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+ -162:sc= -0.101 (180deg=-0.637) 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 180:sc= 0.00296 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.676 -1.371 -0.674 1.00 51.30 N ATOM 2 CA VAL A 1 2.498 -1.116 -1.851 1.00 71.10 C ATOM 3 C VAL A 1 3.439 0.061 -1.620 1.00 31.10 C ATOM 4 O VAL A 1 3.110 1.203 -1.937 1.00 14.51 O ATOM 5 CB VAL A 1 1.630 -0.829 -3.091 1.00 33.45 C ATOM 6 CG1 VAL A 1 2.501 -0.658 -4.325 1.00 44.22 C ATOM 7 CG2 VAL A 1 0.612 -1.941 -3.297 1.00 22.34 C ATOM 0 H1 VAL A 1 1.278 -2.330 -0.730 1.00 51.30 H new ATOM 0 H2 VAL A 1 2.261 -1.288 0.182 1.00 51.30 H new ATOM 0 H3 VAL A 1 0.903 -0.677 -0.634 1.00 51.30 H new ATOM 0 HA VAL A 1 3.085 -2.017 -2.028 1.00 71.10 H new ATOM 0 HB VAL A 1 1.089 0.103 -2.926 1.00 33.45 H new ATOM 0 HG11 VAL A 1 1.870 -0.456 -5.191 1.00 44.22 H new ATOM 0 HG12 VAL A 1 3.187 0.175 -4.174 1.00 44.22 H new ATOM 0 HG13 VAL A 1 3.072 -1.571 -4.497 1.00 44.22 H new ATOM 0 HG21 VAL A 1 0.007 -1.722 -4.177 1.00 22.34 H new ATOM 0 HG22 VAL A 1 1.132 -2.888 -3.440 1.00 22.34 H new ATOM 0 HG23 VAL A 1 -0.033 -2.010 -2.421 1.00 22.34 H new ATOM 17 N ALA A 2 4.612 -0.227 -1.066 1.00 2.41 N ATOM 18 CA ALA A 2 5.603 0.808 -0.795 1.00 32.34 C ATOM 19 C ALA A 2 6.903 0.532 -1.541 1.00 63.43 C ATOM 20 O ALA A 2 7.554 1.453 -2.035 1.00 24.34 O ATOM 21 CB ALA A 2 5.862 0.910 0.701 1.00 3.51 C ATOM 0 H ALA A 2 4.899 -1.168 -0.796 1.00 2.41 H new ATOM 0 HA ALA A 2 5.206 1.759 -1.150 1.00 32.34 H new ATOM 0 HB1 ALA A 2 6.604 1.686 0.890 1.00 3.51 H new ATOM 0 HB2 ALA A 2 4.934 1.162 1.215 1.00 3.51 H new ATOM 0 HB3 ALA A 2 6.234 -0.045 1.072 1.00 3.51 H new ATOM 27 N ARG A 3 7.276 -0.742 -1.620 1.00 3.40 N ATOM 28 CA ARG A 3 8.501 -1.138 -2.305 1.00 74.11 C ATOM 29 C ARG A 3 8.547 -0.557 -3.715 1.00 42.21 C ATOM 30 O ARG A 3 9.621 -0.286 -4.251 1.00 1.33 O ATOM 31 CB ARG A 3 8.605 -2.663 -2.367 1.00 33.11 C ATOM 32 CG ARG A 3 8.536 -3.334 -1.005 1.00 4.13 C ATOM 33 CD ARG A 3 7.697 -4.601 -1.049 1.00 71.13 C ATOM 34 NE ARG A 3 8.432 -5.725 -1.624 1.00 53.54 N ATOM 35 CZ ARG A 3 7.937 -6.954 -1.722 1.00 1.52 C ATOM 36 NH1 ARG A 3 6.713 -7.216 -1.285 1.00 0.41 N ATOM 37 NH2 ARG A 3 8.667 -7.923 -2.258 1.00 22.34 N ATOM 0 H ARG A 3 6.748 -1.517 -1.218 1.00 3.40 H new ATOM 0 HA ARG A 3 9.347 -0.745 -1.741 1.00 74.11 H new ATOM 0 HB2 ARG A 3 7.801 -3.048 -2.994 1.00 33.11 H new ATOM 0 HB3 ARG A 3 9.544 -2.935 -2.850 1.00 33.11 H new ATOM 0 HG2 ARG A 3 9.543 -3.575 -0.666 1.00 4.13 H new ATOM 0 HG3 ARG A 3 8.112 -2.641 -0.278 1.00 4.13 H new ATOM 0 HD2 ARG A 3 7.374 -4.857 -0.040 1.00 71.13 H new ATOM 0 HD3 ARG A 3 6.796 -4.419 -1.635 1.00 71.13 H new ATOM 0 HE ARG A 3 9.377 -5.557 -1.969 1.00 53.54 H new ATOM 0 HH11 ARG A 3 6.149 -6.473 -0.872 1.00 0.41 H new ATOM 0 HH12 ARG A 3 6.335 -8.160 -1.361 1.00 0.41 H new ATOM 0 HH21 ARG A 3 9.609 -7.725 -2.595 1.00 22.34 H new ATOM 0 HH22 ARG A 3 8.286 -8.866 -2.333 1.00 22.34 H new ATOM 51 N GLY A 4 7.374 -0.369 -4.311 1.00 53.54 N ATOM 52 CA GLY A 4 7.303 0.179 -5.654 1.00 31.53 C ATOM 53 C GLY A 4 6.619 1.531 -5.693 1.00 72.45 C ATOM 54 O GLY A 4 6.304 2.043 -6.768 1.00 33.44 O ATOM 0 H GLY A 4 6.471 -0.586 -3.889 1.00 53.54 H new ATOM 0 HA2 GLY A 4 8.311 0.273 -6.058 1.00 31.53 H new ATOM 0 HA3 GLY A 4 6.765 -0.516 -6.299 1.00 31.53 H new ATOM 58 N TRP A 5 6.387 2.109 -4.521 1.00 3.03 N ATOM 59 CA TRP A 5 5.734 3.410 -4.426 1.00 70.30 C ATOM 60 C TRP A 5 6.647 4.430 -3.756 1.00 3.04 C ATOM 61 O TRP A 5 6.365 5.627 -3.761 1.00 1.45 O ATOM 62 CB TRP A 5 4.424 3.290 -3.646 1.00 73.41 C ATOM 63 CG TRP A 5 3.357 4.226 -4.129 1.00 22.50 C ATOM 64 CD1 TRP A 5 2.398 3.962 -5.064 1.00 74.03 C ATOM 65 CD2 TRP A 5 3.144 5.575 -3.702 1.00 11.23 C ATOM 66 NE1 TRP A 5 1.601 5.067 -5.244 1.00 75.32 N ATOM 67 CE2 TRP A 5 2.037 6.069 -4.419 1.00 40.43 C ATOM 68 CE3 TRP A 5 3.779 6.414 -2.781 1.00 74.34 C ATOM 69 CZ2 TRP A 5 1.555 7.364 -4.245 1.00 33.35 C ATOM 70 CZ3 TRP A 5 3.299 7.698 -2.609 1.00 52.24 C ATOM 71 CH2 TRP A 5 2.195 8.163 -3.337 1.00 63.02 C ATOM 0 H TRP A 5 6.641 1.698 -3.623 1.00 3.03 H new ATOM 0 HA TRP A 5 5.517 3.754 -5.437 1.00 70.30 H new ATOM 0 HB2 TRP A 5 4.059 2.266 -3.719 1.00 73.41 H new ATOM 0 HB3 TRP A 5 4.618 3.485 -2.591 1.00 73.41 H new ATOM 0 HD1 TRP A 5 2.283 3.023 -5.585 1.00 74.03 H new ATOM 0 HE1 TRP A 5 0.812 5.130 -5.888 1.00 75.32 H new ATOM 0 HE3 TRP A 5 4.629 6.065 -2.214 1.00 74.34 H new ATOM 0 HZ2 TRP A 5 0.706 7.725 -4.807 1.00 33.35 H new ATOM 0 HZ3 TRP A 5 3.783 8.355 -1.901 1.00 52.24 H new ATOM 0 HH2 TRP A 5 1.843 9.171 -3.178 1.00 63.02 H new ATOM 82 N GLY A 6 7.744 3.948 -3.179 1.00 62.21 N ATOM 83 CA GLY A 6 8.682 4.832 -2.513 1.00 0.33 C ATOM 84 C GLY A 6 10.026 4.885 -3.212 1.00 11.41 C ATOM 85 O GLY A 6 10.948 5.557 -2.749 1.00 20.35 O ATOM 0 H GLY A 6 7.999 2.961 -3.161 1.00 62.21 H new ATOM 0 HA2 GLY A 6 8.260 5.836 -2.467 1.00 0.33 H new ATOM 0 HA3 GLY A 6 8.824 4.498 -1.485 1.00 0.33 H new ATOM 89 N ARG A 7 10.138 4.175 -4.329 1.00 62.14 N ATOM 90 CA ARG A 7 11.380 4.142 -5.092 1.00 23.30 C ATOM 91 C ARG A 7 11.159 4.648 -6.514 1.00 73.54 C ATOM 92 O ARG A 7 12.045 5.258 -7.113 1.00 74.34 O ATOM 93 CB ARG A 7 11.944 2.720 -5.127 1.00 4.11 C ATOM 94 CG ARG A 7 13.059 2.532 -6.143 1.00 74.24 C ATOM 95 CD ARG A 7 14.085 1.517 -5.664 1.00 35.12 C ATOM 96 NE ARG A 7 14.215 0.393 -6.587 1.00 24.11 N ATOM 97 CZ ARG A 7 14.843 -0.738 -6.284 1.00 3.23 C ATOM 98 NH1 ARG A 7 15.394 -0.894 -5.088 1.00 3.11 N ATOM 99 NH2 ARG A 7 14.920 -1.716 -7.178 1.00 5.55 N ATOM 0 H ARG A 7 9.384 3.615 -4.726 1.00 62.14 H new ATOM 0 HA ARG A 7 12.097 4.798 -4.599 1.00 23.30 H new ATOM 0 HB2 ARG A 7 12.319 2.463 -4.137 1.00 4.11 H new ATOM 0 HB3 ARG A 7 11.137 2.023 -5.353 1.00 4.11 H new ATOM 0 HG2 ARG A 7 12.636 2.203 -7.092 1.00 74.24 H new ATOM 0 HG3 ARG A 7 13.550 3.488 -6.327 1.00 74.24 H new ATOM 0 HD2 ARG A 7 15.052 2.006 -5.550 1.00 35.12 H new ATOM 0 HD3 ARG A 7 13.797 1.147 -4.680 1.00 35.12 H new ATOM 0 HE ARG A 7 13.801 0.481 -7.515 1.00 24.11 H new ATOM 0 HH11 ARG A 7 15.336 -0.145 -4.398 1.00 3.11 H new ATOM 0 HH12 ARG A 7 15.876 -1.763 -4.858 1.00 3.11 H new ATOM 0 HH21 ARG A 7 14.497 -1.600 -8.099 1.00 5.55 H new ATOM 0 HH22 ARG A 7 15.402 -2.584 -6.944 1.00 5.55 H new ATOM 113 N LYS A 8 9.970 4.389 -7.050 1.00 45.42 N ATOM 114 CA LYS A 8 9.631 4.818 -8.402 1.00 15.34 C ATOM 115 C LYS A 8 9.918 6.304 -8.589 1.00 42.44 C ATOM 116 O LYS A 8 10.926 6.680 -9.189 1.00 42.22 O ATOM 117 CB LYS A 8 8.156 4.533 -8.694 1.00 33.44 C ATOM 118 CG LYS A 8 7.927 3.249 -9.473 1.00 24.02 C ATOM 119 CD LYS A 8 6.451 3.018 -9.747 1.00 12.02 C ATOM 120 CE LYS A 8 6.060 3.499 -11.136 1.00 32.21 C ATOM 121 NZ LYS A 8 5.286 2.469 -11.882 1.00 35.41 N ATOM 0 H LYS A 8 9.226 3.884 -6.569 1.00 45.42 H new ATOM 0 HA LYS A 8 10.250 4.255 -9.101 1.00 15.34 H new ATOM 0 HB2 LYS A 8 7.612 4.478 -7.751 1.00 33.44 H new ATOM 0 HB3 LYS A 8 7.737 5.368 -9.255 1.00 33.44 H new ATOM 0 HG2 LYS A 8 8.470 3.293 -10.417 1.00 24.02 H new ATOM 0 HG3 LYS A 8 8.330 2.406 -8.912 1.00 24.02 H new ATOM 0 HD2 LYS A 8 6.224 1.956 -9.651 1.00 12.02 H new ATOM 0 HD3 LYS A 8 5.855 3.540 -8.999 1.00 12.02 H new ATOM 0 HE2 LYS A 8 5.466 4.409 -11.051 1.00 32.21 H new ATOM 0 HE3 LYS A 8 6.958 3.756 -11.698 1.00 32.21 H new ATOM 0 HZ1 LYS A 8 5.039 2.835 -12.823 1.00 35.41 H new ATOM 0 HZ2 LYS A 8 5.862 1.609 -11.985 1.00 35.41 H new ATOM 0 HZ3 LYS A 8 4.416 2.242 -11.359 1.00 35.41 H new ATOM 135 N CYS A 9 9.029 7.144 -8.072 1.00 55.43 N ATOM 136 CA CYS A 9 9.188 8.590 -8.183 1.00 12.13 C ATOM 137 C CYS A 9 9.261 9.236 -6.803 1.00 33.11 C ATOM 138 O CYS A 9 8.368 9.080 -5.970 1.00 11.25 O ATOM 139 CB CYS A 9 8.030 9.192 -8.980 1.00 42.24 C ATOM 140 SG CYS A 9 8.503 9.819 -10.609 1.00 63.22 S ATOM 0 H CYS A 9 8.190 6.849 -7.572 1.00 55.43 H new ATOM 0 HA CYS A 9 10.122 8.789 -8.708 1.00 12.13 H new ATOM 0 HB2 CYS A 9 7.256 8.435 -9.105 1.00 42.24 H new ATOM 0 HB3 CYS A 9 7.590 10.005 -8.403 1.00 42.24 H new ATOM 0 HG CYS A 9 7.457 10.306 -11.207 1.00 63.22 H new ATOM 146 N PRO A 10 10.350 9.978 -6.553 1.00 60.43 N ATOM 147 CA PRO A 10 10.566 10.661 -5.275 1.00 4.14 C ATOM 148 C PRO A 10 9.605 11.827 -5.071 1.00 4.42 C ATOM 149 O PRO A 10 9.143 12.077 -3.957 1.00 31.33 O ATOM 150 CB PRO A 10 12.007 11.168 -5.382 1.00 72.44 C ATOM 151 CG PRO A 10 12.254 11.299 -6.846 1.00 14.13 C ATOM 152 CD PRO A 10 11.454 10.207 -7.500 1.00 61.43 C ATOM 0 HA PRO A 10 10.394 10.000 -4.426 1.00 4.14 H new ATOM 0 HB2 PRO A 10 12.129 12.124 -4.873 1.00 72.44 H new ATOM 0 HB3 PRO A 10 12.707 10.470 -4.923 1.00 72.44 H new ATOM 0 HG2 PRO A 10 11.945 12.280 -7.208 1.00 14.13 H new ATOM 0 HG3 PRO A 10 13.315 11.195 -7.074 1.00 14.13 H new ATOM 0 HD2 PRO A 10 11.086 10.511 -8.480 1.00 61.43 H new ATOM 0 HD3 PRO A 10 12.050 9.306 -7.648 1.00 61.43 H new ATOM 160 N LEU A 11 9.308 12.539 -6.153 1.00 22.25 N ATOM 161 CA LEU A 11 8.401 13.680 -6.093 1.00 31.45 C ATOM 162 C LEU A 11 7.243 13.405 -5.139 1.00 32.43 C ATOM 163 O LEU A 11 7.232 13.883 -4.004 1.00 51.44 O ATOM 164 CB LEU A 11 7.862 14.002 -7.487 1.00 62.25 C ATOM 165 CG LEU A 11 7.929 15.470 -7.910 1.00 73.22 C ATOM 166 CD1 LEU A 11 8.705 15.616 -9.209 1.00 43.55 C ATOM 167 CD2 LEU A 11 6.528 16.047 -8.056 1.00 22.13 C ATOM 0 H LEU A 11 9.682 12.346 -7.082 1.00 22.25 H new ATOM 0 HA LEU A 11 8.960 14.538 -5.719 1.00 31.45 H new ATOM 0 HB2 LEU A 11 8.416 13.409 -8.215 1.00 62.25 H new ATOM 0 HB3 LEU A 11 6.823 13.677 -7.537 1.00 62.25 H new ATOM 0 HG LEU A 11 8.452 16.029 -7.134 1.00 73.22 H new ATOM 0 HD11 LEU A 11 8.742 16.667 -9.494 1.00 43.55 H new ATOM 0 HD12 LEU A 11 9.719 15.241 -9.071 1.00 43.55 H new ATOM 0 HD13 LEU A 11 8.211 15.044 -9.994 1.00 43.55 H new ATOM 0 HD21 LEU A 11 6.595 17.092 -8.357 1.00 22.13 H new ATOM 0 HD22 LEU A 11 5.980 15.485 -8.813 1.00 22.13 H new ATOM 0 HD23 LEU A 11 6.005 15.977 -7.102 1.00 22.13 H new ATOM 179 N PHE A 12 6.270 12.629 -5.605 1.00 60.25 N ATOM 180 CA PHE A 12 5.107 12.289 -4.794 1.00 24.44 C ATOM 181 C PHE A 12 5.172 10.835 -4.333 1.00 40.23 C ATOM 182 O PHE A 12 4.631 10.479 -3.287 1.00 44.30 O ATOM 183 CB PHE A 12 3.819 12.528 -5.584 1.00 3.31 C ATOM 184 CG PHE A 12 3.244 13.902 -5.389 1.00 74.25 C ATOM 185 CD1 PHE A 12 4.071 14.987 -5.151 1.00 23.03 C ATOM 186 CD2 PHE A 12 1.874 14.108 -5.445 1.00 65.20 C ATOM 187 CE1 PHE A 12 3.545 16.252 -4.972 1.00 11.43 C ATOM 188 CE2 PHE A 12 1.342 15.371 -5.267 1.00 64.23 C ATOM 189 CZ PHE A 12 2.178 16.444 -5.029 1.00 44.21 C ATOM 0 H PHE A 12 6.264 12.224 -6.541 1.00 60.25 H new ATOM 0 HA PHE A 12 5.109 12.932 -3.914 1.00 24.44 H new ATOM 0 HB2 PHE A 12 4.018 12.373 -6.644 1.00 3.31 H new ATOM 0 HB3 PHE A 12 3.077 11.787 -5.287 1.00 3.31 H new ATOM 0 HD1 PHE A 12 5.140 14.843 -5.105 1.00 23.03 H new ATOM 0 HD2 PHE A 12 1.215 13.272 -5.630 1.00 65.20 H new ATOM 0 HE1 PHE A 12 4.201 17.090 -4.788 1.00 11.43 H new ATOM 0 HE2 PHE A 12 0.273 15.519 -5.314 1.00 64.23 H new ATOM 0 HZ PHE A 12 1.764 17.431 -4.888 1.00 44.21 H new ATOM 199 N GLY A 13 5.838 9.999 -5.124 1.00 72.02 N ATOM 200 CA GLY A 13 5.961 8.594 -4.782 1.00 73.04 C ATOM 201 C GLY A 13 6.982 8.351 -3.689 1.00 32.42 C ATOM 202 O GLY A 13 7.945 7.609 -3.882 1.00 63.21 O ATOM 0 H GLY A 13 6.294 10.270 -5.995 1.00 72.02 H new ATOM 0 HA2 GLY A 13 4.991 8.215 -4.460 1.00 73.04 H new ATOM 0 HA3 GLY A 13 6.244 8.030 -5.671 1.00 73.04 H new ATOM 206 N LYS A 14 6.773 8.978 -2.536 1.00 71.23 N ATOM 207 CA LYS A 14 7.682 8.827 -1.407 1.00 23.24 C ATOM 208 C LYS A 14 7.148 7.803 -0.411 1.00 34.33 C ATOM 209 O LYS A 14 7.699 6.712 -0.272 1.00 20.22 O ATOM 210 CB LYS A 14 7.889 10.173 -0.709 1.00 23.14 C ATOM 211 CG LYS A 14 9.328 10.658 -0.737 1.00 64.20 C ATOM 212 CD LYS A 14 10.073 10.268 0.529 1.00 64.35 C ATOM 213 CE LYS A 14 11.418 9.632 0.210 1.00 31.51 C ATOM 214 NZ LYS A 14 12.454 10.653 -0.106 1.00 50.40 N ATOM 0 H LYS A 14 5.981 9.596 -2.359 1.00 71.23 H new ATOM 0 HA LYS A 14 8.639 8.471 -1.789 1.00 23.24 H new ATOM 0 HB2 LYS A 14 7.253 10.920 -1.184 1.00 23.14 H new ATOM 0 HB3 LYS A 14 7.563 10.089 0.328 1.00 23.14 H new ATOM 0 HG2 LYS A 14 9.838 10.238 -1.604 1.00 64.20 H new ATOM 0 HG3 LYS A 14 9.345 11.742 -0.851 1.00 64.20 H new ATOM 0 HD2 LYS A 14 10.225 11.151 1.150 1.00 64.35 H new ATOM 0 HD3 LYS A 14 9.468 9.571 1.109 1.00 64.35 H new ATOM 0 HE2 LYS A 14 11.746 9.032 1.059 1.00 31.51 H new ATOM 0 HE3 LYS A 14 11.307 8.953 -0.636 1.00 31.51 H new ATOM 0 HZ1 LYS A 14 13.355 10.179 -0.318 1.00 50.40 H new ATOM 0 HZ2 LYS A 14 12.153 11.209 -0.932 1.00 50.40 H new ATOM 0 HZ3 LYS A 14 12.579 11.285 0.710 1.00 50.40 H new ATOM 228 N ASN A 15 6.070 8.162 0.279 1.00 74.50 N ATOM 229 CA ASN A 15 5.460 7.273 1.261 1.00 31.34 C ATOM 230 C ASN A 15 4.004 6.985 0.906 1.00 45.14 C ATOM 231 O ASN A 15 3.678 5.912 0.398 1.00 51.12 O ATOM 232 CB ASN A 15 5.543 7.890 2.659 1.00 74.00 C ATOM 233 CG ASN A 15 6.862 7.592 3.345 1.00 13.24 C ATOM 234 OD1 ASN A 15 7.729 8.459 3.450 1.00 44.22 O ATOM 235 ND2 ASN A 15 7.018 6.361 3.817 1.00 21.22 N ATOM 0 H ASN A 15 5.601 9.062 0.176 1.00 74.50 H new ATOM 0 HA ASN A 15 6.010 6.332 1.252 1.00 31.34 H new ATOM 0 HB2 ASN A 15 5.411 8.969 2.585 1.00 74.00 H new ATOM 0 HB3 ASN A 15 4.725 7.510 3.270 1.00 74.00 H new ATOM 0 HD21 ASN A 15 7.884 6.102 4.289 1.00 21.22 H new ATOM 0 HD22 ASN A 15 6.272 5.674 3.707 1.00 21.22 H new ATOM 242 N LYS A 16 3.133 7.951 1.175 1.00 3.51 N ATOM 243 CA LYS A 16 1.712 7.805 0.882 1.00 24.13 C ATOM 244 C LYS A 16 1.243 8.883 -0.090 1.00 21.43 C ATOM 245 O LYS A 16 0.519 8.599 -1.043 1.00 74.24 O ATOM 246 CB LYS A 16 0.895 7.877 2.174 1.00 75.32 C ATOM 247 CG LYS A 16 1.195 6.750 3.147 1.00 35.02 C ATOM 248 CD LYS A 16 -0.081 6.116 3.676 1.00 21.33 C ATOM 249 CE LYS A 16 0.063 5.707 5.134 1.00 1.13 C ATOM 250 NZ LYS A 16 -0.978 4.723 5.540 1.00 70.42 N ATOM 0 H LYS A 16 3.386 8.845 1.596 1.00 3.51 H new ATOM 0 HA LYS A 16 1.560 6.831 0.417 1.00 24.13 H new ATOM 0 HB2 LYS A 16 1.090 8.831 2.664 1.00 75.32 H new ATOM 0 HB3 LYS A 16 -0.166 7.858 1.925 1.00 75.32 H new ATOM 0 HG2 LYS A 16 1.801 5.992 2.651 1.00 35.02 H new ATOM 0 HG3 LYS A 16 1.784 7.134 3.980 1.00 35.02 H new ATOM 0 HD2 LYS A 16 -0.907 6.819 3.574 1.00 21.33 H new ATOM 0 HD3 LYS A 16 -0.331 5.242 3.075 1.00 21.33 H new ATOM 0 HE2 LYS A 16 1.052 5.277 5.294 1.00 1.13 H new ATOM 0 HE3 LYS A 16 -0.006 6.591 5.768 1.00 1.13 H new ATOM 0 HZ1 LYS A 16 -0.845 4.470 6.540 1.00 70.42 H new ATOM 0 HZ2 LYS A 16 -1.921 5.142 5.411 1.00 70.42 H new ATOM 0 HZ3 LYS A 16 -0.896 3.869 4.953 1.00 70.42 H new ATOM 264 N SER A 17 1.662 10.120 0.158 1.00 71.40 N ATOM 265 CA SER A 17 1.282 11.240 -0.694 1.00 43.23 C ATOM 266 C SER A 17 2.516 11.909 -1.294 1.00 34.02 C ATOM 267 O SER A 17 2.663 11.985 -2.514 1.00 30.53 O ATOM 268 CB SER A 17 0.471 12.263 0.103 1.00 34.22 C ATOM 269 OG SER A 17 1.076 12.529 1.356 1.00 0.04 O ATOM 0 H SER A 17 2.264 10.371 0.942 1.00 71.40 H new ATOM 0 HA SER A 17 0.667 10.854 -1.507 1.00 43.23 H new ATOM 0 HB2 SER A 17 0.386 13.188 -0.467 1.00 34.22 H new ATOM 0 HB3 SER A 17 -0.541 11.889 0.257 1.00 34.22 H new ATOM 0 HG SER A 17 0.539 13.187 1.845 1.00 0.04 H new ATOM 275 N ARG A 18 3.399 12.393 -0.427 1.00 32.13 N ATOM 276 CA ARG A 18 4.619 13.057 -0.869 1.00 61.31 C ATOM 277 C ARG A 18 5.819 12.592 -0.049 1.00 31.02 C ATOM 278 O ARG A 18 5.675 12.187 1.105 1.00 40.31 O ATOM 279 CB ARG A 18 4.469 14.575 -0.757 1.00 75.01 C ATOM 280 CG ARG A 18 3.786 15.210 -1.958 1.00 64.40 C ATOM 281 CD ARG A 18 2.621 16.090 -1.536 1.00 11.33 C ATOM 282 NE ARG A 18 3.057 17.222 -0.722 1.00 51.11 N ATOM 283 CZ ARG A 18 2.244 17.917 0.067 1.00 63.45 C ATOM 284 NH1 ARG A 18 0.960 17.596 0.148 1.00 43.23 N ATOM 285 NH2 ARG A 18 2.716 18.934 0.776 1.00 32.44 N ATOM 0 H ARG A 18 3.292 12.338 0.586 1.00 32.13 H new ATOM 0 HA ARG A 18 4.789 12.792 -1.913 1.00 61.31 H new ATOM 0 HB2 ARG A 18 3.898 14.810 0.141 1.00 75.01 H new ATOM 0 HB3 ARG A 18 5.456 15.021 -0.633 1.00 75.01 H new ATOM 0 HG2 ARG A 18 4.509 15.805 -2.516 1.00 64.40 H new ATOM 0 HG3 ARG A 18 3.429 14.429 -2.630 1.00 64.40 H new ATOM 0 HD2 ARG A 18 2.105 16.458 -2.423 1.00 11.33 H new ATOM 0 HD3 ARG A 18 1.902 15.494 -0.973 1.00 11.33 H new ATOM 0 HE ARG A 18 4.039 17.494 -0.761 1.00 51.11 H new ATOM 0 HH11 ARG A 18 0.594 16.814 -0.396 1.00 43.23 H new ATOM 0 HH12 ARG A 18 0.338 18.131 0.754 1.00 43.23 H new ATOM 0 HH21 ARG A 18 3.703 19.183 0.716 1.00 32.44 H new ATOM 0 HH22 ARG A 18 2.092 19.467 1.381 1.00 32.44 H new TER 299 ARG A 18