG A 7 11.143 4.599 -8.091 1.00 42.31 O ATOM 93 CB ARG A 7 11.380 1.825 -6.418 1.00 54.34 C ATOM 94 CG ARG A 7 12.183 1.207 -5.286 1.00 15.25 C ATOM 95 CD ARG A 7 13.595 0.860 -5.729 1.00 30.31 C ATOM 96 NE ARG A 7 14.551 1.907 -5.381 1.00 3.15 N ATOM 97 CZ ARG A 7 15.862 1.796 -5.563 1.00 63.43 C ATOM 98 NH1 ARG A 7 16.370 0.689 -6.088 1.00 41.13 N ATOM 99 NH2 ARG A 7 16.668 2.793 -5.221 1.00 62.40 N ATOM 0 H ARG A 7 9.601 2.288 -4.778 1.00 74.12 H new ATOM 0 HA ARG A 7 11.726 3.833 -5.734 1.00 1.41 H new ATOM 0 HB2 ARG A 7 10.518 1.192 -6.628 1.00 54.34 H new ATOM 0 HB3 ARG A 7 11.992 1.840 -7.320 1.00 54.34 H new ATOM 0 HG2 ARG A 7 12.224 1.901 -4.447 1.00 15.25 H new ATOM 0 HG3 ARG A 7 11.680 0.307 -4.931 1.00 15.25 H new ATOM 0 HD2 ARG A 7 13.900 -0.078 -5.265 1.00 30.31 H new ATOM 0 HD3 ARG A 7 13.608 0.701 -6.807 1.00 30.31 H new ATOM 0 HE ARG A 7 14.192 2.772 -4.976 1.00 3.15 H new ATOM 0 HH11 ARG A 7 15.754 -0.079 -6.353 1.00 41.13 H new ATOM 0 HH12 ARG A 7 17.377 0.606 -6.227 1.00 41.13 H new ATOM 0 HH21 ARG A 7 16.281 3.646 -4.818 1.00 62.40 H new ATOM 0 HH22 ARG A 7 17.675 2.706 -5.361 1.00 62.40 H new ATOM 113 N LYS A 8 9.126 3.674 -7.726 1.00 15.55 N ATOM 114 CA LYS A 8 8.525 4.244 -8.926 1.00 34.31 C ATOM 115 C LYS A 8 8.331 5.749 -8.776 1.00 0.31 C ATOM 116 O LYS A 8 8.752 6.527 -9.633 1.00 42.10 O ATOM 117 CB LYS A 8 7.180 3.572 -9.216 1.00 2.34 C ATOM 118 CG LYS A 8 6.900 3.387 -10.697 1.00 15.22 C ATOM 119 CD LYS A 8 5.480 3.799 -11.051 1.00 64.22 C ATOM 120 CE LYS A 8 5.123 3.398 -12.474 1.00 52.33 C ATOM 121 NZ LYS A 8 3.679 3.060 -12.609 1.00 70.30 N ATOM 0 H LYS A 8 8.493 3.098 -7.171 1.00 15.55 H new ATOM 0 HA LYS A 8 9.202 4.065 -9.761 1.00 34.31 H new ATOM 0 HB2 LYS A 8 7.156 2.599 -8.726 1.00 2.34 H new ATOM 0 HB3 LYS A 8 6.382 4.170 -8.776 1.00 2.34 H new ATOM 0 HG2 LYS A 8 7.607 3.978 -11.279 1.00 15.22 H new ATOM 0 HG3 LYS A 8 7.056 2.343 -10.970 1.00 15.22 H new ATOM 0 HD2 LYS A 8 4.781 3.335 -10.355 1.00 64.22 H new ATOM 0 HD3 LYS A 8 5.374 4.878 -10.938 1.00 64.22 H new ATOM 0 HE2 LYS A 8 5.370 4.213 -13.154 1.00 52.33 H new ATOM 0 HE3 LYS A 8 5.726 2.540 -12.772 1.00 52.33 H new ATOM 0 HZ1 LYS A 8 3.476 2.792 -13.593 1.00 70.30 H new ATOM 0 HZ2 LYS A 8 3.448 2.265 -11.979 1.00 70.30 H new ATOM 0 HZ3 LYS A 8 3.103 3.886 -12.349 1.00 70.30 H new ATOM 135 N CYS A 9 7.694 6.153 -7.683 1.00 14.12 N ATOM 136 CA CYS A 9 7.445 7.566 -7.421 1.00 2.34 C ATOM 137 C CYS A 9 8.177 8.023 -6.163 1.00 25.20 C ATOM 138 O CYS A 9 7.575 8.259 -5.115 1.00 63.14 O ATOM 139 CB CYS A 9 5.945 7.823 -7.273 1.00 52.03 C ATOM 140 SG CYS A 9 5.119 8.281 -8.815 1.00 63.25 S ATOM 0 H CYS A 9 7.340 5.522 -6.964 1.00 14.12 H new ATOM 0 HA CYS A 9 7.822 8.138 -8.268 1.00 2.34 H new ATOM 0 HB2 CYS A 9 5.472 6.927 -6.872 1.00 52.03 H new ATOM 0 HB3 CYS A 9 5.794 8.618 -6.542 1.00 52.03 H new ATOM 0 HG CYS A 9 3.854 8.476 -8.588 1.00 63.25 H new ATOM 146 N PRO A 10 9.509 8.149 -6.266 1.00 52.11 N ATOM 147 CA PRO A 10 10.353 8.577 -5.146 1.00 74.13 C ATOM 148 C PRO A 10 10.143 10.045 -4.790 1.00 73.41 C ATOM 149 O PRO A 10 9.925 10.387 -3.627 1.00 31.20 O ATOM 150 CB PRO A 10 11.774 8.351 -5.667 1.00 2.02 C ATOM 151 CG PRO A 10 11.652 8.433 -7.149 1.00 44.23 C ATOM 152 CD PRO A 10 10.293 7.884 -7.484 1.00 50.41 C ATOM 0 HA PRO A 10 10.127 8.028 -4.232 1.00 74.13 H new ATOM 0 HB2 PRO A 10 12.461 9.106 -5.284 1.00 2.02 H new ATOM 0 HB3 PRO A 10 12.160 7.381 -5.355 1.00 2.02 H new ATOM 0 HG2 PRO A 10 11.752 9.463 -7.492 1.00 44.23 H new ATOM 0 HG3 PRO A 10 12.437 7.856 -7.638 1.00 44.23 H new ATOM 0 HD2 PRO A 10 9.863 8.379 -8.355 1.00 50.41 H new ATOM 0 HD3 PRO A 10 10.335 6.819 -7.711 1.00 50.41 H new ATOM 160 N LEU A 11 10.209 10.908 -5.797 1.00 51.32 N ATOM 161 CA LEU A 11 10.025 12.341 -5.590 1.00 63.42 C ATOM 162 C LEU A 11 8.625 12.640 -5.064 1.00 62.21 C ATOM 163 O LEU A 11 8.368 13.720 -4.532 1.00 41.03 O ATOM 164 CB LEU A 11 10.265 13.100 -6.897 1.00 34.54 C ATOM 165 CG LEU A 11 9.065 13.208 -7.839 1.00 65.11 C ATOM 166 CD1 LEU A 11 8.259 14.461 -7.535 1.00 61.01 C ATOM 167 CD2 LEU A 11 9.525 13.206 -9.290 1.00 4.43 C ATOM 0 H LEU A 11 10.388 10.641 -6.765 1.00 51.32 H new ATOM 0 HA LEU A 11 10.750 12.672 -4.847 1.00 63.42 H new ATOM 0 HB2 LEU A 11 10.602 14.107 -6.653 1.00 34.54 H new ATOM 0 HB3 LEU A 11 11.080 12.613 -7.433 1.00 34.54 H new ATOM 0 HG LEU A 11 8.423 12.341 -7.681 1.00 65.11 H new ATOM 0 HD11 LEU A 11 7.409 14.521 -8.215 1.00 61.01 H new ATOM 0 HD12 LEU A 11 7.899 14.421 -6.507 1.00 61.01 H new ATOM 0 HD13 LEU A 11 8.890 15.340 -7.665 1.00 61.01 H new ATOM 0 HD21 LEU A 11 8.658 13.283 -9.947 1.00 4.43 H new ATOM 0 HD22 LEU A 11 10.188 14.054 -9.463 1.00 4.43 H new ATOM 0 HD23 LEU A 11 10.059 12.279 -9.501 1.00 4.43 H new ATOM 179 N PHE A 12 7.724 11.675 -5.214 1.00 53.02 N ATOM 180 CA PHE A 12 6.349 11.834 -4.753 1.00 45.42 C ATOM 181 C PHE A 12 6.044 10.871 -3.610 1.00 60.43 C ATOM 182 O PHE A 12 4.912 10.793 -3.134 1.00 42.45 O ATOM 183 CB PHE A 12 5.372 11.601 -5.907 1.00 12.31 C ATOM 184 CG PHE A 12 4.578 12.822 -6.276 1.00 44.11 C ATOM 185 CD1 PHE A 12 4.066 13.655 -5.294 1.00 64.14 C ATOM 186 CD2 PHE A 12 4.344 13.136 -7.605 1.00 42.41 C ATOM 187 CE1 PHE A 12 3.336 14.779 -5.631 1.00 2.33 C ATOM 188 CE2 PHE A 12 3.615 14.260 -7.947 1.00 62.55 C ATOM 189 CZ PHE A 12 3.109 15.081 -6.959 1.00 45.32 C ATOM 0 H PHE A 12 7.921 10.775 -5.651 1.00 53.02 H new ATOM 0 HA PHE A 12 6.230 12.854 -4.386 1.00 45.42 H new ATOM 0 HB2 PHE A 12 5.928 11.261 -6.781 1.00 12.31 H new ATOM 0 HB3 PHE A 12 4.685 10.799 -5.635 1.00 12.31 H new ATOM 0 HD1 PHE A 12 4.239 13.423 -4.254 1.00 64.14 H new ATOM 0 HD2 PHE A 12 4.735 12.496 -8.382 1.00 42.41 H new ATOM 0 HE1 PHE A 12 2.943 15.421 -4.856 1.00 2.33 H new ATOM 0 HE2 PHE A 12 3.441 14.496 -8.987 1.00 62.55 H new ATOM 0 HZ PHE A 12 2.537 15.958 -7.224 1.00 45.32 H new ATOM 199 N GLY A 13 7.063 10.136 -3.175 1.00 4.12 N ATOM 200 CA GLY A 13 6.884 9.186 -2.092 1.00 43.52 C ATOM 201 C GLY A 13 6.328 9.834 -0.839 1.00 63.43 C ATOM 202 O GLY A 13 7.074 10.156 0.086 1.00 42.55 O ATOM 0 H GLY A 13 8.009 10.181 -3.553 1.00 4.12 H new ATOM 0 HA2 GLY A 13 6.211 8.392 -2.416 1.00 43.52 H new ATOM 0 HA3 GLY A 13 7.841 8.718 -1.861 1.00 43.52 H new ATOM 206 N LYS A 14 5.014 10.026 -0.808 1.00 31.20 N ATOM 207 CA LYS A 14 4.357 10.639 0.340 1.00 0.21 C ATOM 208 C LYS A 14 4.937 10.107 1.647 1.00 53.40 C ATOM 209 O LYS A 14 5.052 10.839 2.629 1.00 51.41 O ATOM 210 CB LYS A 14 2.850 10.375 0.293 1.00 24.22 C ATOM 211 CG LYS A 14 2.107 11.267 -0.685 1.00 75.14 C ATOM 212 CD LYS A 14 0.789 10.645 -1.116 1.00 72.13 C ATOM 213 CE LYS A 14 -0.393 11.308 -0.425 1.00 62.13 C ATOM 214 NZ LYS A 14 -1.535 10.367 -0.255 1.00 3.43 N ATOM 0 H LYS A 14 4.382 9.766 -1.565 1.00 31.20 H new ATOM 0 HA LYS A 14 4.532 11.714 0.296 1.00 0.21 H new ATOM 0 HB2 LYS A 14 2.680 9.333 0.022 1.00 24.22 H new ATOM 0 HB3 LYS A 14 2.433 10.517 1.290 1.00 24.22 H new ATOM 0 HG2 LYS A 14 1.919 12.237 -0.224 1.00 75.14 H new ATOM 0 HG3 LYS A 14 2.730 11.446 -1.561 1.00 75.14 H new ATOM 0 HD2 LYS A 14 0.678 10.737 -2.196 1.00 72.13 H new ATOM 0 HD3 LYS A 14 0.796 9.580 -0.886 1.00 72.13 H new ATOM 0 HE2 LYS A 14 -0.081 11.681 0.551 1.00 62.13 H new ATOM 0 HE3 LYS A 14 -0.717 12.171 -1.007 1.00 62.13 H new ATOM 0 HZ1 LYS A 14 -2.320 10.856 0.220 1.00 3.43 H new ATOM 0 HZ2 LYS A 14 -1.850 10.031 -1.188 1.00 3.43 H new ATOM 0 HZ3 LYS A 14 -1.234 9.556 0.322 1.00 3.43 H new ATOM 228 N ASN A 15 5.301 8.829 1.651 1.00 43.35 N ATOM 229 CA ASN A 15 5.870 8.200 2.837 1.00 42.11 C ATOM 230 C ASN A 15 6.887 9.120 3.506 1.00 61.12 C ATOM 231 O ASN A 15 6.970 9.185 4.732 1.00 22.45 O ATOM 232 CB ASN A 15 6.533 6.872 2.467 1.00 62.31 C ATOM 233 CG ASN A 15 6.020 5.716 3.304 1.00 14.31 C ATOM 234 OD1 ASN A 15 4.943 5.179 3.046 1.00 73.52 O ATOM 235 ND2 ASN A 15 6.790 5.329 4.314 1.00 42.20 N ATOM 0 H ASN A 15 5.212 8.209 0.846 1.00 43.35 H new ATOM 0 HA ASN A 15 5.060 8.010 3.541 1.00 42.11 H new ATOM 0 HB2 ASN A 15 6.354 6.661 1.413 1.00 62.31 H new ATOM 0 HB3 ASN A 15 7.612 6.959 2.596 1.00 62.31 H new ATOM 0 HD21 ASN A 15 6.496 4.557 4.913 1.00 42.20 H new ATOM 0 HD22 ASN A 15 7.676 5.803 4.491 1.00 42.20 H new ATOM 242 N LYS A 16 7.659 9.831 2.691 1.00 22.11 N ATOM 243 CA LYS A 16 8.670 10.749 3.202 1.00 50.31 C ATOM 244 C LYS A 16 8.361 12.184 2.787 1.00 52.21 C ATOM 245 O LYS A 16 8.560 13.121 3.560 1.00 23.34 O ATOM 246 CB LYS A 16 10.057 10.348 2.694 1.00 33.20 C ATOM 247 CG LYS A 16 11.196 10.912 3.525 1.00 12.23 C ATOM 248 CD LYS A 16 12.527 10.288 3.144 1.00 63.43 C ATOM 249 CE LYS A 16 13.025 9.335 4.220 1.00 1.20 C ATOM 250 NZ LYS A 16 14.205 9.884 4.944 1.00 12.31 N ATOM 0 H LYS A 16 7.604 9.789 1.673 1.00 22.11 H new ATOM 0 HA LYS A 16 8.658 10.693 4.290 1.00 50.31 H new ATOM 0 HB2 LYS A 16 10.130 9.261 2.683 1.00 33.20 H new ATOM 0 HB3 LYS A 16 10.169 10.685 1.664 1.00 33.20 H new ATOM 0 HG2 LYS A 16 11.247 11.992 3.388 1.00 12.23 H new ATOM 0 HG3 LYS A 16 10.999 10.734 4.582 1.00 12.23 H new ATOM 0 HD2 LYS A 16 12.422 9.751 2.201 1.00 63.43 H new ATOM 0 HD3 LYS A 16 13.265 11.074 2.982 1.00 63.43 H new ATOM 0 HE2 LYS A 16 12.222 9.138 4.931 1.00 1.20 H new ATOM 0 HE3 LYS A 16 13.290 8.380 3.765 1.00 1.20 H new ATOM 0 HZ1 LYS A 16 14.514 9.205 5.669 1.00 12.31 H new ATOM 0 HZ2 LYS A 16 14.980 10.048 4.270 1.00 12.31 H new ATOM 0 HZ3 LYS A 16 13.946 10.782 5.399 1.00 12.31 H new ATOM 264 N SER A 17 7.872 12.349 1.562 1.00 35.10 N ATOM 265 CA SER A 17 7.537 13.670 1.044 1.00 51.22 C ATOM 266 C SER A 17 6.635 14.423 2.017 1.00 33.10 C ATOM 267 O SER A 17 7.027 15.445 2.581 1.00 60.35 O ATOM 268 CB SER A 17 6.849 13.548 -0.317 1.00 53.21 C ATOM 269 OG SER A 17 7.382 12.468 -1.063 1.00 70.03 O ATOM 0 H SER A 17 7.699 11.584 0.910 1.00 35.10 H new ATOM 0 HA SER A 17 8.463 14.232 0.926 1.00 51.22 H new ATOM 0 HB2 SER A 17 5.778 13.402 -0.175 1.00 53.21 H new ATOM 0 HB3 SER A 17 6.973 14.476 -0.875 1.00 53.21 H new ATOM 0 HG SER A 17 7.317 12.668 -2.020 1.00 70.03 H new ATOM 275 N ARG A 18 5.424 13.910 2.209 1.00 31.20 N ATOM 276 CA ARG A 18 4.464 14.533 3.113 1.00 45.23 C ATOM 277 C ARG A 18 4.637 14.008 4.535 1.00 52.00 C ATOM 278 O ARG A 18 3.659 13.696 5.215 1.00 52.05 O ATOM 279 CB ARG A 18 3.036 14.274 2.632 1.00 54.05 C ATOM 280 CG ARG A 18 2.718 14.917 1.291 1.00 24.41 C ATOM 281 CD ARG A 18 1.233 14.842 0.975 1.00 12.03 C ATOM 282 NE ARG A 18 0.821 15.879 0.034 1.00 54.53 N ATOM 283 CZ ARG A 18 -0.362 15.896 -0.571 1.00 32.43 C ATOM 284 NH1 ARG A 18 -1.245 14.936 -0.333 1.00 32.45 N ATOM 285 NH2 ARG A 18 -0.664 16.874 -1.415 1.00 20.21 N ATOM 0 H ARG A 18 5.084 13.065 1.751 1.00 31.20 H new ATOM 0 HA ARG A 18 4.649 15.607 3.116 1.00 45.23 H new ATOM 0 HB2 ARG A 18 2.877 13.198 2.556 1.00 54.05 H new ATOM 0 HB3 ARG A 18 2.336 14.648 3.380 1.00 54.05 H new ATOM 0 HG2 ARG A 18 3.037 15.959 1.302 1.00 24.41 H new ATOM 0 HG3 ARG A 18 3.284 14.419 0.504 1.00 24.41 H new ATOM 0 HD2 ARG A 18 1.000 13.862 0.559 1.00 12.03 H new ATOM 0 HD3 ARG A 18 0.661 14.941 1.897 1.00 12.03 H new ATOM 0 HE ARG A 18 1.478 16.632 -0.171 1.00 54.53 H new ATOM 0 HH11 ARG A 18 -1.017 14.183 0.316 1.00 32.45 H new ATOM 0 HH12 ARG A 18 -2.152 14.951 -0.798 1.00 32.45 H new ATOM 0 HH21 ARG A 18 0.012 17.615 -1.600 1.00 20.21 H new ATOM 0 HH22 ARG A 18 -1.573 16.885 -1.878 1.00 20.21 H new TER 299 ARG A 18