USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 149 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 : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -3.27 K(o=-3.3,f=-0.47) USER MOD Single : B 17 GLN : amide:sc= -0.206 K(o=-0.21,f=-1.2) USER MOD Single : B 19 LYS NZ :NH3+ -137:sc= -0.353 (180deg=-0.726) USER MOD Single : B 22 ASN : amide:sc= -6.17! K(o=-6.2!,f=-5.6) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.715 -9.293 -1.092 1.00 0.61 N ATOM 81 CA ARG B 7 1.397 -8.873 -0.566 1.00 0.80 C ATOM 82 C ARG B 7 1.014 -7.521 -1.175 1.00 0.65 C ATOM 83 O ARG B 7 -0.139 -7.249 -1.439 1.00 0.56 O ATOM 84 CB ARG B 7 1.596 -8.775 0.949 1.00 1.16 C ATOM 85 CG ARG B 7 0.430 -8.014 1.600 1.00 1.10 C ATOM 86 CD ARG B 7 0.888 -7.424 2.939 1.00 0.92 C ATOM 87 NE ARG B 7 0.741 -5.942 2.784 1.00 0.41 N ATOM 88 CZ ARG B 7 1.707 -5.221 2.273 1.00 0.93 C ATOM 89 NH1 ARG B 7 2.827 -5.775 1.888 1.00 1.61 N ATOM 90 NH2 ARG B 7 1.550 -3.932 2.150 1.00 1.08 N ATOM 0 HA ARG B 7 0.592 -9.565 -0.813 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.669 -9.775 1.377 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.535 -8.266 1.166 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.087 -7.219 0.939 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.414 -8.685 1.756 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.279 -7.796 3.763 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.920 -7.697 3.157 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.123 -5.488 3.080 1.00 0.41 H new ATOM 0 HH11 ARG B 7 2.957 -6.782 1.984 1.00 1.61 H new ATOM 0 HH12 ARG B 7 3.571 -5.200 1.492 1.00 1.61 H new ATOM 0 HH21 ARG B 7 0.680 -3.493 2.451 1.00 1.08 H new ATOM 0 HH22 ARG B 7 2.297 -3.363 1.753 1.00 1.08 H new ATOM 104 N ARG B 8 1.985 -6.681 -1.413 1.00 0.68 N ATOM 105 CA ARG B 8 1.695 -5.348 -2.022 1.00 0.67 C ATOM 106 C ARG B 8 0.974 -5.554 -3.340 1.00 0.48 C ATOM 107 O ARG B 8 0.037 -4.849 -3.661 1.00 0.50 O ATOM 108 CB ARG B 8 3.066 -4.706 -2.239 1.00 0.77 C ATOM 109 CG ARG B 8 2.951 -3.186 -2.131 1.00 0.73 C ATOM 110 CD ARG B 8 2.905 -2.782 -0.656 1.00 0.73 C ATOM 111 NE ARG B 8 4.155 -3.342 -0.065 1.00 0.85 N ATOM 112 CZ ARG B 8 5.322 -2.804 -0.323 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.418 -1.761 -1.104 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.401 -3.316 0.205 1.00 1.16 N ATOM 0 H ARG B 8 2.969 -6.860 -1.212 1.00 0.68 H new ATOM 0 HA ARG B 8 1.059 -4.719 -1.398 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.773 -5.079 -1.499 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.455 -4.981 -3.219 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.799 -2.710 -2.623 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.052 -2.841 -2.642 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.866 -1.698 -0.544 1.00 0.73 H new ATOM 0 HD3 ARG B 8 2.020 -3.185 -0.163 1.00 0.73 H new ATOM 0 HE ARG B 8 4.101 -4.155 0.549 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.579 -1.357 -1.520 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.332 -1.351 -1.297 1.00 1.43 H new ATOM 0 HH21 ARG B 8 6.333 -4.131 0.815 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.312 -2.901 0.007 1.00 1.16 H new ATOM 128 N GLU B 9 1.363 -6.545 -4.086 1.00 0.38 N ATOM 129 CA GLU B 9 0.641 -6.815 -5.355 1.00 0.34 C ATOM 130 C GLU B 9 -0.798 -7.147 -4.991 1.00 0.31 C ATOM 131 O GLU B 9 -1.730 -6.829 -5.702 1.00 0.34 O ATOM 132 CB GLU B 9 1.346 -8.012 -5.997 1.00 0.40 C ATOM 133 CG GLU B 9 2.784 -7.631 -6.363 1.00 0.59 C ATOM 134 CD GLU B 9 3.048 -7.971 -7.832 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.852 -9.118 -8.198 1.00 1.73 O ATOM 136 OE2 GLU B 9 3.439 -7.078 -8.565 1.00 1.88 O ATOM 0 H GLU B 9 2.139 -7.173 -3.876 1.00 0.38 H new ATOM 0 HA GLU B 9 0.640 -5.974 -6.048 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.348 -8.857 -5.309 1.00 0.40 H new ATOM 0 HB3 GLU B 9 0.806 -8.329 -6.889 1.00 0.40 H new ATOM 0 HG2 GLU B 9 2.944 -6.566 -6.191 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.486 -8.166 -5.724 1.00 0.59 H new ATOM 143 N ARG B 10 -0.974 -7.738 -3.843 1.00 0.31 N ATOM 144 CA ARG B 10 -2.340 -8.048 -3.364 1.00 0.38 C ATOM 145 C ARG B 10 -2.976 -6.756 -2.863 1.00 0.35 C ATOM 146 O ARG B 10 -4.177 -6.668 -2.693 1.00 0.40 O ATOM 147 CB ARG B 10 -2.149 -9.040 -2.215 1.00 0.46 C ATOM 148 CG ARG B 10 -2.692 -10.410 -2.618 1.00 0.73 C ATOM 149 CD ARG B 10 -2.266 -11.449 -1.578 1.00 0.67 C ATOM 150 NE ARG B 10 -3.449 -12.342 -1.417 1.00 1.55 N ATOM 151 CZ ARG B 10 -4.500 -11.945 -0.739 1.00 2.12 C ATOM 152 NH1 ARG B 10 -4.533 -10.757 -0.188 1.00 3.14 N ATOM 153 NH2 ARG B 10 -5.524 -12.743 -0.611 1.00 2.20 N ATOM 0 H ARG B 10 -0.222 -8.020 -3.215 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.985 -8.466 -4.137 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.092 -9.118 -1.962 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.665 -8.682 -1.324 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.779 -10.376 -2.691 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.315 -10.688 -3.602 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.392 -12.008 -1.914 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.998 -10.975 -0.634 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.441 -13.271 -1.838 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -3.736 -10.128 -0.283 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -5.356 -10.461 0.336 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -5.505 -13.670 -1.037 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -6.344 -12.440 -0.085 1.00 2.20 H new ATOM 167 N ARG B 11 -2.175 -5.744 -2.638 1.00 0.29 N ATOM 168 CA ARG B 11 -2.736 -4.457 -2.165 1.00 0.29 C ATOM 169 C ARG B 11 -3.002 -3.538 -3.349 1.00 0.24 C ATOM 170 O ARG B 11 -3.438 -2.423 -3.174 1.00 0.25 O ATOM 171 CB ARG B 11 -1.671 -3.844 -1.260 1.00 0.32 C ATOM 172 CG ARG B 11 -1.480 -4.705 -0.008 1.00 0.41 C ATOM 173 CD ARG B 11 -2.816 -4.855 0.733 1.00 0.55 C ATOM 174 NE ARG B 11 -2.993 -6.328 0.903 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.099 -6.817 1.408 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.072 -6.026 1.780 1.00 1.76 N ATOM 177 NH2 ARG B 11 -4.230 -8.109 1.544 1.00 3.24 N ATOM 0 H ARG B 11 -1.163 -5.760 -2.763 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.679 -4.600 -1.638 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.728 -3.761 -1.800 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.964 -2.834 -0.974 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.097 -5.687 -0.286 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.740 -4.248 0.649 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.794 -4.345 1.696 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.637 -4.421 0.162 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.244 -6.961 0.623 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.975 -5.016 1.678 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -5.928 -6.419 2.172 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -3.474 -8.731 1.258 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -5.088 -8.496 1.936 1.00 3.24 H new ATOM 191 N ALA B 12 -2.767 -3.990 -4.559 1.00 0.24 N ATOM 192 CA ALA B 12 -3.048 -3.103 -5.729 1.00 0.28 C ATOM 193 C ALA B 12 -4.494 -2.622 -5.629 1.00 0.31 C ATOM 194 O ALA B 12 -4.842 -1.556 -6.093 1.00 0.33 O ATOM 195 CB ALA B 12 -2.847 -3.979 -6.966 1.00 0.34 C ATOM 0 H ALA B 12 -2.400 -4.915 -4.783 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.402 -2.226 -5.769 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -3.037 -3.390 -7.863 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.822 -4.350 -6.986 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.538 -4.821 -6.931 1.00 0.34 H new ATOM 201 N GLU B 13 -5.328 -3.398 -4.988 1.00 0.34 N ATOM 202 CA GLU B 13 -6.741 -2.983 -4.809 1.00 0.41 C ATOM 203 C GLU B 13 -6.800 -1.940 -3.697 1.00 0.38 C ATOM 204 O GLU B 13 -7.593 -1.021 -3.738 1.00 0.42 O ATOM 205 CB GLU B 13 -7.495 -4.255 -4.412 1.00 0.48 C ATOM 206 CG GLU B 13 -7.711 -5.127 -5.651 1.00 0.52 C ATOM 207 CD GLU B 13 -8.125 -6.535 -5.219 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.241 -6.685 -4.746 1.00 1.18 O ATOM 209 OE2 GLU B 13 -7.320 -7.439 -5.368 1.00 1.15 O ATOM 0 H GLU B 13 -5.087 -4.302 -4.582 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.176 -2.542 -5.706 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.930 -4.806 -3.660 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.455 -3.997 -3.964 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -8.481 -4.689 -6.287 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.796 -5.171 -6.242 1.00 0.52 H new ATOM 216 N LYS B 14 -5.931 -2.051 -2.721 1.00 0.33 N ATOM 217 CA LYS B 14 -5.905 -1.038 -1.635 1.00 0.33 C ATOM 218 C LYS B 14 -5.145 0.180 -2.154 1.00 0.28 C ATOM 219 O LYS B 14 -5.448 1.315 -1.842 1.00 0.30 O ATOM 220 CB LYS B 14 -5.146 -1.701 -0.483 1.00 0.31 C ATOM 221 CG LYS B 14 -5.899 -2.943 -0.010 1.00 0.38 C ATOM 222 CD LYS B 14 -7.071 -2.524 0.882 1.00 1.23 C ATOM 223 CE LYS B 14 -7.191 -3.496 2.058 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.293 -2.953 2.903 1.00 1.83 N ATOM 0 H LYS B 14 -5.243 -2.799 -2.635 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.895 -0.716 -1.312 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.142 -1.975 -0.808 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -5.033 -0.998 0.342 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.265 -3.507 -0.868 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.227 -3.601 0.541 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.917 -1.509 1.249 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.996 -2.518 0.306 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.419 -4.505 1.714 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -6.258 -3.554 2.618 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -8.432 -3.569 3.729 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.045 -1.995 3.223 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.171 -2.916 2.347 1.00 1.83 H new ATOM 238 N GLN B 15 -4.165 -0.078 -2.970 1.00 0.25 N ATOM 239 CA GLN B 15 -3.347 1.001 -3.573 1.00 0.24 C ATOM 240 C GLN B 15 -4.151 1.705 -4.655 1.00 0.28 C ATOM 241 O GLN B 15 -4.238 2.909 -4.689 1.00 0.28 O ATOM 242 CB GLN B 15 -2.154 0.261 -4.186 1.00 0.24 C ATOM 243 CG GLN B 15 -0.897 0.558 -3.375 1.00 0.25 C ATOM 244 CD GLN B 15 0.059 -0.628 -3.479 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.177 -0.490 -3.936 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.340 -1.800 -3.070 1.00 0.33 N ATOM 0 H GLN B 15 -3.891 -1.020 -3.250 1.00 0.25 H new ATOM 0 HA GLN B 15 -3.040 1.762 -2.856 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.346 -0.812 -4.199 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -2.013 0.572 -5.221 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.415 1.462 -3.746 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -1.157 0.741 -2.332 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -1.278 -1.914 -2.687 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.286 -2.603 -3.133 1.00 0.33 H new ATOM 255 N ALA B 16 -4.745 0.959 -5.537 1.00 0.35 N ATOM 256 CA ALA B 16 -5.552 1.595 -6.616 1.00 0.41 C ATOM 257 C ALA B 16 -6.778 2.269 -6.006 1.00 0.40 C ATOM 258 O ALA B 16 -7.288 3.237 -6.537 1.00 0.43 O ATOM 259 CB ALA B 16 -5.962 0.455 -7.549 1.00 0.48 C ATOM 0 H ALA B 16 -4.709 -0.060 -5.561 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.996 2.362 -7.155 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.560 0.853 -8.369 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.070 -0.025 -7.951 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.549 -0.277 -6.993 1.00 0.48 H new ATOM 265 N GLN B 17 -7.240 1.792 -4.879 1.00 0.40 N ATOM 266 CA GLN B 17 -8.411 2.451 -4.240 1.00 0.42 C ATOM 267 C GLN B 17 -7.906 3.681 -3.505 1.00 0.37 C ATOM 268 O GLN B 17 -8.549 4.713 -3.461 1.00 0.40 O ATOM 269 CB GLN B 17 -8.981 1.422 -3.265 1.00 0.45 C ATOM 270 CG GLN B 17 -9.905 0.461 -4.015 1.00 0.53 C ATOM 271 CD GLN B 17 -11.226 1.164 -4.332 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.749 1.896 -3.515 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.794 0.971 -5.491 1.00 1.33 N ATOM 0 H GLN B 17 -6.862 0.986 -4.381 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.176 2.765 -4.950 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -8.171 0.868 -2.791 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.531 1.925 -2.470 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.429 0.127 -4.937 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -10.090 -0.428 -3.411 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.356 0.357 -6.178 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.676 1.434 -5.710 1.00 1.33 H new ATOM 282 N TRP B 18 -6.731 3.578 -2.958 1.00 0.32 N ATOM 283 CA TRP B 18 -6.125 4.731 -2.252 1.00 0.30 C ATOM 284 C TRP B 18 -5.590 5.710 -3.290 1.00 0.31 C ATOM 285 O TRP B 18 -5.812 6.903 -3.225 1.00 0.35 O ATOM 286 CB TRP B 18 -4.956 4.140 -1.465 1.00 0.25 C ATOM 287 CG TRP B 18 -4.166 5.260 -0.877 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.285 5.756 0.372 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.141 6.039 -1.526 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.392 6.809 0.513 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.660 7.010 -0.630 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.589 5.984 -2.799 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.660 7.902 -0.997 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.589 6.867 -3.174 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.122 7.824 -2.284 1.00 0.38 C ATOM 0 H TRP B 18 -6.159 2.733 -2.971 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.833 5.254 -1.609 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.324 3.482 -0.678 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.327 3.535 -2.118 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.961 5.395 1.133 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.292 7.365 1.362 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.942 5.246 -3.504 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.304 8.644 -0.298 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.169 6.810 -4.168 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.343 8.508 -2.586 1.00 0.38 H new ATOM 306 N LYS B 19 -4.878 5.191 -4.245 1.00 0.30 N ATOM 307 CA LYS B 19 -4.298 6.045 -5.312 1.00 0.37 C ATOM 308 C LYS B 19 -5.428 6.756 -6.023 1.00 0.46 C ATOM 309 O LYS B 19 -5.304 7.892 -6.439 1.00 0.70 O ATOM 310 CB LYS B 19 -3.582 5.084 -6.265 1.00 0.40 C ATOM 311 CG LYS B 19 -2.255 4.619 -5.659 1.00 0.49 C ATOM 312 CD LYS B 19 -1.475 3.811 -6.699 1.00 0.96 C ATOM 313 CE LYS B 19 -0.013 3.682 -6.260 1.00 1.30 C ATOM 314 NZ LYS B 19 0.269 2.220 -6.279 1.00 1.92 N ATOM 0 H LYS B 19 -4.670 4.196 -4.333 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.610 6.798 -4.928 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.218 4.222 -6.468 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.400 5.577 -7.220 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.669 5.480 -5.337 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.440 4.010 -4.774 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.919 2.822 -6.814 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.531 4.300 -7.671 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.651 4.221 -6.936 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.138 4.100 -5.265 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 0.811 1.960 -5.430 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 -0.628 1.694 -6.292 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.821 1.984 -7.128 1.00 1.92 H new ATOM 328 N ALA B 20 -6.542 6.094 -6.152 1.00 0.44 N ATOM 329 CA ALA B 20 -7.692 6.735 -6.823 1.00 0.52 C ATOM 330 C ALA B 20 -8.096 7.993 -6.053 1.00 0.56 C ATOM 331 O ALA B 20 -8.581 8.952 -6.620 1.00 0.74 O ATOM 332 CB ALA B 20 -8.815 5.709 -6.780 1.00 0.55 C ATOM 0 H ALA B 20 -6.701 5.142 -5.822 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.460 7.031 -7.846 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.702 6.120 -7.262 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.503 4.806 -7.304 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -9.046 5.465 -5.743 1.00 0.55 H new ATOM 338 N ALA B 21 -7.893 7.989 -4.762 1.00 0.54 N ATOM 339 CA ALA B 21 -8.260 9.181 -3.949 1.00 0.66 C ATOM 340 C ALA B 21 -7.025 9.765 -3.277 1.00 0.73 C ATOM 341 O ALA B 21 -7.101 10.414 -2.253 1.00 0.99 O ATOM 342 CB ALA B 21 -9.259 8.673 -2.912 1.00 0.71 C ATOM 0 H ALA B 21 -7.490 7.213 -4.238 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.688 9.977 -4.559 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.574 9.500 -2.275 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.128 8.253 -3.419 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.789 7.903 -2.300 1.00 0.71 H new ATOM 348 N ASN B 22 -5.893 9.554 -3.872 1.00 0.73 N ATOM 349 CA ASN B 22 -4.627 10.107 -3.310 1.00 0.88 C ATOM 350 C ASN B 22 -3.586 10.304 -4.416 1.00 1.08 C ATOM 351 O ASN B 22 -2.460 9.863 -4.295 1.00 0.00 O ATOM 352 CB ASN B 22 -4.128 9.087 -2.294 1.00 0.93 C ATOM 353 CG ASN B 22 -5.097 9.020 -1.117 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.324 10.002 -0.439 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.677 7.890 -0.845 1.00 0.94 N ATOM 0 H ASN B 22 -5.783 9.017 -4.733 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.796 11.080 -2.849 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.040 8.106 -2.762 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.134 9.364 -1.944 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.325 7.825 -0.060 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.484 7.067 -1.416 1.00 0.94 H new ATOM 362 N PRO B 23 -3.990 10.994 -5.449 1.00 0.00 N ATOM 363 CA PRO B 23 -3.074 11.289 -6.567 1.00 0.00 C ATOM 364 C PRO B 23 -2.051 12.299 -6.060 1.00 0.00 C ATOM 365 O PRO B 23 -0.906 12.316 -6.468 1.00 0.00 O ATOM 366 CB PRO B 23 -3.982 11.882 -7.640 1.00 0.00 C ATOM 367 CG PRO B 23 -5.156 12.420 -6.892 1.00 0.00 C ATOM 368 CD PRO B 23 -5.313 11.567 -5.659 1.00 0.00 C ATOM 0 HA PRO B 23 -2.525 10.432 -6.957 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.474 12.669 -8.197 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.287 11.125 -8.363 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.997 13.464 -6.622 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.056 12.382 -7.506 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.630 12.161 -4.802 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.064 10.791 -5.805 1.00 0.00 H new