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+ -127:sc= -0.513 (180deg=-0.631) 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 -160:sc= -0.0255 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.052 0.370 -2.200 1.00 44.11 N ATOM 2 CA VAL A 1 1.235 -0.316 -2.201 1.00 1.52 C ATOM 3 C VAL A 1 2.388 0.680 -2.149 1.00 4.25 C ATOM 4 O VAL A 1 2.299 1.778 -2.698 1.00 24.13 O ATOM 5 CB VAL A 1 1.396 -1.206 -3.447 1.00 41.23 C ATOM 6 CG1 VAL A 1 0.280 -2.237 -3.515 1.00 54.43 C ATOM 7 CG2 VAL A 1 1.425 -0.356 -4.708 1.00 44.45 C ATOM 0 H1 VAL A 1 -0.649 -0.013 -1.439 1.00 44.11 H new ATOM 0 H2 VAL A 1 0.097 1.387 -2.045 1.00 44.11 H new ATOM 0 H3 VAL A 1 -0.523 0.225 -3.116 1.00 44.11 H new ATOM 0 HA VAL A 1 1.260 -0.944 -1.310 1.00 1.52 H new ATOM 0 HB VAL A 1 2.345 -1.737 -3.372 1.00 41.23 H new ATOM 0 HG11 VAL A 1 0.411 -2.857 -4.402 1.00 54.43 H new ATOM 0 HG12 VAL A 1 0.311 -2.866 -2.625 1.00 54.43 H new ATOM 0 HG13 VAL A 1 -0.683 -1.728 -3.566 1.00 54.43 H new ATOM 0 HG21 VAL A 1 1.539 -1.001 -5.579 1.00 44.45 H new ATOM 0 HG22 VAL A 1 0.493 0.204 -4.791 1.00 44.45 H new ATOM 0 HG23 VAL A 1 2.263 0.339 -4.659 1.00 44.45 H new ATOM 17 N ALA A 2 3.471 0.289 -1.484 1.00 61.05 N ATOM 18 CA ALA A 2 4.644 1.146 -1.362 1.00 53.15 C ATOM 19 C ALA A 2 5.877 0.478 -1.961 1.00 52.01 C ATOM 20 O ALA A 2 6.718 1.139 -2.571 1.00 21.35 O ATOM 21 CB ALA A 2 4.889 1.500 0.097 1.00 51.42 C ATOM 0 H ALA A 2 3.560 -0.616 -1.022 1.00 61.05 H new ATOM 0 HA ALA A 2 4.453 2.063 -1.920 1.00 53.15 H new ATOM 0 HB1 ALA A 2 5.768 2.140 0.173 1.00 51.42 H new ATOM 0 HB2 ALA A 2 4.021 2.026 0.494 1.00 51.42 H new ATOM 0 HB3 ALA A 2 5.054 0.588 0.670 1.00 51.42 H new ATOM 27 N ARG A 3 5.978 -0.835 -1.783 1.00 31.11 N ATOM 28 CA ARG A 3 7.110 -1.592 -2.304 1.00 53.01 C ATOM 29 C ARG A 3 7.315 -1.309 -3.789 1.00 61.24 C ATOM 30 O ARG A 3 8.434 -1.377 -4.296 1.00 3.23 O ATOM 31 CB ARG A 3 6.893 -3.090 -2.084 1.00 61.35 C ATOM 32 CG ARG A 3 5.573 -3.602 -2.638 1.00 24.51 C ATOM 33 CD ARG A 3 4.822 -4.432 -1.608 1.00 51.23 C ATOM 34 NE ARG A 3 3.830 -5.306 -2.228 1.00 53.12 N ATOM 35 CZ ARG A 3 4.137 -6.430 -2.866 1.00 33.12 C ATOM 36 NH1 ARG A 3 5.402 -6.815 -2.966 1.00 55.14 N ATOM 37 NH2 ARG A 3 3.177 -7.172 -3.404 1.00 24.42 N ATOM 0 H ARG A 3 5.290 -1.397 -1.282 1.00 31.11 H new ATOM 0 HA ARG A 3 8.004 -1.279 -1.765 1.00 53.01 H new ATOM 0 HB2 ARG A 3 7.711 -3.639 -2.551 1.00 61.35 H new ATOM 0 HB3 ARG A 3 6.936 -3.302 -1.016 1.00 61.35 H new ATOM 0 HG2 ARG A 3 4.956 -2.759 -2.948 1.00 24.51 H new ATOM 0 HG3 ARG A 3 5.759 -4.205 -3.527 1.00 24.51 H new ATOM 0 HD2 ARG A 3 5.532 -5.034 -1.040 1.00 51.23 H new ATOM 0 HD3 ARG A 3 4.328 -3.769 -0.898 1.00 51.23 H new ATOM 0 HE ARG A 3 2.847 -5.039 -2.168 1.00 53.12 H new ATOM 0 HH11 ARG A 3 6.142 -6.248 -2.552 1.00 55.14 H new ATOM 0 HH12 ARG A 3 5.635 -7.678 -3.456 1.00 55.14 H new ATOM 0 HH21 ARG A 3 2.203 -6.879 -3.328 1.00 24.42 H new ATOM 0 HH22 ARG A 3 3.413 -8.035 -3.894 1.00 24.42 H new ATOM 51 N GLY A 4 6.226 -0.992 -4.483 1.00 34.43 N ATOM 52 CA GLY A 4 6.307 -0.705 -5.903 1.00 5.12 C ATOM 53 C GLY A 4 5.926 0.726 -6.228 1.00 32.43 C ATOM 54 O GLY A 4 5.732 1.074 -7.392 1.00 45.14 O ATOM 0 H GLY A 4 5.288 -0.929 -4.086 1.00 34.43 H new ATOM 0 HA2 GLY A 4 7.322 -0.896 -6.252 1.00 5.12 H new ATOM 0 HA3 GLY A 4 5.650 -1.385 -6.446 1.00 5.12 H new ATOM 58 N TRP A 5 5.816 1.555 -5.197 1.00 14.34 N ATOM 59 CA TRP A 5 5.452 2.956 -5.378 1.00 44.15 C ATOM 60 C TRP A 5 6.579 3.875 -4.919 1.00 64.33 C ATOM 61 O TRP A 5 6.700 5.006 -5.387 1.00 0.23 O ATOM 62 CB TRP A 5 4.171 3.276 -4.608 1.00 13.34 C ATOM 63 CG TRP A 5 3.318 4.312 -5.276 1.00 44.11 C ATOM 64 CD1 TRP A 5 2.280 4.089 -6.135 1.00 1.41 C ATOM 65 CD2 TRP A 5 3.433 5.733 -5.142 1.00 62.12 C ATOM 66 NE1 TRP A 5 1.743 5.286 -6.543 1.00 15.31 N ATOM 67 CE2 TRP A 5 2.431 6.310 -5.947 1.00 64.54 C ATOM 68 CE3 TRP A 5 4.283 6.574 -4.419 1.00 11.11 C ATOM 69 CZ2 TRP A 5 2.260 7.687 -6.049 1.00 13.54 C ATOM 70 CZ3 TRP A 5 4.111 7.941 -4.521 1.00 4.53 C ATOM 71 CH2 TRP A 5 3.106 8.487 -5.330 1.00 11.32 C ATOM 0 H TRP A 5 5.973 1.282 -4.227 1.00 14.34 H new ATOM 0 HA TRP A 5 5.280 3.126 -6.441 1.00 44.15 H new ATOM 0 HB2 TRP A 5 3.591 2.361 -4.487 1.00 13.34 H new ATOM 0 HB3 TRP A 5 4.434 3.622 -3.608 1.00 13.34 H new ATOM 0 HD1 TRP A 5 1.933 3.115 -6.447 1.00 1.41 H new ATOM 0 HE1 TRP A 5 0.959 5.395 -7.186 1.00 15.31 H new ATOM 0 HE3 TRP A 5 5.060 6.163 -3.792 1.00 11.11 H new ATOM 0 HZ2 TRP A 5 1.487 8.110 -6.674 1.00 13.54 H new ATOM 0 HZ3 TRP A 5 4.763 8.600 -3.967 1.00 4.53 H new ATOM 0 HH2 TRP A 5 2.997 9.560 -5.387 1.00 11.32 H new ATOM 82 N GLY A 6 7.404 3.380 -4.001 1.00 35.15 N ATOM 83 CA GLY A 6 8.510 4.170 -3.494 1.00 42.40 C ATOM 84 C GLY A 6 9.682 4.210 -4.455 1.00 12.30 C ATOM 85 O GLY A 6 10.463 5.161 -4.452 1.00 44.51 O ATOM 0 H GLY A 6 7.326 2.446 -3.600 1.00 35.15 H new ATOM 0 HA2 GLY A 6 8.168 5.187 -3.301 1.00 42.40 H new ATOM 0 HA3 GLY A 6 8.840 3.758 -2.540 1.00 42.40 H new ATOM 89 N ARG A 7 9.805 3.174 -5.278 1.00 43.54 N ATOM 90 CA ARG A 7 10.892 3.094 -6.247 1.00 30.20 C ATOM 91 C ARG A 7 10.503 3.771 -7.558 1.00 21.01 C ATOM 92 O ARG A 7 11.340 4.374 -8.230 1.00 11.30 O ATOM 93 CB ARG A 7 11.265 1.633 -6.506 1.00 41.02 C ATOM 94 CG ARG A 7 12.215 1.446 -7.678 1.00 25.14 C ATOM 95 CD ARG A 7 13.405 0.579 -7.297 1.00 23.14 C ATOM 96 NE ARG A 7 14.613 1.371 -7.080 1.00 12.22 N ATOM 97 CZ ARG A 7 15.295 1.954 -8.059 1.00 51.22 C ATOM 98 NH1 ARG A 7 14.890 1.835 -9.316 1.00 70.40 N ATOM 99 NH2 ARG A 7 16.384 2.659 -7.782 1.00 44.23 N ATOM 0 H ARG A 7 9.166 2.379 -5.293 1.00 43.54 H new ATOM 0 HA ARG A 7 11.755 3.615 -5.832 1.00 30.20 H new ATOM 0 HB2 ARG A 7 11.723 1.219 -5.608 1.00 41.02 H new ATOM 0 HB3 ARG A 7 10.355 1.062 -6.692 1.00 41.02 H new ATOM 0 HG2 ARG A 7 11.681 0.988 -8.511 1.00 25.14 H new ATOM 0 HG3 ARG A 7 12.567 2.419 -8.021 1.00 25.14 H new ATOM 0 HD2 ARG A 7 13.171 0.020 -6.391 1.00 23.14 H new ATOM 0 HD3 ARG A 7 13.588 -0.152 -8.085 1.00 23.14 H new ATOM 0 HE ARG A 7 14.951 1.482 -6.124 1.00 12.22 H new ATOM 0 HH11 ARG A 7 14.053 1.295 -9.533 1.00 70.40 H new ATOM 0 HH12 ARG A 7 15.416 2.284 -10.066 1.00 70.40 H new ATOM 0 HH21 ARG A 7 16.698 2.754 -6.816 1.00 44.23 H new ATOM 0 HH22 ARG A 7 16.907 3.106 -8.535 1.00 44.23 H new ATOM 113 N LYS A 8 9.228 3.666 -7.916 1.00 51.42 N ATOM 114 CA LYS A 8 8.726 4.269 -9.146 1.00 23.42 C ATOM 115 C LYS A 8 8.574 5.778 -8.989 1.00 54.24 C ATOM 116 O LYS A 8 9.035 6.549 -9.832 1.00 75.35 O ATOM 117 CB LYS A 8 7.382 3.647 -9.531 1.00 63.53 C ATOM 118 CG LYS A 8 7.267 3.315 -11.009 1.00 22.40 C ATOM 119 CD LYS A 8 6.138 2.333 -11.274 1.00 21.34 C ATOM 120 CE LYS A 8 6.657 1.035 -11.873 1.00 23.44 C ATOM 121 NZ LYS A 8 5.918 -0.150 -11.355 1.00 55.24 N ATOM 0 H LYS A 8 8.523 3.169 -7.372 1.00 51.42 H new ATOM 0 HA LYS A 8 9.449 4.075 -9.938 1.00 23.42 H new ATOM 0 HB2 LYS A 8 7.232 2.737 -8.950 1.00 63.53 H new ATOM 0 HB3 LYS A 8 6.581 4.335 -9.258 1.00 63.53 H new ATOM 0 HG2 LYS A 8 7.095 4.230 -11.576 1.00 22.40 H new ATOM 0 HG3 LYS A 8 8.208 2.893 -11.362 1.00 22.40 H new ATOM 0 HD2 LYS A 8 5.613 2.121 -10.343 1.00 21.34 H new ATOM 0 HD3 LYS A 8 5.414 2.784 -11.952 1.00 21.34 H new ATOM 0 HE2 LYS A 8 6.566 1.074 -12.958 1.00 23.44 H new ATOM 0 HE3 LYS A 8 7.718 0.929 -11.646 1.00 23.44 H new ATOM 0 HZ1 LYS A 8 6.302 -1.015 -11.787 1.00 55.24 H new ATOM 0 HZ2 LYS A 8 6.026 -0.202 -10.322 1.00 55.24 H new ATOM 0 HZ3 LYS A 8 4.910 -0.062 -11.594 1.00 55.24 H new ATOM 135 N CYS A 9 7.926 6.194 -7.907 1.00 20.54 N ATOM 136 CA CYS A 9 7.714 7.612 -7.640 1.00 35.32 C ATOM 137 C CYS A 9 8.411 8.033 -6.350 1.00 75.31 C ATOM 138 O CYS A 9 7.776 8.271 -5.322 1.00 24.41 O ATOM 139 CB CYS A 9 6.218 7.916 -7.548 1.00 54.21 C ATOM 140 SG CYS A 9 5.468 8.414 -9.116 1.00 42.24 S ATOM 0 H CYS A 9 7.538 5.569 -7.200 1.00 20.54 H new ATOM 0 HA CYS A 9 8.143 8.180 -8.465 1.00 35.32 H new ATOM 0 HB2 CYS A 9 5.701 7.032 -7.175 1.00 54.21 H new ATOM 0 HB3 CYS A 9 6.064 8.709 -6.816 1.00 54.21 H new ATOM 0 HG CYS A 9 4.202 8.647 -8.937 1.00 42.24 H new ATOM 146 N PRO A 10 9.748 8.126 -6.403 1.00 35.30 N ATOM 147 CA PRO A 10 10.560 8.517 -5.247 1.00 62.14 C ATOM 148 C PRO A 10 10.375 9.985 -4.878 1.00 73.25 C ATOM 149 O PRO A 10 10.123 10.317 -3.719 1.00 41.34 O ATOM 150 CB PRO A 10 11.994 8.261 -5.719 1.00 12.01 C ATOM 151 CG PRO A 10 11.929 8.366 -7.204 1.00 34.34 C ATOM 152 CD PRO A 10 10.569 7.857 -7.595 1.00 71.32 C ATOM 0 HA PRO A 10 10.286 7.962 -4.350 1.00 62.14 H new ATOM 0 HB2 PRO A 10 12.685 8.993 -5.300 1.00 12.01 H new ATOM 0 HB3 PRO A 10 12.344 7.277 -5.407 1.00 12.01 H new ATOM 0 HG2 PRO A 10 12.068 9.397 -7.529 1.00 34.34 H new ATOM 0 HG3 PRO A 10 12.716 7.775 -7.672 1.00 34.34 H new ATOM 0 HD2 PRO A 10 10.184 8.375 -8.473 1.00 71.32 H new ATOM 0 HD3 PRO A 10 10.592 6.794 -7.836 1.00 71.32 H new ATOM 160 N LEU A 11 10.500 10.860 -5.870 1.00 71.54 N ATOM 161 CA LEU A 11 10.345 12.293 -5.650 1.00 44.31 C ATOM 162 C LEU A 11 8.935 12.622 -5.171 1.00 71.23 C ATOM 163 O LEU A 11 8.686 13.701 -4.634 1.00 50.32 O ATOM 164 CB LEU A 11 10.652 13.063 -6.936 1.00 72.22 C ATOM 165 CG LEU A 11 9.491 13.217 -7.919 1.00 74.41 C ATOM 166 CD1 LEU A 11 8.707 14.487 -7.625 1.00 62.53 C ATOM 167 CD2 LEU A 11 10.002 13.223 -9.352 1.00 63.03 C ATOM 0 H LEU A 11 10.708 10.602 -6.835 1.00 71.54 H new ATOM 0 HA LEU A 11 11.051 12.594 -4.876 1.00 44.31 H new ATOM 0 HB2 LEU A 11 11.006 14.057 -6.665 1.00 72.22 H new ATOM 0 HB3 LEU A 11 11.472 12.561 -7.449 1.00 72.22 H new ATOM 0 HG LEU A 11 8.822 12.365 -7.797 1.00 74.41 H new ATOM 0 HD11 LEU A 11 7.885 14.580 -8.335 1.00 62.53 H new ATOM 0 HD12 LEU A 11 8.308 14.442 -6.612 1.00 62.53 H new ATOM 0 HD13 LEU A 11 9.365 15.351 -7.718 1.00 62.53 H new ATOM 0 HD21 LEU A 11 9.162 13.333 -10.037 1.00 63.03 H new ATOM 0 HD22 LEU A 11 10.693 14.055 -9.488 1.00 63.03 H new ATOM 0 HD23 LEU A 11 10.518 12.285 -9.558 1.00 63.03 H new ATOM 179 N PHE A 12 8.015 11.683 -5.368 1.00 23.23 N ATOM 180 CA PHE A 12 6.629 11.872 -4.955 1.00 25.32 C ATOM 181 C PHE A 12 6.257 10.899 -3.840 1.00 11.24 C ATOM 182 O PHE A 12 5.105 10.842 -3.410 1.00 65.31 O ATOM 183 CB PHE A 12 5.690 11.682 -6.147 1.00 55.22 C ATOM 184 CG PHE A 12 4.942 12.929 -6.525 1.00 35.22 C ATOM 185 CD1 PHE A 12 4.765 13.271 -7.856 1.00 24.41 C ATOM 186 CD2 PHE A 12 4.415 13.759 -5.548 1.00 51.15 C ATOM 187 CE1 PHE A 12 4.077 14.417 -8.207 1.00 23.22 C ATOM 188 CE2 PHE A 12 3.726 14.906 -5.893 1.00 55.23 C ATOM 189 CZ PHE A 12 3.558 15.236 -7.224 1.00 55.20 C ATOM 0 H PHE A 12 8.204 10.784 -5.811 1.00 23.23 H new ATOM 0 HA PHE A 12 6.524 12.889 -4.576 1.00 25.32 H new ATOM 0 HB2 PHE A 12 6.269 11.341 -7.005 1.00 55.22 H new ATOM 0 HB3 PHE A 12 4.973 10.895 -5.913 1.00 55.22 H new ATOM 0 HD1 PHE A 12 5.170 12.634 -8.629 1.00 24.41 H new ATOM 0 HD2 PHE A 12 4.544 13.507 -4.506 1.00 51.15 H new ATOM 0 HE1 PHE A 12 3.946 14.672 -9.248 1.00 23.22 H new ATOM 0 HE2 PHE A 12 3.319 15.544 -5.123 1.00 55.23 H new ATOM 0 HZ PHE A 12 3.022 16.133 -7.495 1.00 55.20 H new ATOM 199 N GLY A 13 7.241 10.135 -3.375 1.00 41.12 N ATOM 200 CA GLY A 13 6.997 9.175 -2.315 1.00 24.40 C ATOM 201 C GLY A 13 6.411 9.818 -1.074 1.00 23.43 C ATOM 202 O GLY A 13 7.129 10.105 -0.116 1.00 24.33 O ATOM 0 H GLY A 13 8.203 10.164 -3.714 1.00 41.12 H new ATOM 0 HA2 GLY A 13 6.317 8.404 -2.677 1.00 24.40 H new ATOM 0 HA3 GLY A 13 7.932 8.679 -2.056 1.00 24.40 H new ATOM 206 N LYS A 14 5.103 10.046 -1.090 1.00 14.35 N ATOM 207 CA LYS A 14 4.419 10.660 0.043 1.00 51.03 C ATOM 208 C LYS A 14 4.919 10.078 1.361 1.00 42.21 C ATOM 209 O LYS A 14 4.992 10.777 2.370 1.00 5.34 O ATOM 210 CB LYS A 14 2.907 10.455 -0.076 1.00 51.42 C ATOM 211 CG LYS A 14 2.136 11.742 -0.316 1.00 70.23 C ATOM 212 CD LYS A 14 0.698 11.627 0.161 1.00 52.34 C ATOM 213 CE LYS A 14 -0.233 12.506 -0.661 1.00 74.40 C ATOM 214 NZ LYS A 14 -1.062 13.393 0.201 1.00 55.24 N ATOM 0 H LYS A 14 4.494 9.815 -1.875 1.00 14.35 H new ATOM 0 HA LYS A 14 4.637 11.728 0.032 1.00 51.03 H new ATOM 0 HB2 LYS A 14 2.706 9.763 -0.894 1.00 51.42 H new ATOM 0 HB3 LYS A 14 2.539 9.986 0.837 1.00 51.42 H new ATOM 0 HG2 LYS A 14 2.628 12.564 0.203 1.00 70.23 H new ATOM 0 HG3 LYS A 14 2.150 11.983 -1.379 1.00 70.23 H new ATOM 0 HD2 LYS A 14 0.373 10.589 0.094 1.00 52.34 H new ATOM 0 HD3 LYS A 14 0.638 11.913 1.211 1.00 52.34 H new ATOM 0 HE2 LYS A 14 0.355 13.114 -1.349 1.00 74.40 H new ATOM 0 HE3 LYS A 14 -0.884 11.877 -1.268 1.00 74.40 H new ATOM 0 HZ1 LYS A 14 -1.683 13.976 -0.396 1.00 55.24 H new ATOM 0 HZ2 LYS A 14 -1.642 12.813 0.840 1.00 55.24 H new ATOM 0 HZ3 LYS A 14 -0.441 14.011 0.762 1.00 55.24 H new ATOM 228 N ASN A 15 5.263 8.795 1.343 1.00 25.42 N ATOM 229 CA ASN A 15 5.758 8.119 2.538 1.00 40.35 C ATOM 230 C ASN A 15 6.762 8.995 3.281 1.00 64.22 C ATOM 231 O ASN A 15 6.806 9.001 4.511 1.00 3.42 O ATOM 232 CB ASN A 15 6.407 6.785 2.163 1.00 54.22 C ATOM 233 CG ASN A 15 5.657 5.597 2.734 1.00 11.23 C ATOM 234 OD1 ASN A 15 4.941 4.898 2.018 1.00 61.44 O ATOM 235 ND2 ASN A 15 5.818 5.364 4.032 1.00 44.44 N ATOM 0 H ASN A 15 5.208 8.202 0.515 1.00 25.42 H new ATOM 0 HA ASN A 15 4.910 7.930 3.196 1.00 40.35 H new ATOM 0 HB2 ASN A 15 6.449 6.697 1.077 1.00 54.22 H new ATOM 0 HB3 ASN A 15 7.435 6.770 2.524 1.00 54.22 H new ATOM 0 HD21 ASN A 15 5.338 4.579 4.473 1.00 44.44 H new ATOM 0 HD22 ASN A 15 6.422 5.970 4.588 1.00 44.44 H new ATOM 242 N LYS A 16 7.568 9.733 2.525 1.00 0.43 N ATOM 243 CA LYS A 16 8.571 10.615 3.110 1.00 23.15 C ATOM 244 C LYS A 16 8.327 12.064 2.702 1.00 42.01 C ATOM 245 O LYS A 16 8.567 12.987 3.480 1.00 14.13 O ATOM 246 CB LYS A 16 9.974 10.182 2.679 1.00 23.32 C ATOM 247 CG LYS A 16 10.316 8.753 3.066 1.00 13.12 C ATOM 248 CD LYS A 16 10.818 8.668 4.498 1.00 41.13 C ATOM 249 CE LYS A 16 9.877 7.852 5.371 1.00 4.31 C ATOM 250 NZ LYS A 16 10.293 6.425 5.452 1.00 65.32 N ATOM 0 H LYS A 16 7.546 9.738 1.505 1.00 0.43 H new ATOM 0 HA LYS A 16 8.492 10.544 4.195 1.00 23.15 H new ATOM 0 HB2 LYS A 16 10.061 10.287 1.598 1.00 23.32 H new ATOM 0 HB3 LYS A 16 10.706 10.855 3.125 1.00 23.32 H new ATOM 0 HG2 LYS A 16 9.434 8.123 2.951 1.00 13.12 H new ATOM 0 HG3 LYS A 16 11.077 8.364 2.389 1.00 13.12 H new ATOM 0 HD2 LYS A 16 11.810 8.217 4.511 1.00 41.13 H new ATOM 0 HD3 LYS A 16 10.919 9.672 4.910 1.00 41.13 H new ATOM 0 HE2 LYS A 16 9.849 8.280 6.373 1.00 4.31 H new ATOM 0 HE3 LYS A 16 8.865 7.913 4.970 1.00 4.31 H new ATOM 0 HZ1 LYS A 16 9.626 5.903 6.056 1.00 65.32 H new ATOM 0 HZ2 LYS A 16 10.295 6.009 4.499 1.00 65.32 H new ATOM 0 HZ3 LYS A 16 11.248 6.364 5.858 1.00 65.32 H new ATOM 264 N SER A 17 7.848 12.256 1.477 1.00 43.21 N ATOM 265 CA SER A 17 7.574 13.594 0.965 1.00 71.55 C ATOM 266 C SER A 17 6.640 14.353 1.901 1.00 14.14 C ATOM 267 O SER A 17 6.975 15.433 2.389 1.00 72.30 O ATOM 268 CB SER A 17 6.956 13.511 -0.433 1.00 25.52 C ATOM 269 OG SER A 17 7.661 12.590 -1.248 1.00 31.23 O ATOM 0 H SER A 17 7.642 11.503 0.821 1.00 43.21 H new ATOM 0 HA SER A 17 8.519 14.134 0.906 1.00 71.55 H new ATOM 0 HB2 SER A 17 5.912 13.208 -0.355 1.00 25.52 H new ATOM 0 HB3 SER A 17 6.968 14.497 -0.898 1.00 25.52 H new ATOM 0 HG SER A 17 7.471 12.776 -2.191 1.00 31.23 H new ATOM 275 N ARG A 18 5.466 13.781 2.148 1.00 32.33 N ATOM 276 CA ARG A 18 4.482 14.403 3.025 1.00 14.33 C ATOM 277 C ARG A 18 4.235 13.544 4.262 1.00 75.12 C ATOM 278 O ARG A 18 5.175 13.126 4.937 1.00 1.34 O ATOM 279 CB ARG A 18 3.167 14.626 2.275 1.00 2.21 C ATOM 280 CG ARG A 18 2.673 16.063 2.326 1.00 70.41 C ATOM 281 CD ARG A 18 1.259 16.146 2.879 1.00 10.02 C ATOM 282 NE ARG A 18 0.604 17.401 2.521 1.00 40.24 N ATOM 283 CZ ARG A 18 -0.631 17.719 2.894 1.00 64.31 C ATOM 284 NH1 ARG A 18 -1.340 16.877 3.633 1.00 12.42 N ATOM 285 NH2 ARG A 18 -1.158 18.880 2.528 1.00 43.11 N ATOM 0 H ARG A 18 5.173 12.887 1.753 1.00 32.33 H new ATOM 0 HA ARG A 18 4.877 15.367 3.346 1.00 14.33 H new ATOM 0 HB2 ARG A 18 3.298 14.333 1.233 1.00 2.21 H new ATOM 0 HB3 ARG A 18 2.403 13.973 2.696 1.00 2.21 H new ATOM 0 HG2 ARG A 18 3.343 16.658 2.947 1.00 70.41 H new ATOM 0 HG3 ARG A 18 2.699 16.494 1.325 1.00 70.41 H new ATOM 0 HD2 ARG A 18 0.672 15.310 2.500 1.00 10.02 H new ATOM 0 HD3 ARG A 18 1.288 16.049 3.964 1.00 10.02 H new ATOM 0 HE ARG A 18 1.123 18.071 1.953 1.00 40.24 H new ATOM 0 HH11 ARG A 18 -0.938 15.984 3.916 1.00 12.42 H new ATOM 0 HH12 ARG A 18 -2.288 17.123 3.918 1.00 12.42 H new ATOM 0 HH21 ARG A 18 -0.615 19.530 1.959 1.00 43.11 H new ATOM 0 HH22 ARG A 18 -2.106 19.123 2.815 1.00 43.11 H new TER 299 ARG A 18