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+ -161:sc= -0.0824 (180deg=-0.662) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 170:sc= -0.107 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.2 K(o=-0.2,f=-0.8) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.520 -2.204 -1.006 1.00 25.23 N ATOM 2 CA VAL A 1 2.452 -1.970 -2.103 1.00 11.14 C ATOM 3 C VAL A 1 3.332 -0.756 -1.827 1.00 14.32 C ATOM 4 O VAL A 1 3.038 0.351 -2.276 1.00 53.55 O ATOM 5 CB VAL A 1 1.708 -1.759 -3.435 1.00 64.40 C ATOM 6 CG1 VAL A 1 2.697 -1.630 -4.584 1.00 0.43 C ATOM 7 CG2 VAL A 1 0.733 -2.899 -3.686 1.00 61.43 C ATOM 0 H1 VAL A 1 1.168 -3.182 -1.052 1.00 25.23 H new ATOM 0 H2 VAL A 1 2.006 -2.053 -0.099 1.00 25.23 H new ATOM 0 H3 VAL A 1 0.720 -1.544 -1.084 1.00 25.23 H new ATOM 0 HA VAL A 1 3.078 -2.858 -2.182 1.00 11.14 H new ATOM 0 HB VAL A 1 1.139 -0.832 -3.371 1.00 64.40 H new ATOM 0 HG11 VAL A 1 2.153 -1.481 -5.517 1.00 0.43 H new ATOM 0 HG12 VAL A 1 3.352 -0.777 -4.406 1.00 0.43 H new ATOM 0 HG13 VAL A 1 3.295 -2.539 -4.653 1.00 0.43 H new ATOM 0 HG21 VAL A 1 0.216 -2.734 -4.631 1.00 61.43 H new ATOM 0 HG22 VAL A 1 1.279 -3.841 -3.731 1.00 61.43 H new ATOM 0 HG23 VAL A 1 0.005 -2.940 -2.876 1.00 61.43 H new ATOM 17 N ALA A 2 4.413 -0.971 -1.085 1.00 33.54 N ATOM 18 CA ALA A 2 5.337 0.105 -0.751 1.00 23.33 C ATOM 19 C ALA A 2 6.736 -0.189 -1.281 1.00 64.12 C ATOM 20 O ALA A 2 7.453 0.718 -1.706 1.00 34.31 O ATOM 21 CB ALA A 2 5.376 0.319 0.755 1.00 20.02 C ATOM 0 H ALA A 2 4.670 -1.881 -0.704 1.00 33.54 H new ATOM 0 HA ALA A 2 4.980 1.018 -1.228 1.00 23.33 H new ATOM 0 HB1 ALA A 2 6.070 1.126 0.990 1.00 20.02 H new ATOM 0 HB2 ALA A 2 4.380 0.582 1.111 1.00 20.02 H new ATOM 0 HB3 ALA A 2 5.706 -0.598 1.244 1.00 20.02 H new ATOM 27 N ARG A 3 7.120 -1.461 -1.253 1.00 72.32 N ATOM 28 CA ARG A 3 8.434 -1.874 -1.730 1.00 4.23 C ATOM 29 C ARG A 3 8.641 -1.458 -3.183 1.00 50.12 C ATOM 30 O ARG A 3 9.763 -1.186 -3.608 1.00 51.43 O ATOM 31 CB ARG A 3 8.598 -3.389 -1.593 1.00 54.34 C ATOM 32 CG ARG A 3 7.731 -4.184 -2.556 1.00 52.32 C ATOM 33 CD ARG A 3 7.471 -5.590 -2.040 1.00 70.42 C ATOM 34 NE ARG A 3 6.190 -5.691 -1.346 1.00 51.12 N ATOM 35 CZ ARG A 3 5.798 -6.771 -0.680 1.00 32.11 C ATOM 36 NH1 ARG A 3 6.584 -7.837 -0.617 1.00 72.13 N ATOM 37 NH2 ARG A 3 4.617 -6.786 -0.074 1.00 25.31 N ATOM 0 H ARG A 3 6.539 -2.224 -0.905 1.00 72.32 H new ATOM 0 HA ARG A 3 9.187 -1.378 -1.118 1.00 4.23 H new ATOM 0 HB2 ARG A 3 9.643 -3.649 -1.759 1.00 54.34 H new ATOM 0 HB3 ARG A 3 8.355 -3.682 -0.572 1.00 54.34 H new ATOM 0 HG2 ARG A 3 6.782 -3.668 -2.704 1.00 52.32 H new ATOM 0 HG3 ARG A 3 8.220 -4.237 -3.529 1.00 52.32 H new ATOM 0 HD2 ARG A 3 7.487 -6.291 -2.875 1.00 70.42 H new ATOM 0 HD3 ARG A 3 8.274 -5.882 -1.363 1.00 70.42 H new ATOM 0 HE ARG A 3 5.562 -4.888 -1.374 1.00 51.12 H new ATOM 0 HH11 ARG A 3 7.492 -7.829 -1.081 1.00 72.13 H new ATOM 0 HH12 ARG A 3 6.280 -8.665 -0.105 1.00 72.13 H new ATOM 0 HH21 ARG A 3 4.010 -5.968 -0.120 1.00 25.31 H new ATOM 0 HH22 ARG A 3 4.317 -7.616 0.437 1.00 25.31 H new ATOM 51 N GLY A 4 7.549 -1.412 -3.941 1.00 45.22 N ATOM 52 CA GLY A 4 7.632 -1.029 -5.339 1.00 24.23 C ATOM 53 C GLY A 4 6.954 0.297 -5.618 1.00 3.42 C ATOM 54 O GLY A 4 6.654 0.619 -6.768 1.00 22.34 O ATOM 0 H GLY A 4 6.609 -1.633 -3.612 1.00 45.22 H new ATOM 0 HA2 GLY A 4 8.680 -0.967 -5.634 1.00 24.23 H new ATOM 0 HA3 GLY A 4 7.173 -1.804 -5.953 1.00 24.23 H new ATOM 58 N TRP A 5 6.711 1.068 -4.564 1.00 51.53 N ATOM 59 CA TRP A 5 6.062 2.367 -4.702 1.00 12.43 C ATOM 60 C TRP A 5 7.003 3.493 -4.286 1.00 73.21 C ATOM 61 O TRP A 5 6.828 4.642 -4.690 1.00 61.41 O ATOM 62 CB TRP A 5 4.786 2.415 -3.859 1.00 23.11 C ATOM 63 CG TRP A 5 3.790 3.424 -4.345 1.00 62.42 C ATOM 64 CD1 TRP A 5 2.731 3.195 -5.176 1.00 71.43 C ATOM 65 CD2 TRP A 5 3.762 4.820 -4.032 1.00 10.25 C ATOM 66 NE1 TRP A 5 2.046 4.365 -5.398 1.00 71.12 N ATOM 67 CE2 TRP A 5 2.658 5.377 -4.706 1.00 72.45 C ATOM 68 CE3 TRP A 5 4.560 5.655 -3.245 1.00 25.42 C ATOM 69 CZ2 TRP A 5 2.335 6.728 -4.618 1.00 4.21 C ATOM 70 CZ3 TRP A 5 4.239 6.996 -3.158 1.00 64.22 C ATOM 71 CH2 TRP A 5 3.135 7.522 -3.841 1.00 35.13 C ATOM 0 H TRP A 5 6.953 0.817 -3.606 1.00 51.53 H new ATOM 0 HA TRP A 5 5.802 2.505 -5.751 1.00 12.43 H new ATOM 0 HB2 TRP A 5 4.322 1.429 -3.858 1.00 23.11 H new ATOM 0 HB3 TRP A 5 5.050 2.644 -2.826 1.00 23.11 H new ATOM 0 HD1 TRP A 5 2.470 2.235 -5.597 1.00 71.43 H new ATOM 0 HE1 TRP A 5 1.216 4.464 -5.983 1.00 71.12 H new ATOM 0 HE3 TRP A 5 5.413 5.259 -2.714 1.00 25.42 H new ATOM 0 HZ2 TRP A 5 1.484 7.135 -5.144 1.00 4.21 H new ATOM 0 HZ3 TRP A 5 4.850 7.650 -2.553 1.00 64.22 H new ATOM 0 HH2 TRP A 5 2.910 8.575 -3.753 1.00 35.13 H new ATOM 82 N GLY A 6 8.002 3.155 -3.476 1.00 74.11 N ATOM 83 CA GLY A 6 8.955 4.149 -3.020 1.00 2.03 C ATOM 84 C GLY A 6 10.159 4.260 -3.934 1.00 40.41 C ATOM 85 O GLY A 6 11.206 4.770 -3.534 1.00 53.41 O ATOM 0 H GLY A 6 8.168 2.211 -3.128 1.00 74.11 H new ATOM 0 HA2 GLY A 6 8.461 5.119 -2.955 1.00 2.03 H new ATOM 0 HA3 GLY A 6 9.289 3.894 -2.014 1.00 2.03 H new ATOM 89 N ARG A 7 10.012 3.781 -5.165 1.00 33.23 N ATOM 90 CA ARG A 7 11.097 3.826 -6.137 1.00 52.34 C ATOM 91 C ARG A 7 10.686 4.620 -7.374 1.00 14.31 C ATOM 92 O ARG A 7 11.431 5.475 -7.852 1.00 51.45 O ATOM 93 CB ARG A 7 11.508 2.409 -6.542 1.00 13.25 C ATOM 94 CG ARG A 7 12.408 2.362 -7.766 1.00 34.24 C ATOM 95 CD ARG A 7 13.531 1.351 -7.592 1.00 53.34 C ATOM 96 NE ARG A 7 14.526 1.800 -6.622 1.00 72.02 N ATOM 97 CZ ARG A 7 15.510 1.031 -6.169 1.00 75.22 C ATOM 98 NH1 ARG A 7 15.629 -0.218 -6.597 1.00 23.50 N ATOM 99 NH2 ARG A 7 16.376 1.511 -5.287 1.00 3.13 N ATOM 0 H ARG A 7 9.152 3.357 -5.513 1.00 33.23 H new ATOM 0 HA ARG A 7 11.947 4.324 -5.671 1.00 52.34 H new ATOM 0 HB2 ARG A 7 12.022 1.936 -5.705 1.00 13.25 H new ATOM 0 HB3 ARG A 7 10.611 1.822 -6.738 1.00 13.25 H new ATOM 0 HG2 ARG A 7 11.817 2.103 -8.644 1.00 34.24 H new ATOM 0 HG3 ARG A 7 12.831 3.350 -7.946 1.00 34.24 H new ATOM 0 HD2 ARG A 7 13.114 0.398 -7.268 1.00 53.34 H new ATOM 0 HD3 ARG A 7 14.015 1.177 -8.553 1.00 53.34 H new ATOM 0 HE ARG A 7 14.462 2.756 -6.273 1.00 72.02 H new ATOM 0 HH11 ARG A 7 14.964 -0.590 -7.275 1.00 23.50 H new ATOM 0 HH12 ARG A 7 16.385 -0.807 -6.248 1.00 23.50 H new ATOM 0 HH21 ARG A 7 16.287 2.472 -4.956 1.00 3.13 H new ATOM 0 HH22 ARG A 7 17.131 0.920 -4.940 1.00 3.13 H new ATOM 113 N LYS A 8 9.495 4.331 -7.887 1.00 54.12 N ATOM 114 CA LYS A 8 8.982 5.017 -9.067 1.00 45.43 C ATOM 115 C LYS A 8 9.065 6.531 -8.895 1.00 75.20 C ATOM 116 O LYS A 8 9.950 7.181 -9.451 1.00 42.14 O ATOM 117 CB LYS A 8 7.534 4.602 -9.336 1.00 23.20 C ATOM 118 CG LYS A 8 7.402 3.480 -10.352 1.00 11.42 C ATOM 119 CD LYS A 8 6.202 3.689 -11.260 1.00 14.42 C ATOM 120 CE LYS A 8 5.891 2.440 -12.069 1.00 72.23 C ATOM 121 NZ LYS A 8 4.451 2.365 -12.444 1.00 4.15 N ATOM 0 H LYS A 8 8.866 3.625 -7.504 1.00 54.12 H new ATOM 0 HA LYS A 8 9.599 4.731 -9.919 1.00 45.43 H new ATOM 0 HB2 LYS A 8 7.075 4.288 -8.399 1.00 23.20 H new ATOM 0 HB3 LYS A 8 6.976 5.469 -9.690 1.00 23.20 H new ATOM 0 HG2 LYS A 8 8.309 3.424 -10.954 1.00 11.42 H new ATOM 0 HG3 LYS A 8 7.305 2.527 -9.832 1.00 11.42 H new ATOM 0 HD2 LYS A 8 5.333 3.961 -10.660 1.00 14.42 H new ATOM 0 HD3 LYS A 8 6.396 4.522 -11.935 1.00 14.42 H new ATOM 0 HE2 LYS A 8 6.502 2.431 -12.972 1.00 72.23 H new ATOM 0 HE3 LYS A 8 6.162 1.556 -11.491 1.00 72.23 H new ATOM 0 HZ1 LYS A 8 4.280 1.499 -12.994 1.00 4.15 H new ATOM 0 HZ2 LYS A 8 3.868 2.348 -11.583 1.00 4.15 H new ATOM 0 HZ3 LYS A 8 4.198 3.195 -13.017 1.00 4.15 H new ATOM 135 N CYS A 9 8.138 7.084 -8.121 1.00 52.51 N ATOM 136 CA CYS A 9 8.106 8.522 -7.875 1.00 62.11 C ATOM 137 C CYS A 9 9.371 8.978 -7.155 1.00 51.30 C ATOM 138 O CYS A 9 9.698 8.508 -6.065 1.00 41.41 O ATOM 139 CB CYS A 9 6.873 8.892 -7.050 1.00 0.03 C ATOM 140 SG CYS A 9 5.350 9.023 -8.016 1.00 22.13 S ATOM 0 H CYS A 9 7.399 6.559 -7.653 1.00 52.51 H new ATOM 0 HA CYS A 9 8.055 9.030 -8.838 1.00 62.11 H new ATOM 0 HB2 CYS A 9 6.733 8.143 -6.270 1.00 0.03 H new ATOM 0 HB3 CYS A 9 7.056 9.843 -6.550 1.00 0.03 H new ATOM 0 HG CYS A 9 4.334 9.127 -7.212 1.00 22.13 H new ATOM 146 N PRO A 10 10.101 9.915 -7.778 1.00 2.22 N ATOM 147 CA PRO A 10 11.343 10.455 -7.215 1.00 34.20 C ATOM 148 C PRO A 10 11.093 11.325 -5.988 1.00 55.43 C ATOM 149 O PRO A 10 11.712 11.133 -4.941 1.00 43.42 O ATOM 150 CB PRO A 10 11.915 11.295 -8.359 1.00 50.13 C ATOM 151 CG PRO A 10 10.731 11.673 -9.181 1.00 10.45 C ATOM 152 CD PRO A 10 9.771 10.520 -9.079 1.00 41.30 C ATOM 0 HA PRO A 10 12.012 9.666 -6.872 1.00 34.20 H new ATOM 0 HB2 PRO A 10 12.433 12.177 -7.982 1.00 50.13 H new ATOM 0 HB3 PRO A 10 12.638 10.727 -8.944 1.00 50.13 H new ATOM 0 HG2 PRO A 10 10.277 12.593 -8.812 1.00 10.45 H new ATOM 0 HG3 PRO A 10 11.017 11.852 -10.217 1.00 10.45 H new ATOM 0 HD2 PRO A 10 8.735 10.856 -9.115 1.00 41.30 H new ATOM 0 HD3 PRO A 10 9.905 9.812 -9.897 1.00 41.30 H new ATOM 160 N LEU A 11 10.181 12.282 -6.124 1.00 2.43 N ATOM 161 CA LEU A 11 9.848 13.183 -5.025 1.00 65.03 C ATOM 162 C LEU A 11 8.537 12.772 -4.363 1.00 4.44 C ATOM 163 O LEU A 11 8.258 13.154 -3.226 1.00 1.01 O ATOM 164 CB LEU A 11 9.748 14.623 -5.533 1.00 32.53 C ATOM 165 CG LEU A 11 8.417 15.017 -6.174 1.00 71.42 C ATOM 166 CD1 LEU A 11 7.579 15.836 -5.205 1.00 1.10 C ATOM 167 CD2 LEU A 11 8.654 15.790 -7.463 1.00 4.31 C ATOM 0 H LEU A 11 9.659 12.454 -6.983 1.00 2.43 H new ATOM 0 HA LEU A 11 10.643 13.121 -4.282 1.00 65.03 H new ATOM 0 HB2 LEU A 11 9.939 15.296 -4.697 1.00 32.53 H new ATOM 0 HB3 LEU A 11 10.542 14.786 -6.262 1.00 32.53 H new ATOM 0 HG LEU A 11 7.869 14.106 -6.416 1.00 71.42 H new ATOM 0 HD11 LEU A 11 6.636 16.107 -5.679 1.00 1.10 H new ATOM 0 HD12 LEU A 11 7.379 15.248 -4.309 1.00 1.10 H new ATOM 0 HD13 LEU A 11 8.121 16.741 -4.931 1.00 1.10 H new ATOM 0 HD21 LEU A 11 7.696 16.062 -7.905 1.00 4.31 H new ATOM 0 HD22 LEU A 11 9.223 16.694 -7.246 1.00 4.31 H new ATOM 0 HD23 LEU A 11 9.213 15.168 -8.162 1.00 4.31 H new ATOM 179 N PHE A 12 7.737 11.991 -5.080 1.00 62.20 N ATOM 180 CA PHE A 12 6.456 11.527 -4.561 1.00 73.13 C ATOM 181 C PHE A 12 6.548 10.074 -4.105 1.00 33.23 C ATOM 182 O PHE A 12 5.566 9.493 -3.643 1.00 41.40 O ATOM 183 CB PHE A 12 5.368 11.670 -5.628 1.00 12.35 C ATOM 184 CG PHE A 12 4.346 12.722 -5.304 1.00 10.54 C ATOM 185 CD1 PHE A 12 3.004 12.510 -5.574 1.00 32.04 C ATOM 186 CD2 PHE A 12 4.728 13.924 -4.729 1.00 51.35 C ATOM 187 CE1 PHE A 12 2.061 13.476 -5.276 1.00 72.05 C ATOM 188 CE2 PHE A 12 3.790 14.894 -4.430 1.00 35.33 C ATOM 189 CZ PHE A 12 2.455 14.670 -4.705 1.00 34.23 C ATOM 0 H PHE A 12 7.953 11.666 -6.022 1.00 62.20 H new ATOM 0 HA PHE A 12 6.196 12.144 -3.701 1.00 73.13 H new ATOM 0 HB2 PHE A 12 5.836 11.911 -6.583 1.00 12.35 H new ATOM 0 HB3 PHE A 12 4.864 10.711 -5.753 1.00 12.35 H new ATOM 0 HD1 PHE A 12 2.691 11.579 -6.023 1.00 32.04 H new ATOM 0 HD2 PHE A 12 5.770 14.105 -4.512 1.00 51.35 H new ATOM 0 HE1 PHE A 12 1.018 13.297 -5.489 1.00 72.05 H new ATOM 0 HE2 PHE A 12 4.101 15.826 -3.982 1.00 35.33 H new ATOM 0 HZ PHE A 12 1.721 15.427 -4.474 1.00 34.23 H new ATOM 199 N GLY A 13 7.736 9.492 -4.238 1.00 73.41 N ATOM 200 CA GLY A 13 7.935 8.112 -3.836 1.00 71.51 C ATOM 201 C GLY A 13 7.375 7.823 -2.458 1.00 34.35 C ATOM 202 O GLY A 13 7.018 6.685 -2.150 1.00 0.25 O ATOM 0 H GLY A 13 8.564 9.952 -4.617 1.00 73.41 H new ATOM 0 HA2 GLY A 13 7.460 7.453 -4.563 1.00 71.51 H new ATOM 0 HA3 GLY A 13 9.001 7.884 -3.847 1.00 71.51 H new ATOM 206 N LYS A 14 7.298 8.854 -1.624 1.00 11.33 N ATOM 207 CA LYS A 14 6.778 8.707 -0.270 1.00 12.24 C ATOM 208 C LYS A 14 5.605 9.653 -0.031 1.00 50.05 C ATOM 209 O LYS A 14 5.779 10.754 0.488 1.00 5.32 O ATOM 210 CB LYS A 14 7.882 8.978 0.755 1.00 14.51 C ATOM 211 CG LYS A 14 8.749 10.178 0.412 1.00 34.51 C ATOM 212 CD LYS A 14 10.032 9.757 -0.284 1.00 22.32 C ATOM 213 CE LYS A 14 11.238 10.497 0.275 1.00 54.31 C ATOM 214 NZ LYS A 14 12.219 10.842 -0.790 1.00 42.45 N ATOM 0 H LYS A 14 7.590 9.802 -1.862 1.00 11.33 H new ATOM 0 HA LYS A 14 6.425 7.682 -0.153 1.00 12.24 H new ATOM 0 HB2 LYS A 14 7.427 9.136 1.733 1.00 14.51 H new ATOM 0 HB3 LYS A 14 8.515 8.094 0.837 1.00 14.51 H new ATOM 0 HG2 LYS A 14 8.192 10.859 -0.231 1.00 34.51 H new ATOM 0 HG3 LYS A 14 8.991 10.726 1.323 1.00 34.51 H new ATOM 0 HD2 LYS A 14 10.176 8.683 -0.166 1.00 22.32 H new ATOM 0 HD3 LYS A 14 9.948 9.951 -1.353 1.00 22.32 H new ATOM 0 HE2 LYS A 14 10.906 11.408 0.772 1.00 54.31 H new ATOM 0 HE3 LYS A 14 11.724 9.880 1.031 1.00 54.31 H new ATOM 0 HZ1 LYS A 14 13.026 11.345 -0.369 1.00 42.45 H new ATOM 0 HZ2 LYS A 14 12.555 9.971 -1.248 1.00 42.45 H new ATOM 0 HZ3 LYS A 14 11.762 11.452 -1.498 1.00 42.45 H new ATOM 228 N ASN A 15 4.410 9.215 -0.414 1.00 30.41 N ATOM 229 CA ASN A 15 3.208 10.022 -0.241 1.00 1.42 C ATOM 230 C ASN A 15 3.107 10.547 1.188 1.00 12.51 C ATOM 231 O ASN A 15 2.495 11.586 1.438 1.00 52.21 O ATOM 232 CB ASN A 15 1.963 9.202 -0.584 1.00 62.10 C ATOM 233 CG ASN A 15 1.029 9.936 -1.527 1.00 31.43 C ATOM 234 OD1 ASN A 15 1.472 10.642 -2.432 1.00 40.13 O ATOM 235 ND2 ASN A 15 -0.272 9.771 -1.317 1.00 60.01 N ATOM 0 H ASN A 15 4.248 8.305 -0.846 1.00 30.41 H new ATOM 0 HA ASN A 15 3.272 10.873 -0.919 1.00 1.42 H new ATOM 0 HB2 ASN A 15 2.266 8.259 -1.039 1.00 62.10 H new ATOM 0 HB3 ASN A 15 1.429 8.956 0.334 1.00 62.10 H new ATOM 0 HD21 ASN A 15 -0.949 10.240 -1.919 1.00 60.01 H new ATOM 0 HD22 ASN A 15 -0.594 9.176 -0.554 1.00 60.01 H new ATOM 242 N LYS A 16 3.712 9.823 2.123 1.00 33.21 N ATOM 243 CA LYS A 16 3.692 10.215 3.527 1.00 23.24 C ATOM 244 C LYS A 16 4.060 11.687 3.686 1.00 22.45 C ATOM 245 O LYS A 16 3.547 12.372 4.571 1.00 40.35 O ATOM 246 CB LYS A 16 4.660 9.346 4.334 1.00 2.11 C ATOM 247 CG LYS A 16 4.363 7.859 4.243 1.00 44.31 C ATOM 248 CD LYS A 16 3.314 7.437 5.257 1.00 32.01 C ATOM 249 CE LYS A 16 3.022 5.947 5.170 1.00 61.33 C ATOM 250 NZ LYS A 16 3.330 5.246 6.447 1.00 73.50 N ATOM 0 H LYS A 16 4.223 8.961 1.934 1.00 33.21 H new ATOM 0 HA LYS A 16 2.680 10.069 3.905 1.00 23.24 H new ATOM 0 HB2 LYS A 16 5.676 9.527 3.984 1.00 2.11 H new ATOM 0 HB3 LYS A 16 4.624 9.652 5.380 1.00 2.11 H new ATOM 0 HG2 LYS A 16 4.017 7.617 3.238 1.00 44.31 H new ATOM 0 HG3 LYS A 16 5.280 7.293 4.409 1.00 44.31 H new ATOM 0 HD2 LYS A 16 3.658 7.683 6.262 1.00 32.01 H new ATOM 0 HD3 LYS A 16 2.396 7.999 5.088 1.00 32.01 H new ATOM 0 HE2 LYS A 16 1.972 5.797 4.917 1.00 61.33 H new ATOM 0 HE3 LYS A 16 3.610 5.508 4.364 1.00 61.33 H new ATOM 0 HZ1 LYS A 16 3.118 4.233 6.347 1.00 73.50 H new ATOM 0 HZ2 LYS A 16 4.337 5.368 6.676 1.00 73.50 H new ATOM 0 HZ3 LYS A 16 2.751 5.647 7.212 1.00 73.50 H new ATOM 264 N SER A 17 4.951 12.166 2.824 1.00 31.21 N ATOM 265 CA SER A 17 5.389 13.556 2.871 1.00 71.11 C ATOM 266 C SER A 17 4.192 14.502 2.907 1.00 22.44 C ATOM 267 O SER A 17 4.114 15.389 3.757 1.00 43.21 O ATOM 268 CB SER A 17 6.270 13.876 1.662 1.00 53.24 C ATOM 269 OG SER A 17 7.343 14.727 2.024 1.00 43.22 O ATOM 0 H SER A 17 5.384 11.612 2.085 1.00 31.21 H new ATOM 0 HA SER A 17 5.970 13.698 3.783 1.00 71.11 H new ATOM 0 HB2 SER A 17 6.662 12.951 1.239 1.00 53.24 H new ATOM 0 HB3 SER A 17 5.670 14.352 0.887 1.00 53.24 H new ATOM 0 HG SER A 17 7.892 14.915 1.234 1.00 43.22 H new ATOM 275 N ARG A 18 3.262 14.304 1.979 1.00 13.32 N ATOM 276 CA ARG A 18 2.069 15.139 1.903 1.00 1.44 C ATOM 277 C ARG A 18 1.167 14.910 3.112 1.00 31.15 C ATOM 278 O ARG A 18 -0.002 15.295 3.109 1.00 54.14 O ATOM 279 CB ARG A 18 1.297 14.848 0.615 1.00 23.22 C ATOM 280 CG ARG A 18 1.097 16.071 -0.265 1.00 61.40 C ATOM 281 CD ARG A 18 -0.374 16.302 -0.571 1.00 14.02 C ATOM 282 NE ARG A 18 -0.786 15.647 -1.809 1.00 63.25 N ATOM 283 CZ ARG A 18 -0.555 16.148 -3.018 1.00 11.23 C ATOM 284 NH1 ARG A 18 0.081 17.304 -3.149 1.00 54.21 N ATOM 285 NH2 ARG A 18 -0.960 15.493 -4.098 1.00 33.51 N ATOM 0 H ARG A 18 3.311 13.573 1.269 1.00 13.32 H new ATOM 0 HA ARG A 18 2.386 16.182 1.900 1.00 1.44 H new ATOM 0 HB2 ARG A 18 1.829 14.085 0.047 1.00 23.22 H new ATOM 0 HB3 ARG A 18 0.323 14.432 0.872 1.00 23.22 H new ATOM 0 HG2 ARG A 18 1.509 16.949 0.232 1.00 61.40 H new ATOM 0 HG3 ARG A 18 1.648 15.944 -1.197 1.00 61.40 H new ATOM 0 HD2 ARG A 18 -0.979 15.928 0.255 1.00 14.02 H new ATOM 0 HD3 ARG A 18 -0.564 17.373 -0.647 1.00 14.02 H new ATOM 0 HE ARG A 18 -1.278 14.756 -1.742 1.00 63.25 H new ATOM 0 HH11 ARG A 18 0.394 17.811 -2.321 1.00 54.21 H new ATOM 0 HH12 ARG A 18 0.257 17.687 -4.078 1.00 54.21 H new ATOM 0 HH21 ARG A 18 -1.450 14.603 -4.001 1.00 33.51 H new ATOM 0 HH22 ARG A 18 -0.782 15.879 -5.025 1.00 33.51 H new TER 299 ARG A 18