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+ 136:sc= -0.0194 (180deg=-0.211) 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=-0.00241 X(o=-0.0024,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= -1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.462 1.589 -0.199 1.00 32.42 N ATOM 2 CA VAL A 1 2.551 0.776 -0.727 1.00 70.20 C ATOM 3 C VAL A 1 3.699 1.649 -1.220 1.00 42.12 C ATOM 4 O VAL A 1 3.483 2.646 -1.908 1.00 52.31 O ATOM 5 CB VAL A 1 2.071 -0.123 -1.882 1.00 43.02 C ATOM 6 CG1 VAL A 1 1.583 0.722 -3.049 1.00 65.12 C ATOM 7 CG2 VAL A 1 3.183 -1.063 -2.322 1.00 63.21 C ATOM 0 H1 VAL A 1 0.554 1.220 -0.546 1.00 32.42 H new ATOM 0 H2 VAL A 1 1.475 1.554 0.840 1.00 32.42 H new ATOM 0 H3 VAL A 1 1.579 2.573 -0.514 1.00 32.42 H new ATOM 0 HA VAL A 1 2.902 0.147 0.091 1.00 70.20 H new ATOM 0 HB VAL A 1 1.235 -0.726 -1.527 1.00 43.02 H new ATOM 0 HG11 VAL A 1 1.248 0.070 -3.855 1.00 65.12 H new ATOM 0 HG12 VAL A 1 0.754 1.350 -2.722 1.00 65.12 H new ATOM 0 HG13 VAL A 1 2.397 1.353 -3.407 1.00 65.12 H new ATOM 0 HG21 VAL A 1 2.827 -1.691 -3.139 1.00 63.21 H new ATOM 0 HG22 VAL A 1 4.040 -0.480 -2.660 1.00 63.21 H new ATOM 0 HG23 VAL A 1 3.480 -1.693 -1.483 1.00 63.21 H new ATOM 17 N ALA A 2 4.921 1.267 -0.864 1.00 62.11 N ATOM 18 CA ALA A 2 6.105 2.014 -1.273 1.00 35.45 C ATOM 19 C ALA A 2 7.046 1.142 -2.096 1.00 64.12 C ATOM 20 O ALA A 2 7.669 1.612 -3.048 1.00 40.35 O ATOM 21 CB ALA A 2 6.826 2.567 -0.053 1.00 1.51 C ATOM 0 H ALA A 2 5.117 0.445 -0.293 1.00 62.11 H new ATOM 0 HA ALA A 2 5.782 2.846 -1.899 1.00 35.45 H new ATOM 0 HB1 ALA A 2 7.708 3.122 -0.372 1.00 1.51 H new ATOM 0 HB2 ALA A 2 6.157 3.231 0.495 1.00 1.51 H new ATOM 0 HB3 ALA A 2 7.130 1.744 0.594 1.00 1.51 H new ATOM 27 N ARG A 3 7.146 -0.130 -1.723 1.00 45.31 N ATOM 28 CA ARG A 3 8.014 -1.066 -2.427 1.00 24.33 C ATOM 29 C ARG A 3 7.716 -1.065 -3.923 1.00 43.42 C ATOM 30 O ARG A 3 8.596 -1.329 -4.742 1.00 13.21 O ATOM 31 CB ARG A 3 7.841 -2.478 -1.863 1.00 14.32 C ATOM 32 CG ARG A 3 6.427 -3.019 -2.001 1.00 61.11 C ATOM 33 CD ARG A 3 6.324 -4.446 -1.485 1.00 40.14 C ATOM 34 NE ARG A 3 5.000 -4.737 -0.942 1.00 23.15 N ATOM 35 CZ ARG A 3 3.947 -5.037 -1.693 1.00 32.31 C ATOM 36 NH1 ARG A 3 4.062 -5.086 -3.013 1.00 1.11 N ATOM 37 NH2 ARG A 3 2.775 -5.290 -1.124 1.00 60.10 N ATOM 0 H ARG A 3 6.637 -0.536 -0.938 1.00 45.31 H new ATOM 0 HA ARG A 3 9.046 -0.746 -2.279 1.00 24.33 H new ATOM 0 HB2 ARG A 3 8.530 -3.151 -2.373 1.00 14.32 H new ATOM 0 HB3 ARG A 3 8.119 -2.476 -0.809 1.00 14.32 H new ATOM 0 HG2 ARG A 3 5.737 -2.381 -1.450 1.00 61.11 H new ATOM 0 HG3 ARG A 3 6.124 -2.987 -3.048 1.00 61.11 H new ATOM 0 HD2 ARG A 3 6.544 -5.141 -2.295 1.00 40.14 H new ATOM 0 HD3 ARG A 3 7.076 -4.607 -0.713 1.00 40.14 H new ATOM 0 HE ARG A 3 4.877 -4.708 0.070 1.00 23.15 H new ATOM 0 HH11 ARG A 3 4.961 -4.893 -3.454 1.00 1.11 H new ATOM 0 HH12 ARG A 3 3.251 -5.317 -3.587 1.00 1.11 H new ATOM 0 HH21 ARG A 3 2.683 -5.254 -0.109 1.00 60.10 H new ATOM 0 HH22 ARG A 3 1.967 -5.520 -1.702 1.00 60.10 H new ATOM 51 N GLY A 4 6.469 -0.765 -4.273 1.00 31.22 N ATOM 52 CA GLY A 4 6.077 -0.735 -5.670 1.00 32.43 C ATOM 53 C GLY A 4 5.626 0.641 -6.116 1.00 53.11 C ATOM 54 O GLY A 4 5.177 0.817 -7.249 1.00 4.41 O ATOM 0 H GLY A 4 5.723 -0.542 -3.614 1.00 31.22 H new ATOM 0 HA2 GLY A 4 6.916 -1.056 -6.287 1.00 32.43 H new ATOM 0 HA3 GLY A 4 5.270 -1.449 -5.833 1.00 32.43 H new ATOM 58 N TRP A 5 5.743 1.618 -5.224 1.00 53.12 N ATOM 59 CA TRP A 5 5.341 2.986 -5.532 1.00 44.13 C ATOM 60 C TRP A 5 6.523 3.941 -5.406 1.00 40.43 C ATOM 61 O TRP A 5 6.927 4.575 -6.380 1.00 3.51 O ATOM 62 CB TRP A 5 4.210 3.429 -4.603 1.00 41.12 C ATOM 63 CG TRP A 5 3.232 4.357 -5.258 1.00 44.23 C ATOM 64 CD1 TRP A 5 2.064 4.014 -5.877 1.00 22.45 C ATOM 65 CD2 TRP A 5 3.340 5.781 -5.362 1.00 13.14 C ATOM 66 NE1 TRP A 5 1.439 5.138 -6.358 1.00 14.30 N ATOM 67 CE2 TRP A 5 2.200 6.236 -6.054 1.00 63.52 C ATOM 68 CE3 TRP A 5 4.286 6.717 -4.935 1.00 32.33 C ATOM 69 CZ2 TRP A 5 1.985 7.583 -6.329 1.00 41.32 C ATOM 70 CZ3 TRP A 5 4.071 8.054 -5.209 1.00 31.04 C ATOM 71 CH2 TRP A 5 2.928 8.477 -5.900 1.00 11.43 C ATOM 0 H TRP A 5 6.113 1.489 -4.282 1.00 53.12 H new ATOM 0 HA TRP A 5 4.985 3.011 -6.562 1.00 44.13 H new ATOM 0 HB2 TRP A 5 3.679 2.548 -4.243 1.00 41.12 H new ATOM 0 HB3 TRP A 5 4.638 3.921 -3.730 1.00 41.12 H new ATOM 0 HD1 TRP A 5 1.687 3.007 -5.974 1.00 22.45 H new ATOM 0 HE1 TRP A 5 0.551 5.153 -6.860 1.00 14.30 H new ATOM 0 HE3 TRP A 5 5.169 6.401 -4.400 1.00 32.33 H new ATOM 0 HZ2 TRP A 5 1.105 7.911 -6.862 1.00 41.32 H new ATOM 0 HZ3 TRP A 5 4.796 8.786 -4.885 1.00 31.04 H new ATOM 0 HH2 TRP A 5 2.788 9.529 -6.098 1.00 11.43 H new ATOM 82 N GLY A 6 7.074 4.039 -4.200 1.00 15.51 N ATOM 83 CA GLY A 6 8.204 4.920 -3.970 1.00 12.13 C ATOM 84 C GLY A 6 9.332 4.685 -4.954 1.00 62.41 C ATOM 85 O GLY A 6 9.990 5.629 -5.391 1.00 64.44 O ATOM 0 H GLY A 6 6.758 3.524 -3.378 1.00 15.51 H new ATOM 0 HA2 GLY A 6 7.873 5.956 -4.042 1.00 12.13 H new ATOM 0 HA3 GLY A 6 8.575 4.773 -2.955 1.00 12.13 H new ATOM 89 N ARG A 7 9.558 3.422 -5.302 1.00 54.05 N ATOM 90 CA ARG A 7 10.616 3.065 -6.239 1.00 43.32 C ATOM 91 C ARG A 7 10.470 3.840 -7.546 1.00 32.42 C ATOM 92 O ARG A 7 11.433 4.420 -8.048 1.00 33.31 O ATOM 93 CB ARG A 7 10.593 1.562 -6.520 1.00 30.44 C ATOM 94 CG ARG A 7 11.920 1.015 -7.019 1.00 23.41 C ATOM 95 CD ARG A 7 11.922 -0.506 -7.044 1.00 2.14 C ATOM 96 NE ARG A 7 12.068 -1.031 -8.399 1.00 31.14 N ATOM 97 CZ ARG A 7 13.220 -1.051 -9.059 1.00 23.41 C ATOM 98 NH1 ARG A 7 14.322 -0.579 -8.492 1.00 14.13 N ATOM 99 NH2 ARG A 7 13.273 -1.546 -10.289 1.00 52.22 N ATOM 0 H ARG A 7 9.022 2.629 -4.949 1.00 54.05 H new ATOM 0 HA ARG A 7 11.572 3.328 -5.785 1.00 43.32 H new ATOM 0 HB2 ARG A 7 10.312 1.035 -5.608 1.00 30.44 H new ATOM 0 HB3 ARG A 7 9.821 1.351 -7.260 1.00 30.44 H new ATOM 0 HG2 ARG A 7 12.119 1.397 -8.021 1.00 23.41 H new ATOM 0 HG3 ARG A 7 12.726 1.370 -6.377 1.00 23.41 H new ATOM 0 HD2 ARG A 7 12.736 -0.878 -6.422 1.00 2.14 H new ATOM 0 HD3 ARG A 7 10.994 -0.877 -6.610 1.00 2.14 H new ATOM 0 HE ARG A 7 11.240 -1.403 -8.864 1.00 31.14 H new ATOM 0 HH11 ARG A 7 14.286 -0.199 -7.546 1.00 14.13 H new ATOM 0 HH12 ARG A 7 15.205 -0.596 -9.002 1.00 14.13 H new ATOM 0 HH21 ARG A 7 12.428 -1.912 -10.728 1.00 52.22 H new ATOM 0 HH22 ARG A 7 14.158 -1.561 -10.795 1.00 52.22 H new ATOM 113 N LYS A 8 9.259 3.844 -8.092 1.00 73.03 N ATOM 114 CA LYS A 8 8.984 4.547 -9.340 1.00 22.20 C ATOM 115 C LYS A 8 8.846 6.047 -9.100 1.00 64.14 C ATOM 116 O LYS A 8 9.472 6.855 -9.788 1.00 72.11 O ATOM 117 CB LYS A 8 7.708 4.003 -9.985 1.00 55.23 C ATOM 118 CG LYS A 8 7.932 2.754 -10.820 1.00 42.53 C ATOM 119 CD LYS A 8 7.586 2.990 -12.281 1.00 12.42 C ATOM 120 CE LYS A 8 8.773 3.544 -13.053 1.00 5.41 C ATOM 121 NZ LYS A 8 9.182 2.642 -14.165 1.00 11.11 N ATOM 0 H LYS A 8 8.451 3.368 -7.690 1.00 73.03 H new ATOM 0 HA LYS A 8 9.824 4.381 -10.015 1.00 22.20 H new ATOM 0 HB2 LYS A 8 6.982 3.781 -9.203 1.00 55.23 H new ATOM 0 HB3 LYS A 8 7.271 4.778 -10.615 1.00 55.23 H new ATOM 0 HG2 LYS A 8 8.973 2.442 -10.738 1.00 42.53 H new ATOM 0 HG3 LYS A 8 7.323 1.939 -10.428 1.00 42.53 H new ATOM 0 HD2 LYS A 8 7.261 2.054 -12.735 1.00 12.42 H new ATOM 0 HD3 LYS A 8 6.749 3.685 -12.350 1.00 12.42 H new ATOM 0 HE2 LYS A 8 8.519 4.524 -13.456 1.00 5.41 H new ATOM 0 HE3 LYS A 8 9.613 3.687 -12.374 1.00 5.41 H new ATOM 0 HZ1 LYS A 8 9.994 3.055 -14.666 1.00 11.11 H new ATOM 0 HZ2 LYS A 8 9.449 1.714 -13.779 1.00 11.11 H new ATOM 0 HZ3 LYS A 8 8.389 2.526 -14.827 1.00 11.11 H new ATOM 135 N CYS A 9 8.026 6.412 -8.122 1.00 10.04 N ATOM 136 CA CYS A 9 7.807 7.816 -7.791 1.00 60.31 C ATOM 137 C CYS A 9 8.367 8.143 -6.411 1.00 32.05 C ATOM 138 O CYS A 9 7.631 8.288 -5.434 1.00 4.41 O ATOM 139 CB CYS A 9 6.315 8.146 -7.841 1.00 54.21 C ATOM 140 SG CYS A 9 5.742 8.732 -9.453 1.00 32.20 S ATOM 0 H CYS A 9 7.501 5.756 -7.544 1.00 10.04 H new ATOM 0 HA CYS A 9 8.331 8.424 -8.529 1.00 60.31 H new ATOM 0 HB2 CYS A 9 5.748 7.256 -7.567 1.00 54.21 H new ATOM 0 HB3 CYS A 9 6.097 8.907 -7.091 1.00 54.21 H new ATOM 0 HG CYS A 9 4.468 8.983 -9.396 1.00 32.20 H new ATOM 146 N PRO A 10 9.700 8.260 -6.325 1.00 42.20 N ATOM 147 CA PRO A 10 10.389 8.570 -5.069 1.00 14.25 C ATOM 148 C PRO A 10 10.135 10.001 -4.606 1.00 60.02 C ATOM 149 O PRO A 10 9.766 10.236 -3.455 1.00 11.12 O ATOM 150 CB PRO A 10 11.866 8.375 -5.416 1.00 65.41 C ATOM 151 CG PRO A 10 11.942 8.596 -6.887 1.00 41.43 C ATOM 152 CD PRO A 10 10.638 8.100 -7.449 1.00 25.24 C ATOM 0 HA PRO A 10 10.043 7.940 -4.249 1.00 14.25 H new ATOM 0 HB2 PRO A 10 12.496 9.082 -4.876 1.00 65.41 H new ATOM 0 HB3 PRO A 10 12.207 7.375 -5.148 1.00 65.41 H new ATOM 0 HG2 PRO A 10 12.089 9.652 -7.116 1.00 41.43 H new ATOM 0 HG3 PRO A 10 12.784 8.056 -7.320 1.00 41.43 H new ATOM 0 HD2 PRO A 10 10.328 8.681 -8.317 1.00 25.24 H new ATOM 0 HD3 PRO A 10 10.708 7.061 -7.769 1.00 25.24 H new ATOM 160 N LEU A 11 10.335 10.954 -5.510 1.00 74.20 N ATOM 161 CA LEU A 11 10.127 12.363 -5.195 1.00 33.01 C ATOM 162 C LEU A 11 8.672 12.629 -4.822 1.00 32.45 C ATOM 163 O LEU A 11 8.351 13.655 -4.222 1.00 42.11 O ATOM 164 CB LEU A 11 10.527 13.237 -6.385 1.00 24.41 C ATOM 165 CG LEU A 11 9.458 13.439 -7.459 1.00 1.41 C ATOM 166 CD1 LEU A 11 8.614 14.665 -7.147 1.00 13.14 C ATOM 167 CD2 LEU A 11 10.100 13.567 -8.833 1.00 14.42 C ATOM 0 H LEU A 11 10.641 10.777 -6.467 1.00 74.20 H new ATOM 0 HA LEU A 11 10.754 12.614 -4.340 1.00 33.01 H new ATOM 0 HB2 LEU A 11 10.824 14.216 -6.008 1.00 24.41 H new ATOM 0 HB3 LEU A 11 11.406 12.796 -6.855 1.00 24.41 H new ATOM 0 HG LEU A 11 8.806 12.566 -7.465 1.00 1.41 H new ATOM 0 HD11 LEU A 11 7.858 14.793 -7.922 1.00 13.14 H new ATOM 0 HD12 LEU A 11 8.125 14.534 -6.182 1.00 13.14 H new ATOM 0 HD13 LEU A 11 9.253 15.548 -7.113 1.00 13.14 H new ATOM 0 HD21 LEU A 11 9.324 13.710 -9.585 1.00 14.42 H new ATOM 0 HD22 LEU A 11 10.775 14.423 -8.841 1.00 14.42 H new ATOM 0 HD23 LEU A 11 10.661 12.660 -9.058 1.00 14.42 H new ATOM 179 N PHE A 12 7.795 11.696 -5.178 1.00 61.21 N ATOM 180 CA PHE A 12 6.374 11.828 -4.879 1.00 51.35 C ATOM 181 C PHE A 12 5.927 10.767 -3.879 1.00 21.43 C ATOM 182 O PHE A 12 4.745 10.662 -3.554 1.00 41.11 O ATOM 183 CB PHE A 12 5.549 11.715 -6.163 1.00 33.10 C ATOM 184 CG PHE A 12 4.809 12.974 -6.513 1.00 41.44 C ATOM 185 CD1 PHE A 12 4.750 13.417 -7.825 1.00 73.51 C ATOM 186 CD2 PHE A 12 4.174 13.716 -5.531 1.00 12.53 C ATOM 187 CE1 PHE A 12 4.070 14.575 -8.151 1.00 73.10 C ATOM 188 CE2 PHE A 12 3.492 14.875 -5.851 1.00 11.33 C ATOM 189 CZ PHE A 12 3.441 15.306 -7.162 1.00 72.32 C ATOM 0 H PHE A 12 8.044 10.840 -5.674 1.00 61.21 H new ATOM 0 HA PHE A 12 6.211 12.810 -4.436 1.00 51.35 H new ATOM 0 HB2 PHE A 12 6.210 11.451 -6.988 1.00 33.10 H new ATOM 0 HB3 PHE A 12 4.833 10.900 -6.055 1.00 33.10 H new ATOM 0 HD1 PHE A 12 5.241 12.850 -8.602 1.00 73.51 H new ATOM 0 HD2 PHE A 12 4.212 13.385 -4.504 1.00 12.53 H new ATOM 0 HE1 PHE A 12 4.030 14.908 -9.178 1.00 73.10 H new ATOM 0 HE2 PHE A 12 2.999 15.443 -5.076 1.00 11.33 H new ATOM 0 HZ PHE A 12 2.911 16.213 -7.413 1.00 72.32 H new ATOM 199 N GLY A 13 6.883 9.980 -3.393 1.00 73.44 N ATOM 200 CA GLY A 13 6.569 8.936 -2.435 1.00 72.35 C ATOM 201 C GLY A 13 5.860 9.470 -1.207 1.00 54.31 C ATOM 202 O GLY A 13 6.483 9.695 -0.169 1.00 72.51 O ATOM 0 H GLY A 13 7.869 10.047 -3.646 1.00 73.44 H new ATOM 0 HA2 GLY A 13 5.942 8.184 -2.914 1.00 72.35 H new ATOM 0 HA3 GLY A 13 7.489 8.437 -2.131 1.00 72.35 H new ATOM 206 N LYS A 14 4.552 9.677 -1.324 1.00 3.03 N ATOM 207 CA LYS A 14 3.756 10.189 -0.215 1.00 3.34 C ATOM 208 C LYS A 14 4.153 9.518 1.096 1.00 64.40 C ATOM 209 O LYS A 14 4.123 10.139 2.157 1.00 54.40 O ATOM 210 CB LYS A 14 2.266 9.966 -0.483 1.00 43.15 C ATOM 211 CG LYS A 14 1.494 11.250 -0.732 1.00 41.11 C ATOM 212 CD LYS A 14 0.029 10.972 -1.024 1.00 41.04 C ATOM 213 CE LYS A 14 -0.542 11.976 -2.014 1.00 60.33 C ATOM 214 NZ LYS A 14 -2.004 12.180 -1.816 1.00 43.02 N ATOM 0 H LYS A 14 4.021 9.498 -2.176 1.00 3.03 H new ATOM 0 HA LYS A 14 3.947 11.259 -0.128 1.00 3.34 H new ATOM 0 HB2 LYS A 14 2.155 9.312 -1.348 1.00 43.15 H new ATOM 0 HB3 LYS A 14 1.826 9.447 0.368 1.00 43.15 H new ATOM 0 HG2 LYS A 14 1.575 11.899 0.140 1.00 41.11 H new ATOM 0 HG3 LYS A 14 1.938 11.786 -1.571 1.00 41.11 H new ATOM 0 HD2 LYS A 14 -0.078 9.964 -1.424 1.00 41.04 H new ATOM 0 HD3 LYS A 14 -0.542 11.009 -0.096 1.00 41.04 H new ATOM 0 HE2 LYS A 14 -0.024 12.929 -1.904 1.00 60.33 H new ATOM 0 HE3 LYS A 14 -0.358 11.628 -3.031 1.00 60.33 H new ATOM 0 HZ1 LYS A 14 -2.355 12.871 -2.510 1.00 43.02 H new ATOM 0 HZ2 LYS A 14 -2.501 11.276 -1.946 1.00 43.02 H new ATOM 0 HZ3 LYS A 14 -2.178 12.536 -0.854 1.00 43.02 H new ATOM 228 N ASN A 15 4.527 8.245 1.014 1.00 63.22 N ATOM 229 CA ASN A 15 4.932 7.489 2.194 1.00 54.30 C ATOM 230 C ASN A 15 5.843 8.324 3.088 1.00 23.03 C ATOM 231 O ASN A 15 5.775 8.240 4.315 1.00 51.33 O ATOM 232 CB ASN A 15 5.645 6.201 1.780 1.00 21.54 C ATOM 233 CG ASN A 15 5.110 4.984 2.510 1.00 23.35 C ATOM 234 OD1 ASN A 15 5.572 4.648 3.601 1.00 30.22 O ATOM 235 ND2 ASN A 15 4.132 4.316 1.910 1.00 14.51 N ATOM 0 H ASN A 15 4.558 7.715 0.143 1.00 63.22 H new ATOM 0 HA ASN A 15 4.035 7.234 2.758 1.00 54.30 H new ATOM 0 HB2 ASN A 15 5.532 6.056 0.706 1.00 21.54 H new ATOM 0 HB3 ASN A 15 6.712 6.300 1.978 1.00 21.54 H new ATOM 0 HD21 ASN A 15 3.733 3.488 2.353 1.00 14.51 H new ATOM 0 HD22 ASN A 15 3.780 4.630 1.006 1.00 14.51 H new ATOM 242 N LYS A 16 6.697 9.130 2.466 1.00 72.12 N ATOM 243 CA LYS A 16 7.622 9.982 3.203 1.00 13.34 C ATOM 244 C LYS A 16 7.384 11.453 2.878 1.00 54.33 C ATOM 245 O LYS A 16 7.533 12.321 3.738 1.00 52.33 O ATOM 246 CB LYS A 16 9.068 9.604 2.876 1.00 51.02 C ATOM 247 CG LYS A 16 9.405 8.157 3.191 1.00 34.05 C ATOM 248 CD LYS A 16 9.739 7.970 4.662 1.00 45.32 C ATOM 249 CE LYS A 16 11.243 7.926 4.890 1.00 73.43 C ATOM 250 NZ LYS A 16 11.724 6.540 5.147 1.00 34.04 N ATOM 0 H LYS A 16 6.767 9.211 1.452 1.00 72.12 H new ATOM 0 HA LYS A 16 7.446 9.830 4.268 1.00 13.34 H new ATOM 0 HB2 LYS A 16 9.253 9.789 1.818 1.00 51.02 H new ATOM 0 HB3 LYS A 16 9.740 10.255 3.435 1.00 51.02 H new ATOM 0 HG2 LYS A 16 8.562 7.520 2.924 1.00 34.05 H new ATOM 0 HG3 LYS A 16 10.251 7.838 2.582 1.00 34.05 H new ATOM 0 HD2 LYS A 16 9.306 8.785 5.241 1.00 45.32 H new ATOM 0 HD3 LYS A 16 9.288 7.046 5.024 1.00 45.32 H new ATOM 0 HE2 LYS A 16 11.755 8.332 4.018 1.00 73.43 H new ATOM 0 HE3 LYS A 16 11.501 8.563 5.736 1.00 73.43 H new ATOM 0 HZ1 LYS A 16 12.753 6.552 5.297 1.00 34.04 H new ATOM 0 HZ2 LYS A 16 11.255 6.161 5.994 1.00 34.04 H new ATOM 0 HZ3 LYS A 16 11.501 5.938 4.329 1.00 34.04 H new ATOM 264 N SER A 17 7.011 11.726 1.631 1.00 4.01 N ATOM 265 CA SER A 17 6.755 13.093 1.192 1.00 72.54 C ATOM 266 C SER A 17 5.778 13.791 2.132 1.00 12.34 C ATOM 267 O SER A 17 5.992 14.937 2.528 1.00 50.42 O ATOM 268 CB SER A 17 6.199 13.096 -0.234 1.00 1.42 C ATOM 269 OG SER A 17 6.841 12.119 -1.034 1.00 71.20 O ATOM 0 H SER A 17 6.880 11.019 0.908 1.00 4.01 H new ATOM 0 HA SER A 17 7.699 13.637 1.208 1.00 72.54 H new ATOM 0 HB2 SER A 17 5.126 12.903 -0.210 1.00 1.42 H new ATOM 0 HB3 SER A 17 6.336 14.082 -0.679 1.00 1.42 H new ATOM 0 HG SER A 17 6.855 12.418 -1.967 1.00 71.20 H new ATOM 275 N ARG A 18 4.705 13.092 2.487 1.00 54.14 N ATOM 276 CA ARG A 18 3.693 13.645 3.380 1.00 63.44 C ATOM 277 C ARG A 18 3.415 12.694 4.541 1.00 44.15 C ATOM 278 O ARG A 18 4.314 12.001 5.017 1.00 45.21 O ATOM 279 CB ARG A 18 2.399 13.920 2.611 1.00 5.32 C ATOM 280 CG ARG A 18 2.287 15.347 2.101 1.00 53.44 C ATOM 281 CD ARG A 18 1.882 16.306 3.210 1.00 74.52 C ATOM 282 NE ARG A 18 0.435 16.335 3.406 1.00 32.04 N ATOM 283 CZ ARG A 18 -0.176 17.163 4.247 1.00 60.40 C ATOM 284 NH1 ARG A 18 0.531 18.025 4.965 1.00 71.43 N ATOM 285 NH2 ARG A 18 -1.497 17.129 4.370 1.00 3.45 N ATOM 0 H ARG A 18 4.514 12.142 2.170 1.00 54.14 H new ATOM 0 HA ARG A 18 4.074 14.583 3.784 1.00 63.44 H new ATOM 0 HB2 ARG A 18 2.336 13.235 1.766 1.00 5.32 H new ATOM 0 HB3 ARG A 18 1.549 13.707 3.259 1.00 5.32 H new ATOM 0 HG2 ARG A 18 3.242 15.660 1.679 1.00 53.44 H new ATOM 0 HG3 ARG A 18 1.554 15.390 1.296 1.00 53.44 H new ATOM 0 HD2 ARG A 18 2.368 16.011 4.140 1.00 74.52 H new ATOM 0 HD3 ARG A 18 2.236 17.309 2.970 1.00 74.52 H new ATOM 0 HE ARG A 18 -0.138 15.684 2.868 1.00 32.04 H new ATOM 0 HH11 ARG A 18 1.546 18.054 4.873 1.00 71.43 H new ATOM 0 HH12 ARG A 18 0.059 18.659 5.610 1.00 71.43 H new ATOM 0 HH21 ARG A 18 -2.044 16.467 3.819 1.00 3.45 H new ATOM 0 HH22 ARG A 18 -1.966 17.765 5.016 1.00 3.45 H new TER 299 ARG A 18