USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 141 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+ 145:sc= -0.365 (180deg=-0.524) USER MOD Single : A 8 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.223) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.054) USER MOD Single : A 15 ASN : amide:sc= -0.982 K(o=-0.98,f=-2.3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -140:sc= -1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.014 0.046 -2.202 1.00 54.03 N ATOM 2 CA VAL A 1 1.317 -0.509 -1.989 1.00 0.41 C ATOM 3 C VAL A 1 2.360 0.597 -1.871 1.00 23.34 C ATOM 4 O VAL A 1 2.203 1.676 -2.441 1.00 25.12 O ATOM 5 CB VAL A 1 1.719 -1.459 -3.133 1.00 2.34 C ATOM 6 CG1 VAL A 1 0.911 -2.746 -3.067 1.00 4.13 C ATOM 7 CG2 VAL A 1 1.540 -0.776 -4.480 1.00 1.40 C ATOM 0 H1 VAL A 1 -0.555 -0.582 -2.830 1.00 54.03 H new ATOM 0 H2 VAL A 1 -0.505 0.130 -1.289 1.00 54.03 H new ATOM 0 H3 VAL A 1 0.068 0.986 -2.639 1.00 54.03 H new ATOM 0 HA VAL A 1 1.280 -1.072 -1.056 1.00 0.41 H new ATOM 0 HB VAL A 1 2.773 -1.713 -3.018 1.00 2.34 H new ATOM 0 HG11 VAL A 1 1.209 -3.405 -3.883 1.00 4.13 H new ATOM 0 HG12 VAL A 1 1.095 -3.243 -2.114 1.00 4.13 H new ATOM 0 HG13 VAL A 1 -0.150 -2.514 -3.157 1.00 4.13 H new ATOM 0 HG21 VAL A 1 1.829 -1.462 -5.277 1.00 1.40 H new ATOM 0 HG22 VAL A 1 0.496 -0.491 -4.607 1.00 1.40 H new ATOM 0 HG23 VAL A 1 2.167 0.114 -4.523 1.00 1.40 H new ATOM 17 N ALA A 2 3.426 0.320 -1.127 1.00 21.45 N ATOM 18 CA ALA A 2 4.497 1.290 -0.935 1.00 62.52 C ATOM 19 C ALA A 2 5.829 0.743 -1.438 1.00 21.23 C ATOM 20 O ALA A 2 6.673 1.493 -1.929 1.00 22.35 O ATOM 21 CB ALA A 2 4.603 1.676 0.533 1.00 42.04 C ATOM 0 H ALA A 2 3.571 -0.568 -0.647 1.00 21.45 H new ATOM 0 HA ALA A 2 4.256 2.180 -1.516 1.00 62.52 H new ATOM 0 HB1 ALA A 2 5.407 2.401 0.661 1.00 42.04 H new ATOM 0 HB2 ALA A 2 3.662 2.116 0.862 1.00 42.04 H new ATOM 0 HB3 ALA A 2 4.817 0.788 1.128 1.00 42.04 H new ATOM 27 N ARG A 3 6.011 -0.568 -1.311 1.00 41.44 N ATOM 28 CA ARG A 3 7.242 -1.214 -1.751 1.00 54.02 C ATOM 29 C ARG A 3 7.490 -0.959 -3.235 1.00 55.40 C ATOM 30 O ARG A 3 8.627 -1.003 -3.702 1.00 20.45 O ATOM 31 CB ARG A 3 7.175 -2.719 -1.486 1.00 22.11 C ATOM 32 CG ARG A 3 5.960 -3.393 -2.102 1.00 63.24 C ATOM 33 CD ARG A 3 6.203 -4.877 -2.332 1.00 40.43 C ATOM 34 NE ARG A 3 6.643 -5.154 -3.697 1.00 71.20 N ATOM 35 CZ ARG A 3 6.998 -6.361 -4.124 1.00 35.13 C ATOM 36 NH1 ARG A 3 6.964 -7.397 -3.297 1.00 12.35 N ATOM 37 NH2 ARG A 3 7.387 -6.534 -5.380 1.00 75.05 N ATOM 0 H ARG A 3 5.322 -1.203 -0.907 1.00 41.44 H new ATOM 0 HA ARG A 3 8.069 -0.788 -1.184 1.00 54.02 H new ATOM 0 HB2 ARG A 3 8.078 -3.189 -1.877 1.00 22.11 H new ATOM 0 HB3 ARG A 3 7.168 -2.890 -0.409 1.00 22.11 H new ATOM 0 HG2 ARG A 3 5.099 -3.261 -1.447 1.00 63.24 H new ATOM 0 HG3 ARG A 3 5.717 -2.912 -3.049 1.00 63.24 H new ATOM 0 HD2 ARG A 3 6.955 -5.234 -1.629 1.00 40.43 H new ATOM 0 HD3 ARG A 3 5.287 -5.431 -2.127 1.00 40.43 H new ATOM 0 HE ARG A 3 6.680 -4.378 -4.358 1.00 71.20 H new ATOM 0 HH11 ARG A 3 6.665 -7.268 -2.330 1.00 12.35 H new ATOM 0 HH12 ARG A 3 7.237 -8.323 -3.627 1.00 12.35 H new ATOM 0 HH21 ARG A 3 7.414 -5.740 -6.020 1.00 75.05 H new ATOM 0 HH22 ARG A 3 7.659 -7.461 -5.706 1.00 75.05 H new ATOM 51 N GLY A 4 6.416 -0.691 -3.972 1.00 35.01 N ATOM 52 CA GLY A 4 6.538 -0.433 -5.395 1.00 33.32 C ATOM 53 C GLY A 4 6.046 0.948 -5.778 1.00 41.41 C ATOM 54 O GLY A 4 6.014 1.298 -6.958 1.00 23.10 O ATOM 0 H GLY A 4 5.464 -0.648 -3.609 1.00 35.01 H new ATOM 0 HA2 GLY A 4 7.581 -0.539 -5.692 1.00 33.32 H new ATOM 0 HA3 GLY A 4 5.972 -1.183 -5.947 1.00 33.32 H new ATOM 58 N TRP A 5 5.661 1.735 -4.780 1.00 14.00 N ATOM 59 CA TRP A 5 5.166 3.086 -5.019 1.00 41.22 C ATOM 60 C TRP A 5 6.125 4.126 -4.449 1.00 32.43 C ATOM 61 O TRP A 5 6.064 5.301 -4.805 1.00 43.53 O ATOM 62 CB TRP A 5 3.778 3.261 -4.400 1.00 62.55 C ATOM 63 CG TRP A 5 2.908 4.220 -5.154 1.00 42.41 C ATOM 64 CD1 TRP A 5 2.005 3.914 -6.132 1.00 4.10 C ATOM 65 CD2 TRP A 5 2.861 5.642 -4.992 1.00 55.24 C ATOM 66 NE1 TRP A 5 1.399 5.060 -6.588 1.00 64.10 N ATOM 67 CE2 TRP A 5 1.906 6.133 -5.904 1.00 52.44 C ATOM 68 CE3 TRP A 5 3.530 6.548 -4.165 1.00 34.11 C ATOM 69 CZ2 TRP A 5 1.607 7.489 -6.011 1.00 11.14 C ATOM 70 CZ3 TRP A 5 3.232 7.893 -4.272 1.00 1.12 C ATOM 71 CH2 TRP A 5 2.277 8.353 -5.188 1.00 42.42 C ATOM 0 H TRP A 5 5.682 1.461 -3.798 1.00 14.00 H new ATOM 0 HA TRP A 5 5.096 3.235 -6.097 1.00 41.22 H new ATOM 0 HB2 TRP A 5 3.283 2.291 -4.355 1.00 62.55 H new ATOM 0 HB3 TRP A 5 3.887 3.611 -3.373 1.00 62.55 H new ATOM 0 HD1 TRP A 5 1.798 2.918 -6.494 1.00 4.10 H new ATOM 0 HE1 TRP A 5 0.687 5.104 -7.317 1.00 64.10 H new ATOM 0 HE3 TRP A 5 4.267 6.203 -3.455 1.00 34.11 H new ATOM 0 HZ2 TRP A 5 0.873 7.846 -6.718 1.00 11.14 H new ATOM 0 HZ3 TRP A 5 3.744 8.602 -3.638 1.00 1.12 H new ATOM 0 HH2 TRP A 5 2.065 9.410 -5.246 1.00 42.42 H new ATOM 82 N GLY A 6 7.010 3.684 -3.560 1.00 70.23 N ATOM 83 CA GLY A 6 7.969 4.589 -2.955 1.00 50.52 C ATOM 84 C GLY A 6 9.257 4.685 -3.749 1.00 12.11 C ATOM 85 O GLY A 6 9.998 5.660 -3.626 1.00 42.35 O ATOM 0 H GLY A 6 7.079 2.715 -3.248 1.00 70.23 H new ATOM 0 HA2 GLY A 6 7.524 5.580 -2.869 1.00 50.52 H new ATOM 0 HA3 GLY A 6 8.194 4.252 -1.943 1.00 50.52 H new ATOM 89 N ARG A 7 9.525 3.670 -4.564 1.00 32.15 N ATOM 90 CA ARG A 7 10.734 3.642 -5.378 1.00 53.40 C ATOM 91 C ARG A 7 10.467 4.216 -6.767 1.00 33.14 C ATOM 92 O ARG A 7 11.277 4.971 -7.305 1.00 33.11 O ATOM 93 CB ARG A 7 11.261 2.211 -5.498 1.00 52.42 C ATOM 94 CG ARG A 7 12.777 2.124 -5.560 1.00 0.01 C ATOM 95 CD ARG A 7 13.235 0.800 -6.151 1.00 42.01 C ATOM 96 NE ARG A 7 13.589 -0.168 -5.117 1.00 34.34 N ATOM 97 CZ ARG A 7 14.031 -1.394 -5.377 1.00 14.40 C ATOM 98 NH1 ARG A 7 14.173 -1.798 -6.632 1.00 1.24 N ATOM 99 NH2 ARG A 7 14.332 -2.217 -4.381 1.00 74.21 N ATOM 0 H ARG A 7 8.921 2.856 -4.678 1.00 32.15 H new ATOM 0 HA ARG A 7 11.487 4.259 -4.887 1.00 53.40 H new ATOM 0 HB2 ARG A 7 10.907 1.630 -4.647 1.00 52.42 H new ATOM 0 HB3 ARG A 7 10.842 1.752 -6.394 1.00 52.42 H new ATOM 0 HG2 ARG A 7 13.165 2.946 -6.161 1.00 0.01 H new ATOM 0 HG3 ARG A 7 13.190 2.239 -4.558 1.00 0.01 H new ATOM 0 HD2 ARG A 7 12.443 0.389 -6.776 1.00 42.01 H new ATOM 0 HD3 ARG A 7 14.096 0.970 -6.798 1.00 42.01 H new ATOM 0 HE ARG A 7 13.492 0.112 -4.141 1.00 34.34 H new ATOM 0 HH11 ARG A 7 13.943 -1.167 -7.400 1.00 1.24 H new ATOM 0 HH12 ARG A 7 14.512 -2.739 -6.829 1.00 1.24 H new ATOM 0 HH21 ARG A 7 14.224 -1.909 -3.415 1.00 74.21 H new ATOM 0 HH22 ARG A 7 14.671 -3.158 -4.582 1.00 74.21 H new ATOM 113 N LYS A 8 9.326 3.852 -7.342 1.00 73.00 N ATOM 114 CA LYS A 8 8.950 4.330 -8.667 1.00 61.24 C ATOM 115 C LYS A 8 8.784 5.846 -8.672 1.00 41.03 C ATOM 116 O LYS A 8 9.432 6.548 -9.450 1.00 13.22 O ATOM 117 CB LYS A 8 7.651 3.662 -9.123 1.00 53.34 C ATOM 118 CG LYS A 8 6.981 4.368 -10.290 1.00 63.10 C ATOM 119 CD LYS A 8 6.359 3.376 -11.258 1.00 54.45 C ATOM 120 CE LYS A 8 6.560 3.807 -12.703 1.00 55.23 C ATOM 121 NZ LYS A 8 6.113 5.209 -12.931 1.00 51.42 N ATOM 0 H LYS A 8 8.645 3.227 -6.911 1.00 73.00 H new ATOM 0 HA LYS A 8 9.749 4.068 -9.361 1.00 61.24 H new ATOM 0 HB2 LYS A 8 7.862 2.631 -9.406 1.00 53.34 H new ATOM 0 HB3 LYS A 8 6.957 3.626 -8.284 1.00 53.34 H new ATOM 0 HG2 LYS A 8 6.212 5.043 -9.915 1.00 63.10 H new ATOM 0 HG3 LYS A 8 7.714 4.980 -10.816 1.00 63.10 H new ATOM 0 HD2 LYS A 8 6.801 2.391 -11.106 1.00 54.45 H new ATOM 0 HD3 LYS A 8 5.293 3.282 -11.050 1.00 54.45 H new ATOM 0 HE2 LYS A 8 7.614 3.714 -12.966 1.00 55.23 H new ATOM 0 HE3 LYS A 8 6.007 3.138 -13.362 1.00 55.23 H new ATOM 0 HZ1 LYS A 8 5.976 5.368 -13.950 1.00 51.42 H new ATOM 0 HZ2 LYS A 8 5.216 5.373 -12.431 1.00 51.42 H new ATOM 0 HZ3 LYS A 8 6.835 5.866 -12.572 1.00 51.42 H new ATOM 135 N CYS A 9 7.915 6.344 -7.800 1.00 50.10 N ATOM 136 CA CYS A 9 7.665 7.778 -7.704 1.00 31.13 C ATOM 137 C CYS A 9 8.216 8.339 -6.397 1.00 50.40 C ATOM 138 O CYS A 9 7.492 8.526 -5.419 1.00 23.55 O ATOM 139 CB CYS A 9 6.166 8.063 -7.803 1.00 74.02 C ATOM 140 SG CYS A 9 5.637 8.682 -9.418 1.00 25.20 S ATOM 0 H CYS A 9 7.372 5.777 -7.149 1.00 50.10 H new ATOM 0 HA CYS A 9 8.176 8.267 -8.533 1.00 31.13 H new ATOM 0 HB2 CYS A 9 5.618 7.148 -7.579 1.00 74.02 H new ATOM 0 HB3 CYS A 9 5.895 8.792 -7.040 1.00 74.02 H new ATOM 0 HG CYS A 9 4.354 8.891 -9.404 1.00 25.20 H new ATOM 146 N PRO A 10 9.529 8.615 -6.378 1.00 34.40 N ATOM 147 CA PRO A 10 10.206 9.158 -5.197 1.00 65.40 C ATOM 148 C PRO A 10 9.800 10.598 -4.907 1.00 3.42 C ATOM 149 O PRO A 10 9.440 10.937 -3.779 1.00 11.52 O ATOM 150 CB PRO A 10 11.688 9.085 -5.574 1.00 42.31 C ATOM 151 CG PRO A 10 11.703 9.124 -7.063 1.00 55.23 C ATOM 152 CD PRO A 10 10.452 8.418 -7.508 1.00 31.40 C ATOM 0 HA PRO A 10 9.954 8.605 -4.292 1.00 65.40 H new ATOM 0 HB2 PRO A 10 12.246 9.920 -5.151 1.00 42.31 H new ATOM 0 HB3 PRO A 10 12.148 8.171 -5.197 1.00 42.31 H new ATOM 0 HG2 PRO A 10 11.722 10.151 -7.426 1.00 55.23 H new ATOM 0 HG3 PRO A 10 12.591 8.630 -7.457 1.00 55.23 H new ATOM 0 HD2 PRO A 10 10.056 8.845 -8.429 1.00 31.40 H new ATOM 0 HD3 PRO A 10 10.634 7.360 -7.699 1.00 31.40 H new ATOM 160 N LEU A 11 9.860 11.443 -5.931 1.00 23.34 N ATOM 161 CA LEU A 11 9.498 12.848 -5.785 1.00 51.35 C ATOM 162 C LEU A 11 8.055 12.993 -5.311 1.00 63.53 C ATOM 163 O LEU A 11 7.664 14.037 -4.790 1.00 34.10 O ATOM 164 CB LEU A 11 9.686 13.584 -7.114 1.00 22.35 C ATOM 165 CG LEU A 11 8.521 13.497 -8.100 1.00 11.12 C ATOM 166 CD1 LEU A 11 7.548 14.645 -7.879 1.00 30.14 C ATOM 167 CD2 LEU A 11 9.034 13.499 -9.533 1.00 34.34 C ATOM 0 H LEU A 11 10.156 11.179 -6.871 1.00 23.34 H new ATOM 0 HA LEU A 11 10.154 13.290 -5.035 1.00 51.35 H new ATOM 0 HB2 LEU A 11 9.877 14.636 -6.900 1.00 22.35 H new ATOM 0 HB3 LEU A 11 10.578 13.191 -7.601 1.00 22.35 H new ATOM 0 HG LEU A 11 7.992 12.560 -7.926 1.00 11.12 H new ATOM 0 HD11 LEU A 11 6.725 14.567 -8.590 1.00 30.14 H new ATOM 0 HD12 LEU A 11 7.156 14.599 -6.863 1.00 30.14 H new ATOM 0 HD13 LEU A 11 8.065 15.593 -8.025 1.00 30.14 H new ATOM 0 HD21 LEU A 11 8.191 13.437 -10.221 1.00 34.34 H new ATOM 0 HD22 LEU A 11 9.588 14.419 -9.720 1.00 34.34 H new ATOM 0 HD23 LEU A 11 9.691 12.643 -9.685 1.00 34.34 H new ATOM 179 N PHE A 12 7.270 11.937 -5.494 1.00 35.51 N ATOM 180 CA PHE A 12 5.870 11.945 -5.084 1.00 22.23 C ATOM 181 C PHE A 12 5.622 10.926 -3.975 1.00 44.10 C ATOM 182 O PHE A 12 4.488 10.726 -3.543 1.00 71.33 O ATOM 183 CB PHE A 12 4.964 11.644 -6.280 1.00 3.33 C ATOM 184 CG PHE A 12 4.066 12.788 -6.653 1.00 54.33 C ATOM 185 CD1 PHE A 12 3.862 13.121 -7.983 1.00 3.22 C ATOM 186 CD2 PHE A 12 3.425 13.531 -5.675 1.00 15.01 C ATOM 187 CE1 PHE A 12 3.036 14.173 -8.330 1.00 54.21 C ATOM 188 CE2 PHE A 12 2.596 14.584 -6.016 1.00 65.42 C ATOM 189 CZ PHE A 12 2.403 14.906 -7.345 1.00 73.13 C ATOM 0 H PHE A 12 7.579 11.065 -5.923 1.00 35.51 H new ATOM 0 HA PHE A 12 5.636 12.938 -4.700 1.00 22.23 H new ATOM 0 HB2 PHE A 12 5.583 11.383 -7.138 1.00 3.33 H new ATOM 0 HB3 PHE A 12 4.352 10.771 -6.052 1.00 3.33 H new ATOM 0 HD1 PHE A 12 4.355 12.551 -8.757 1.00 3.22 H new ATOM 0 HD2 PHE A 12 3.575 13.285 -4.634 1.00 15.01 H new ATOM 0 HE1 PHE A 12 2.885 14.422 -9.370 1.00 54.21 H new ATOM 0 HE2 PHE A 12 2.100 15.154 -5.244 1.00 65.42 H new ATOM 0 HZ PHE A 12 1.758 15.730 -7.614 1.00 73.13 H new ATOM 199 N GLY A 13 6.694 10.284 -3.519 1.00 12.22 N ATOM 200 CA GLY A 13 6.572 9.293 -2.465 1.00 43.54 C ATOM 201 C GLY A 13 5.903 9.847 -1.223 1.00 50.22 C ATOM 202 O GLY A 13 6.573 10.209 -0.256 1.00 44.21 O ATOM 0 H GLY A 13 7.644 10.432 -3.860 1.00 12.22 H new ATOM 0 HA2 GLY A 13 5.998 8.443 -2.834 1.00 43.54 H new ATOM 0 HA3 GLY A 13 7.563 8.920 -2.205 1.00 43.54 H new ATOM 206 N LYS A 14 4.576 9.915 -1.248 1.00 42.34 N ATOM 207 CA LYS A 14 3.814 10.429 -0.116 1.00 43.35 C ATOM 208 C LYS A 14 4.416 9.958 1.203 1.00 2.05 C ATOM 209 O LYS A 14 4.474 10.712 2.174 1.00 31.30 O ATOM 210 CB LYS A 14 2.354 9.981 -0.212 1.00 63.03 C ATOM 211 CG LYS A 14 2.178 8.473 -0.178 1.00 35.24 C ATOM 212 CD LYS A 14 1.875 7.979 1.227 1.00 4.03 C ATOM 213 CE LYS A 14 2.244 6.513 1.394 1.00 23.12 C ATOM 214 NZ LYS A 14 1.531 5.647 0.415 1.00 22.41 N ATOM 0 H LYS A 14 4.006 9.620 -2.041 1.00 42.34 H new ATOM 0 HA LYS A 14 3.856 11.518 -0.146 1.00 43.35 H new ATOM 0 HB2 LYS A 14 1.792 10.423 0.611 1.00 63.03 H new ATOM 0 HB3 LYS A 14 1.924 10.368 -1.136 1.00 63.03 H new ATOM 0 HG2 LYS A 14 1.368 8.185 -0.849 1.00 35.24 H new ATOM 0 HG3 LYS A 14 3.084 7.992 -0.547 1.00 35.24 H new ATOM 0 HD2 LYS A 14 2.426 8.579 1.951 1.00 4.03 H new ATOM 0 HD3 LYS A 14 0.815 8.115 1.441 1.00 4.03 H new ATOM 0 HE2 LYS A 14 3.320 6.393 1.269 1.00 23.12 H new ATOM 0 HE3 LYS A 14 2.003 6.191 2.407 1.00 23.12 H new ATOM 0 HZ1 LYS A 14 1.675 4.648 0.666 1.00 22.41 H new ATOM 0 HZ2 LYS A 14 0.515 5.866 0.434 1.00 22.41 H new ATOM 0 HZ3 LYS A 14 1.905 5.821 -0.540 1.00 22.41 H new ATOM 228 N ASN A 15 4.865 8.707 1.231 1.00 14.11 N ATOM 229 CA ASN A 15 5.463 8.136 2.432 1.00 2.11 C ATOM 230 C ASN A 15 6.358 9.155 3.131 1.00 13.33 C ATOM 231 O ASN A 15 6.339 9.278 4.356 1.00 32.13 O ATOM 232 CB ASN A 15 6.273 6.887 2.079 1.00 4.20 C ATOM 233 CG ASN A 15 7.492 7.208 1.235 1.00 32.10 C ATOM 234 OD1 ASN A 15 8.555 7.537 1.760 1.00 3.34 O ATOM 235 ND2 ASN A 15 7.341 7.113 -0.081 1.00 24.10 N ATOM 0 H ASN A 15 4.826 8.070 0.436 1.00 14.11 H new ATOM 0 HA ASN A 15 4.658 7.859 3.112 1.00 2.11 H new ATOM 0 HB2 ASN A 15 6.590 6.391 2.997 1.00 4.20 H new ATOM 0 HB3 ASN A 15 5.637 6.185 1.541 1.00 4.20 H new ATOM 0 HD21 ASN A 15 8.125 7.317 -0.700 1.00 24.10 H new ATOM 0 HD22 ASN A 15 6.441 6.836 -0.472 1.00 24.10 H new ATOM 242 N LYS A 16 7.141 9.885 2.344 1.00 14.54 N ATOM 243 CA LYS A 16 8.042 10.896 2.886 1.00 74.03 C ATOM 244 C LYS A 16 7.585 12.298 2.494 1.00 31.25 C ATOM 245 O LYS A 16 7.666 13.232 3.291 1.00 3.45 O ATOM 246 CB LYS A 16 9.469 10.656 2.388 1.00 33.30 C ATOM 247 CG LYS A 16 10.532 11.315 3.249 1.00 42.44 C ATOM 248 CD LYS A 16 11.931 10.923 2.805 1.00 44.14 C ATOM 249 CE LYS A 16 12.868 10.760 3.992 1.00 33.30 C ATOM 250 NZ LYS A 16 13.650 9.495 3.911 1.00 4.44 N ATOM 0 H LYS A 16 7.170 9.796 1.328 1.00 14.54 H new ATOM 0 HA LYS A 16 8.025 10.817 3.973 1.00 74.03 H new ATOM 0 HB2 LYS A 16 9.657 9.583 2.352 1.00 33.30 H new ATOM 0 HB3 LYS A 16 9.557 11.030 1.368 1.00 33.30 H new ATOM 0 HG2 LYS A 16 10.423 12.398 3.197 1.00 42.44 H new ATOM 0 HG3 LYS A 16 10.386 11.029 4.291 1.00 42.44 H new ATOM 0 HD2 LYS A 16 11.887 9.990 2.244 1.00 44.14 H new ATOM 0 HD3 LYS A 16 12.326 11.683 2.130 1.00 44.14 H new ATOM 0 HE2 LYS A 16 13.552 11.608 4.034 1.00 33.30 H new ATOM 0 HE3 LYS A 16 12.289 10.771 4.916 1.00 33.30 H new ATOM 0 HZ1 LYS A 16 14.277 9.421 4.738 1.00 4.44 H new ATOM 0 HZ2 LYS A 16 12.999 8.684 3.896 1.00 4.44 H new ATOM 0 HZ3 LYS A 16 14.222 9.495 3.042 1.00 4.44 H new ATOM 264 N SER A 17 7.103 12.436 1.263 1.00 1.45 N ATOM 265 CA SER A 17 6.635 13.725 0.766 1.00 24.12 C ATOM 266 C SER A 17 5.632 14.348 1.732 1.00 51.12 C ATOM 267 O SER A 17 5.828 15.464 2.213 1.00 54.32 O ATOM 268 CB SER A 17 5.998 13.561 -0.615 1.00 14.52 C ATOM 269 OG SER A 17 6.660 12.560 -1.367 1.00 71.31 O ATOM 0 H SER A 17 7.026 11.672 0.592 1.00 1.45 H new ATOM 0 HA SER A 17 7.495 14.390 0.685 1.00 24.12 H new ATOM 0 HB2 SER A 17 4.945 13.301 -0.505 1.00 14.52 H new ATOM 0 HB3 SER A 17 6.037 14.509 -1.152 1.00 14.52 H new ATOM 0 HG SER A 17 6.738 12.849 -2.300 1.00 71.31 H new