USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 hydrogens (4 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 NoAdj-H: A 14 SEP H2 : A 14 SEP N : A 13 MET C :(H bumps) USER MOD Set 1.1: A 12 MET CE :methyl -111:sc= -1.37 (180deg=-0.386) USER MOD Set 1.2: A 24 GLN : amide:sc= -0.927 K(o=-2.3,f=-12!) USER MOD Single : A 1 LYS N :NH3+ 172:sc= -0.705 (180deg=-0.856) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0179) USER MOD Single : A 8 GLN : amide:sc= -0.0968 X(o=-0.097,f=-0.28) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.629 0.591 0.376 1.00 3.42 N ATOM 2 CA LYS A 1 2.251 0.579 -0.943 1.00 21.04 C ATOM 3 C LYS A 1 3.161 1.790 -1.127 1.00 34.43 C ATOM 4 O LYS A 1 4.222 1.693 -1.744 1.00 50.44 O ATOM 5 CB LYS A 1 1.179 0.562 -2.034 1.00 40.55 C ATOM 6 CG LYS A 1 0.140 1.660 -1.883 1.00 41.15 C ATOM 7 CD LYS A 1 -1.029 1.456 -2.833 1.00 3.12 C ATOM 8 CE LYS A 1 -2.231 2.294 -2.425 1.00 44.32 C ATOM 9 NZ LYS A 1 -3.514 1.662 -2.839 1.00 42.34 N ATOM 0 H1 LYS A 1 0.914 -0.163 0.430 1.00 3.42 H new ATOM 0 H2 LYS A 1 2.355 0.432 1.104 1.00 3.42 H new ATOM 0 H3 LYS A 1 1.173 1.512 0.537 1.00 3.42 H new ATOM 0 HA LYS A 1 2.857 -0.323 -1.024 1.00 21.04 H new ATOM 0 HB2 LYS A 1 1.661 0.661 -3.007 1.00 40.55 H new ATOM 0 HB3 LYS A 1 0.677 -0.406 -2.024 1.00 40.55 H new ATOM 0 HG2 LYS A 1 -0.224 1.679 -0.856 1.00 41.15 H new ATOM 0 HG3 LYS A 1 0.602 2.628 -2.076 1.00 41.15 H new ATOM 0 HD2 LYS A 1 -0.726 1.721 -3.846 1.00 3.12 H new ATOM 0 HD3 LYS A 1 -1.307 0.402 -2.849 1.00 3.12 H new ATOM 0 HE2 LYS A 1 -2.227 2.433 -1.344 1.00 44.32 H new ATOM 0 HE3 LYS A 1 -2.153 3.284 -2.874 1.00 44.32 H new ATOM 0 HZ1 LYS A 1 -4.309 2.264 -2.543 1.00 42.34 H new ATOM 0 HZ2 LYS A 1 -3.529 1.553 -3.873 1.00 42.34 H new ATOM 0 HZ3 LYS A 1 -3.601 0.728 -2.391 1.00 42.34 H new ATOM 23 N LEU A 2 2.740 2.928 -0.586 1.00 75.32 N ATOM 24 CA LEU A 2 3.517 4.158 -0.690 1.00 23.45 C ATOM 25 C LEU A 2 4.967 3.921 -0.279 1.00 1.12 C ATOM 26 O LEU A 2 5.267 3.735 0.900 1.00 73.43 O ATOM 27 CB LEU A 2 2.899 5.250 0.185 1.00 43.12 C ATOM 28 CG LEU A 2 1.688 5.975 -0.403 1.00 1.10 C ATOM 29 CD1 LEU A 2 0.742 4.985 -1.065 1.00 24.25 C ATOM 30 CD2 LEU A 2 0.965 6.767 0.677 1.00 74.43 C ATOM 0 H LEU A 2 1.865 3.024 -0.071 1.00 75.32 H new ATOM 0 HA LEU A 2 3.501 4.483 -1.730 1.00 23.45 H new ATOM 0 HB2 LEU A 2 2.604 4.803 1.135 1.00 43.12 H new ATOM 0 HB3 LEU A 2 3.668 5.990 0.406 1.00 43.12 H new ATOM 0 HG LEU A 2 2.040 6.673 -1.163 1.00 1.10 H new ATOM 0 HD11 LEU A 2 -0.114 5.520 -1.478 1.00 24.25 H new ATOM 0 HD12 LEU A 2 1.264 4.463 -1.867 1.00 24.25 H new ATOM 0 HD13 LEU A 2 0.396 4.262 -0.326 1.00 24.25 H new ATOM 0 HD21 LEU A 2 0.106 7.277 0.241 1.00 74.43 H new ATOM 0 HD22 LEU A 2 0.626 6.089 1.460 1.00 74.43 H new ATOM 0 HD23 LEU A 2 1.645 7.504 1.105 1.00 74.43 H new ATOM 42 N GLY A 3 5.864 3.932 -1.260 1.00 44.41 N ATOM 43 CA GLY A 3 7.272 3.720 -0.980 1.00 44.13 C ATOM 44 C GLY A 3 7.803 2.447 -1.609 1.00 31.23 C ATOM 45 O GLY A 3 9.003 2.319 -1.852 1.00 40.34 O ATOM 0 H GLY A 3 5.641 4.084 -2.244 1.00 44.41 H new ATOM 0 HA2 GLY A 3 7.845 4.571 -1.350 1.00 44.13 H new ATOM 0 HA3 GLY A 3 7.423 3.679 0.099 1.00 44.13 H new ATOM 49 N PHE A 4 6.907 1.501 -1.871 1.00 24.53 N ATOM 50 CA PHE A 4 7.292 0.229 -2.472 1.00 44.12 C ATOM 51 C PHE A 4 7.306 0.330 -3.995 1.00 20.33 C ATOM 52 O PHE A 4 8.247 -0.119 -4.649 1.00 44.23 O ATOM 53 CB PHE A 4 6.334 -0.879 -2.032 1.00 15.14 C ATOM 54 CG PHE A 4 5.498 -1.429 -3.152 1.00 23.50 C ATOM 55 CD1 PHE A 4 6.002 -2.409 -3.993 1.00 2.42 C ATOM 56 CD2 PHE A 4 4.209 -0.967 -3.365 1.00 25.34 C ATOM 57 CE1 PHE A 4 5.236 -2.918 -5.025 1.00 2.34 C ATOM 58 CE2 PHE A 4 3.439 -1.473 -4.394 1.00 53.14 C ATOM 59 CZ PHE A 4 3.953 -2.448 -5.226 1.00 61.42 C ATOM 0 H PHE A 4 5.910 1.591 -1.677 1.00 24.53 H new ATOM 0 HA PHE A 4 8.298 -0.015 -2.132 1.00 44.12 H new ATOM 0 HB2 PHE A 4 6.910 -1.690 -1.587 1.00 15.14 H new ATOM 0 HB3 PHE A 4 5.676 -0.491 -1.254 1.00 15.14 H new ATOM 0 HD1 PHE A 4 7.005 -2.779 -3.840 1.00 2.42 H new ATOM 0 HD2 PHE A 4 3.802 -0.203 -2.719 1.00 25.34 H new ATOM 0 HE1 PHE A 4 5.640 -3.682 -5.673 1.00 2.34 H new ATOM 0 HE2 PHE A 4 2.435 -1.106 -4.548 1.00 53.14 H new ATOM 0 HZ PHE A 4 3.353 -2.842 -6.033 1.00 61.42 H new ATOM 69 N PHE A 5 6.255 0.921 -4.552 1.00 14.20 N ATOM 70 CA PHE A 5 6.144 1.080 -5.997 1.00 73.23 C ATOM 71 C PHE A 5 6.910 2.312 -6.470 1.00 13.25 C ATOM 72 O PHE A 5 7.337 2.389 -7.622 1.00 33.42 O ATOM 73 CB PHE A 5 4.674 1.190 -6.408 1.00 40.53 C ATOM 74 CG PHE A 5 3.973 2.377 -5.812 1.00 54.43 C ATOM 75 CD1 PHE A 5 3.968 3.598 -6.468 1.00 64.33 C ATOM 76 CD2 PHE A 5 3.318 2.273 -4.596 1.00 31.25 C ATOM 77 CE1 PHE A 5 3.324 4.692 -5.923 1.00 35.13 C ATOM 78 CE2 PHE A 5 2.671 3.363 -4.045 1.00 41.24 C ATOM 79 CZ PHE A 5 2.675 4.575 -4.709 1.00 70.51 C ATOM 0 H PHE A 5 5.468 1.298 -4.025 1.00 14.20 H new ATOM 0 HA PHE A 5 6.581 0.200 -6.468 1.00 73.23 H new ATOM 0 HB2 PHE A 5 4.612 1.249 -7.495 1.00 40.53 H new ATOM 0 HB3 PHE A 5 4.152 0.281 -6.108 1.00 40.53 H new ATOM 0 HD1 PHE A 5 4.474 3.695 -7.417 1.00 64.33 H new ATOM 0 HD2 PHE A 5 3.313 1.329 -4.072 1.00 31.25 H new ATOM 0 HE1 PHE A 5 3.328 5.637 -6.445 1.00 35.13 H new ATOM 0 HE2 PHE A 5 2.163 3.268 -3.097 1.00 41.24 H new ATOM 0 HZ PHE A 5 2.172 5.429 -4.280 1.00 70.51 H new ATOM 89 N LYS A 6 7.080 3.276 -5.571 1.00 34.02 N ATOM 90 CA LYS A 6 7.794 4.506 -5.893 1.00 21.43 C ATOM 91 C LYS A 6 9.276 4.229 -6.126 1.00 31.33 C ATOM 92 O LYS A 6 9.914 4.874 -6.957 1.00 62.04 O ATOM 93 CB LYS A 6 7.626 5.527 -4.766 1.00 4.14 C ATOM 94 CG LYS A 6 6.218 6.085 -4.655 1.00 31.11 C ATOM 95 CD LYS A 6 5.781 6.757 -5.946 1.00 3.02 C ATOM 96 CE LYS A 6 4.652 7.747 -5.704 1.00 72.24 C ATOM 97 NZ LYS A 6 5.146 9.016 -5.102 1.00 33.11 N ATOM 0 H LYS A 6 6.733 3.229 -4.613 1.00 34.02 H new ATOM 0 HA LYS A 6 7.370 4.914 -6.811 1.00 21.43 H new ATOM 0 HB2 LYS A 6 7.898 5.059 -3.820 1.00 4.14 H new ATOM 0 HB3 LYS A 6 8.322 6.350 -4.926 1.00 4.14 H new ATOM 0 HG2 LYS A 6 5.525 5.280 -4.410 1.00 31.11 H new ATOM 0 HG3 LYS A 6 6.174 6.804 -3.837 1.00 31.11 H new ATOM 0 HD2 LYS A 6 6.630 7.274 -6.394 1.00 3.02 H new ATOM 0 HD3 LYS A 6 5.456 6.000 -6.660 1.00 3.02 H new ATOM 0 HE2 LYS A 6 4.151 7.964 -6.647 1.00 72.24 H new ATOM 0 HE3 LYS A 6 3.910 7.297 -5.045 1.00 72.24 H new ATOM 0 HZ1 LYS A 6 4.374 9.712 -5.078 1.00 33.11 H new ATOM 0 HZ2 LYS A 6 5.479 8.834 -4.134 1.00 33.11 H new ATOM 0 HZ3 LYS A 6 5.931 9.389 -5.674 1.00 33.11 H new ATOM 111 N ARG A 7 9.816 3.265 -5.387 1.00 64.13 N ATOM 112 CA ARG A 7 11.223 2.903 -5.514 1.00 71.13 C ATOM 113 C ARG A 7 11.420 1.864 -6.614 1.00 72.23 C ATOM 114 O ARG A 7 12.461 1.829 -7.269 1.00 4.44 O ATOM 115 CB ARG A 7 11.754 2.362 -4.186 1.00 22.43 C ATOM 116 CG ARG A 7 11.282 0.952 -3.870 1.00 34.12 C ATOM 117 CD ARG A 7 12.293 -0.089 -4.324 1.00 33.42 C ATOM 118 NE ARG A 7 12.368 -1.218 -3.400 1.00 73.44 N ATOM 119 CZ ARG A 7 13.273 -2.186 -3.495 1.00 34.20 C ATOM 120 NH1 ARG A 7 14.175 -2.162 -4.466 1.00 74.34 N ATOM 121 NH2 ARG A 7 13.277 -3.180 -2.616 1.00 73.53 N ATOM 0 H ARG A 7 9.301 2.721 -4.695 1.00 64.13 H new ATOM 0 HA ARG A 7 11.780 3.801 -5.782 1.00 71.13 H new ATOM 0 HB2 ARG A 7 12.844 2.375 -4.208 1.00 22.43 H new ATOM 0 HB3 ARG A 7 11.443 3.029 -3.382 1.00 22.43 H new ATOM 0 HG2 ARG A 7 11.115 0.855 -2.797 1.00 34.12 H new ATOM 0 HG3 ARG A 7 10.325 0.769 -4.359 1.00 34.12 H new ATOM 0 HD2 ARG A 7 12.021 -0.450 -5.316 1.00 33.42 H new ATOM 0 HD3 ARG A 7 13.276 0.374 -4.411 1.00 33.42 H new ATOM 0 HE ARG A 7 11.689 -1.266 -2.641 1.00 73.44 H new ATOM 0 HH11 ARG A 7 14.176 -1.399 -5.143 1.00 74.34 H new ATOM 0 HH12 ARG A 7 14.869 -2.907 -4.536 1.00 74.34 H new ATOM 0 HH21 ARG A 7 12.585 -3.201 -1.867 1.00 73.53 H new ATOM 0 HH22 ARG A 7 13.972 -3.923 -2.689 1.00 73.53 H new ATOM 135 N GLN A 8 10.412 1.019 -6.811 1.00 3.44 N ATOM 136 CA GLN A 8 10.476 -0.021 -7.830 1.00 51.13 C ATOM 137 C GLN A 8 10.196 0.555 -9.214 1.00 41.53 C ATOM 138 O GLN A 8 10.684 0.043 -10.222 1.00 24.24 O ATOM 139 CB GLN A 8 9.475 -1.134 -7.516 1.00 72.15 C ATOM 140 CG GLN A 8 10.127 -2.423 -7.044 1.00 31.32 C ATOM 141 CD GLN A 8 10.999 -3.061 -8.108 1.00 12.53 C ATOM 142 OE1 GLN A 8 12.217 -2.879 -8.120 1.00 14.25 O ATOM 143 NE2 GLN A 8 10.379 -3.813 -9.009 1.00 74.01 N ATOM 0 H GLN A 8 9.542 1.035 -6.278 1.00 3.44 H new ATOM 0 HA GLN A 8 11.484 -0.436 -7.827 1.00 51.13 H new ATOM 0 HB2 GLN A 8 8.784 -0.784 -6.749 1.00 72.15 H new ATOM 0 HB3 GLN A 8 8.883 -1.341 -8.408 1.00 72.15 H new ATOM 0 HG2 GLN A 8 10.731 -2.217 -6.160 1.00 31.32 H new ATOM 0 HG3 GLN A 8 9.352 -3.129 -6.744 1.00 31.32 H new ATOM 0 HE21 GLN A 8 9.368 -3.937 -8.961 1.00 74.01 H new ATOM 0 HE22 GLN A 8 10.914 -4.267 -9.749 1.00 74.01 H new ATOM 152 N TYR A 9 9.407 1.623 -9.256 1.00 44.53 N ATOM 153 CA TYR A 9 9.060 2.268 -10.517 1.00 42.02 C ATOM 154 C TYR A 9 10.154 3.239 -10.952 1.00 14.11 C ATOM 155 O TYR A 9 10.347 3.483 -12.143 1.00 70.12 O ATOM 156 CB TYR A 9 7.728 3.008 -10.386 1.00 10.21 C ATOM 157 CG TYR A 9 6.528 2.090 -10.336 1.00 54.22 C ATOM 158 CD1 TYR A 9 6.685 0.710 -10.297 1.00 2.23 C ATOM 159 CD2 TYR A 9 5.236 2.602 -10.330 1.00 2.44 C ATOM 160 CE1 TYR A 9 5.591 -0.133 -10.252 1.00 4.32 C ATOM 161 CE2 TYR A 9 4.137 1.767 -10.283 1.00 53.34 C ATOM 162 CZ TYR A 9 4.319 0.401 -10.245 1.00 24.31 C ATOM 163 OH TYR A 9 3.227 -0.435 -10.200 1.00 52.42 O ATOM 0 H TYR A 9 8.996 2.060 -8.431 1.00 44.53 H new ATOM 0 HA TYR A 9 8.964 1.493 -11.278 1.00 42.02 H new ATOM 0 HB2 TYR A 9 7.747 3.616 -9.482 1.00 10.21 H new ATOM 0 HB3 TYR A 9 7.617 3.691 -11.228 1.00 10.21 H new ATOM 0 HD1 TYR A 9 7.679 0.289 -10.302 1.00 2.23 H new ATOM 0 HD2 TYR A 9 5.089 3.671 -10.363 1.00 2.44 H new ATOM 0 HE1 TYR A 9 5.731 -1.203 -10.222 1.00 4.32 H new ATOM 0 HE2 TYR A 9 3.140 2.182 -10.276 1.00 53.34 H new ATOM 0 HH TYR A 9 2.406 0.100 -10.200 1.00 52.42 H new ATOM 173 N LYS A 10 10.868 3.791 -9.977 1.00 34.24 N ATOM 174 CA LYS A 10 11.944 4.734 -10.255 1.00 51.21 C ATOM 175 C LYS A 10 13.226 4.000 -10.635 1.00 51.33 C ATOM 176 O LYS A 10 14.107 4.565 -11.283 1.00 51.45 O ATOM 177 CB LYS A 10 12.196 5.626 -9.037 1.00 61.03 C ATOM 178 CG LYS A 10 11.304 6.854 -8.988 1.00 3.52 C ATOM 179 CD LYS A 10 11.838 7.892 -8.014 1.00 74.11 C ATOM 180 CE LYS A 10 11.965 9.258 -8.670 1.00 10.31 C ATOM 181 NZ LYS A 10 10.701 10.040 -8.572 1.00 44.33 N ATOM 0 H LYS A 10 10.720 3.601 -8.986 1.00 34.24 H new ATOM 0 HA LYS A 10 11.639 5.356 -11.096 1.00 51.21 H new ATOM 0 HB2 LYS A 10 12.044 5.040 -8.130 1.00 61.03 H new ATOM 0 HB3 LYS A 10 13.238 5.944 -9.040 1.00 61.03 H new ATOM 0 HG2 LYS A 10 11.231 7.292 -9.984 1.00 3.52 H new ATOM 0 HG3 LYS A 10 10.296 6.561 -8.693 1.00 3.52 H new ATOM 0 HD2 LYS A 10 11.173 7.961 -7.153 1.00 74.11 H new ATOM 0 HD3 LYS A 10 12.811 7.575 -7.640 1.00 74.11 H new ATOM 0 HE2 LYS A 10 12.774 9.814 -8.197 1.00 10.31 H new ATOM 0 HE3 LYS A 10 12.235 9.134 -9.719 1.00 10.31 H new ATOM 0 HZ1 LYS A 10 10.828 10.965 -9.031 1.00 44.33 H new ATOM 0 HZ2 LYS A 10 9.934 9.521 -9.046 1.00 44.33 H new ATOM 0 HZ3 LYS A 10 10.457 10.181 -7.571 1.00 44.33 H new ATOM 195 N ASP A 11 13.323 2.739 -10.229 1.00 54.13 N ATOM 196 CA ASP A 11 14.496 1.927 -10.530 1.00 1.12 C ATOM 197 C ASP A 11 14.422 1.369 -11.948 1.00 2.23 C ATOM 198 O ASP A 11 15.442 1.223 -12.621 1.00 74.13 O ATOM 199 CB ASP A 11 14.621 0.782 -9.524 1.00 24.13 C ATOM 200 CG ASP A 11 15.767 -0.155 -9.852 1.00 44.44 C ATOM 201 OD1 ASP A 11 16.832 0.338 -10.278 1.00 45.54 O ATOM 202 OD2 ASP A 11 15.599 -1.381 -9.684 1.00 51.24 O ATOM 0 H ASP A 11 12.603 2.257 -9.690 1.00 54.13 H new ATOM 0 HA ASP A 11 15.377 2.564 -10.456 1.00 1.12 H new ATOM 0 HB2 ASP A 11 14.767 1.194 -8.525 1.00 24.13 H new ATOM 0 HB3 ASP A 11 13.689 0.218 -9.503 1.00 24.13 H new ATOM 207 N MET A 12 13.209 1.059 -12.393 1.00 64.55 N ATOM 208 CA MET A 12 13.003 0.517 -13.732 1.00 20.45 C ATOM 209 C MET A 12 12.932 1.635 -14.766 1.00 44.22 C ATOM 210 O MET A 12 13.226 1.424 -15.942 1.00 41.45 O ATOM 211 CB MET A 12 11.720 -0.316 -13.775 1.00 65.35 C ATOM 212 CG MET A 12 10.479 0.457 -13.360 1.00 24.43 C ATOM 213 SD MET A 12 8.992 -0.563 -13.363 1.00 64.21 S ATOM 214 CE MET A 12 8.817 -0.900 -15.114 1.00 14.55 C ATOM 0 H MET A 12 12.355 1.173 -11.848 1.00 64.55 H new ATOM 0 HA MET A 12 13.852 -0.123 -13.973 1.00 20.45 H new ATOM 0 HB2 MET A 12 11.579 -0.698 -14.786 1.00 65.35 H new ATOM 0 HB3 MET A 12 11.836 -1.180 -13.121 1.00 65.35 H new ATOM 0 HG2 MET A 12 10.630 0.870 -12.363 1.00 24.43 H new ATOM 0 HG3 MET A 12 10.338 1.300 -14.036 1.00 24.43 H new ATOM 0 HE1 MET A 12 7.940 -0.380 -15.499 1.00 14.55 H new ATOM 0 HE2 MET A 12 9.705 -0.553 -15.642 1.00 14.55 H new ATOM 0 HE3 MET A 12 8.700 -1.973 -15.268 1.00 14.55 H new ATOM 224 N MET A 13 12.541 2.824 -14.320 1.00 12.21 N ATOM 225 CA MET A 13 12.433 3.976 -15.208 1.00 72.21 C ATOM 226 C MET A 13 13.814 4.486 -15.607 1.00 12.22 C ATOM 227 O MET A 13 13.943 5.316 -16.507 1.00 2.35 O ATOM 228 CB MET A 13 11.638 5.095 -14.533 1.00 1.14 C ATOM 229 CG MET A 13 10.135 4.972 -14.721 1.00 33.11 C ATOM 230 SD MET A 13 9.208 6.116 -13.680 1.00 43.31 S ATOM 231 CE MET A 13 9.224 7.589 -14.699 1.00 41.31 C ATOM 0 H MET A 13 12.294 3.015 -13.349 1.00 12.21 H new ATOM 0 HA MET A 13 11.908 3.660 -16.109 1.00 72.21 H new ATOM 0 HB2 MET A 13 11.863 5.097 -13.467 1.00 1.14 H new ATOM 0 HB3 MET A 13 11.968 6.055 -14.931 1.00 1.14 H new ATOM 0 HG2 MET A 13 9.887 5.156 -15.766 1.00 33.11 H new ATOM 0 HG3 MET A 13 9.827 3.951 -14.496 1.00 33.11 H new ATOM 0 HE1 MET A 13 8.688 8.390 -14.190 1.00 41.31 H new ATOM 0 HE2 MET A 13 10.254 7.898 -14.876 1.00 41.31 H new ATOM 0 HE3 MET A 13 8.740 7.377 -15.652 1.00 41.31 H new HETATM 241 N SEP A 14 14.843 3.985 -14.931 1.00 70.34 N HETATM 242 CA SEP A 14 16.214 4.393 -15.213 1.00 2.41 C HETATM 243 CB SEP A 14 17.001 4.546 -13.910 1.00 21.22 C HETATM 244 OG SEP A 14 18.316 5.011 -14.160 1.00 10.45 O HETATM 245 C SEP A 14 16.906 3.383 -16.123 1.00 2.20 C HETATM 246 O SEP A 14 17.746 3.747 -16.945 1.00 61.24 O HETATM 0 HB3 SEP A 14 16.485 5.243 -13.250 1.00 21.22 H new HETATM 0 HB2 SEP A 14 17.043 3.588 -13.392 1.00 21.22 H new HETATM 0 HA SEP A 14 16.182 5.355 -15.725 1.00 2.41 H new HETATM 0 H SEP A 14 14.541 3.845 -13.967 1.00 70.34 H new ATOM 251 N GLU A 15 16.546 2.113 -15.968 1.00 62.22 N ATOM 252 CA GLU A 15 17.133 1.049 -16.775 1.00 50.52 C ATOM 253 C GLU A 15 16.318 0.816 -18.044 1.00 13.41 C ATOM 254 O GLU A 15 16.872 0.566 -19.113 1.00 75.34 O ATOM 255 CB GLU A 15 17.220 -0.246 -15.966 1.00 73.42 C ATOM 256 CG GLU A 15 18.436 -0.317 -15.059 1.00 25.30 C ATOM 257 CD GLU A 15 18.111 -0.883 -13.690 1.00 64.01 C ATOM 258 OE1 GLU A 15 17.687 -0.104 -12.811 1.00 74.43 O ATOM 259 OE2 GLU A 15 18.282 -2.105 -13.498 1.00 71.34 O ATOM 0 H GLU A 15 15.851 1.796 -15.292 1.00 62.22 H new ATOM 0 HA GLU A 15 18.138 1.358 -17.061 1.00 50.52 H new ATOM 0 HB2 GLU A 15 16.319 -0.347 -15.360 1.00 73.42 H new ATOM 0 HB3 GLU A 15 17.239 -1.093 -16.652 1.00 73.42 H new ATOM 0 HG2 GLU A 15 19.201 -0.934 -15.531 1.00 25.30 H new ATOM 0 HG3 GLU A 15 18.858 0.682 -14.944 1.00 25.30 H new ATOM 266 N GLY A 16 14.997 0.901 -17.916 1.00 31.54 N ATOM 267 CA GLY A 16 14.126 0.696 -19.058 1.00 60.42 C ATOM 268 C GLY A 16 14.339 -0.654 -19.715 1.00 43.42 C ATOM 269 O GLY A 16 14.004 -0.843 -20.884 1.00 30.04 O ATOM 0 H GLY A 16 14.515 1.108 -17.041 1.00 31.54 H new ATOM 0 HA2 GLY A 16 13.087 0.781 -18.739 1.00 60.42 H new ATOM 0 HA3 GLY A 16 14.300 1.484 -19.790 1.00 60.42 H new ATOM 273 N GLY A 17 14.901 -1.595 -18.962 1.00 41.23 N ATOM 274 CA GLY A 17 15.151 -2.921 -19.496 1.00 51.13 C ATOM 275 C GLY A 17 16.616 -3.304 -19.434 1.00 21.52 C ATOM 276 O GLY A 17 17.014 -4.201 -18.689 1.00 51.33 O ATOM 0 H GLY A 17 15.187 -1.463 -17.992 1.00 41.23 H new ATOM 0 HA2 GLY A 17 14.564 -3.651 -18.938 1.00 51.13 H new ATOM 0 HA3 GLY A 17 14.811 -2.963 -20.531 1.00 51.13 H new ATOM 280 N PRO A 18 17.446 -2.617 -20.232 1.00 4.11 N ATOM 281 CA PRO A 18 18.889 -2.874 -20.283 1.00 53.11 C ATOM 282 C PRO A 18 19.600 -2.441 -19.006 1.00 23.12 C ATOM 283 O PRO A 18 19.011 -1.829 -18.115 1.00 33.42 O ATOM 284 CB PRO A 18 19.358 -2.028 -21.469 1.00 52.05 C ATOM 285 CG PRO A 18 18.351 -0.936 -21.578 1.00 14.55 C ATOM 286 CD PRO A 18 17.041 -1.535 -21.145 1.00 62.33 C ATOM 0 HA PRO A 18 19.111 -3.936 -20.385 1.00 53.11 H new ATOM 0 HB2 PRO A 18 20.358 -1.629 -21.299 1.00 52.05 H new ATOM 0 HB3 PRO A 18 19.402 -2.619 -22.384 1.00 52.05 H new ATOM 0 HG2 PRO A 18 18.622 -0.091 -20.945 1.00 14.55 H new ATOM 0 HG3 PRO A 18 18.290 -0.562 -22.600 1.00 14.55 H new ATOM 0 HD2 PRO A 18 16.410 -0.801 -20.644 1.00 62.33 H new ATOM 0 HD3 PRO A 18 16.474 -1.917 -21.994 1.00 62.33 H new ATOM 294 N PRO A 19 20.899 -2.764 -18.912 1.00 73.33 N ATOM 295 CA PRO A 19 21.719 -2.417 -17.748 1.00 30.41 C ATOM 296 C PRO A 19 21.984 -0.919 -17.651 1.00 43.14 C ATOM 297 O PRO A 19 23.127 -0.473 -17.748 1.00 30.42 O ATOM 298 CB PRO A 19 23.025 -3.177 -17.995 1.00 51.20 C ATOM 299 CG PRO A 19 23.090 -3.348 -19.473 1.00 54.05 C ATOM 300 CD PRO A 19 21.666 -3.493 -19.936 1.00 42.13 C ATOM 0 HA PRO A 19 21.228 -2.679 -16.811 1.00 30.41 H new ATOM 0 HB2 PRO A 19 23.884 -2.619 -17.623 1.00 51.20 H new ATOM 0 HB3 PRO A 19 23.025 -4.140 -17.485 1.00 51.20 H new ATOM 0 HG2 PRO A 19 23.568 -2.489 -19.945 1.00 54.05 H new ATOM 0 HG3 PRO A 19 23.678 -4.226 -19.739 1.00 54.05 H new ATOM 0 HD2 PRO A 19 21.520 -3.065 -20.928 1.00 42.13 H new ATOM 0 HD3 PRO A 19 21.367 -4.539 -19.993 1.00 42.13 H new ATOM 308 N GLY A 20 20.920 -0.145 -17.460 1.00 20.00 N ATOM 309 CA GLY A 20 21.060 1.295 -17.353 1.00 52.53 C ATOM 310 C GLY A 20 21.465 1.937 -18.665 1.00 43.43 C ATOM 311 O GLY A 20 22.331 2.811 -18.695 1.00 0.52 O ATOM 0 H GLY A 20 19.964 -0.490 -17.377 1.00 20.00 H new ATOM 0 HA2 GLY A 20 20.116 1.725 -17.018 1.00 52.53 H new ATOM 0 HA3 GLY A 20 21.805 1.529 -16.592 1.00 52.53 H new ATOM 315 N ALA A 21 20.839 1.502 -19.754 1.00 24.23 N ATOM 316 CA ALA A 21 21.140 2.040 -21.075 1.00 32.04 C ATOM 317 C ALA A 21 20.142 3.125 -21.465 1.00 71.13 C ATOM 318 O ALA A 21 20.493 4.301 -21.552 1.00 61.14 O ATOM 319 CB ALA A 21 21.143 0.925 -22.110 1.00 41.54 C ATOM 0 H ALA A 21 20.120 0.778 -19.747 1.00 24.23 H new ATOM 0 HA ALA A 21 22.132 2.491 -21.040 1.00 32.04 H new ATOM 0 HB1 ALA A 21 21.369 1.341 -23.092 1.00 41.54 H new ATOM 0 HB2 ALA A 21 21.899 0.186 -21.846 1.00 41.54 H new ATOM 0 HB3 ALA A 21 20.163 0.449 -22.135 1.00 41.54 H new ATOM 325 N GLU A 22 18.897 2.721 -21.700 1.00 2.01 N ATOM 326 CA GLU A 22 17.850 3.660 -22.083 1.00 54.10 C ATOM 327 C GLU A 22 16.761 3.725 -21.016 1.00 55.31 C ATOM 328 O GLU A 22 16.441 2.735 -20.358 1.00 10.00 O ATOM 329 CB GLU A 22 17.239 3.257 -23.427 1.00 31.12 C ATOM 330 CG GLU A 22 18.180 3.445 -24.604 1.00 44.54 C ATOM 331 CD GLU A 22 17.507 3.182 -25.937 1.00 64.14 C ATOM 332 OE1 GLU A 22 16.329 2.767 -25.935 1.00 3.23 O ATOM 333 OE2 GLU A 22 18.158 3.390 -26.983 1.00 22.24 O ATOM 0 H GLU A 22 18.590 1.751 -21.632 1.00 2.01 H new ATOM 0 HA GLU A 22 18.301 4.648 -22.179 1.00 54.10 H new ATOM 0 HB2 GLU A 22 16.935 2.211 -23.379 1.00 31.12 H new ATOM 0 HB3 GLU A 22 16.336 3.844 -23.597 1.00 31.12 H new ATOM 0 HG2 GLU A 22 18.571 4.463 -24.593 1.00 44.54 H new ATOM 0 HG3 GLU A 22 19.033 2.775 -24.493 1.00 44.54 H new ATOM 340 N PRO A 23 16.177 4.920 -20.839 1.00 74.24 N ATOM 341 CA PRO A 23 15.115 5.144 -19.854 1.00 31.12 C ATOM 342 C PRO A 23 13.811 4.454 -20.239 1.00 71.05 C ATOM 343 O PRO A 23 13.392 4.502 -21.396 1.00 21.43 O ATOM 344 CB PRO A 23 14.938 6.664 -19.862 1.00 42.43 C ATOM 345 CG PRO A 23 15.404 7.092 -21.211 1.00 53.32 C ATOM 346 CD PRO A 23 16.508 6.144 -21.589 1.00 34.44 C ATOM 0 HA PRO A 23 15.374 4.736 -18.877 1.00 31.12 H new ATOM 0 HB2 PRO A 23 13.897 6.942 -19.696 1.00 42.43 H new ATOM 0 HB3 PRO A 23 15.524 7.135 -19.073 1.00 42.43 H new ATOM 0 HG2 PRO A 23 14.591 7.052 -21.935 1.00 53.32 H new ATOM 0 HG3 PRO A 23 15.763 8.121 -21.191 1.00 53.32 H new ATOM 0 HD2 PRO A 23 16.532 5.963 -22.664 1.00 34.44 H new ATOM 0 HD3 PRO A 23 17.487 6.535 -21.310 1.00 34.44 H new ATOM 354 N GLN A 24 13.174 3.814 -19.264 1.00 2.11 N ATOM 355 CA GLN A 24 11.918 3.114 -19.503 1.00 15.41 C ATOM 356 C GLN A 24 11.143 3.762 -20.646 1.00 71.21 C ATOM 357 O GLN A 24 11.040 3.199 -21.737 1.00 13.51 O ATOM 358 CB GLN A 24 11.064 3.106 -18.233 1.00 44.32 C ATOM 359 CG GLN A 24 9.621 2.695 -18.473 1.00 32.41 C ATOM 360 CD GLN A 24 9.106 1.731 -17.421 1.00 45.25 C ATOM 361 OE1 GLN A 24 9.095 0.517 -17.628 1.00 11.32 O ATOM 362 NE2 GLN A 24 8.678 2.268 -16.285 1.00 55.23 N ATOM 0 H GLN A 24 13.507 3.766 -18.301 1.00 2.11 H new ATOM 0 HA GLN A 24 12.151 2.087 -19.782 1.00 15.41 H new ATOM 0 HB2 GLN A 24 11.511 2.425 -17.509 1.00 44.32 H new ATOM 0 HB3 GLN A 24 11.080 4.101 -17.788 1.00 44.32 H new ATOM 0 HG2 GLN A 24 8.991 3.584 -18.485 1.00 32.41 H new ATOM 0 HG3 GLN A 24 9.538 2.232 -19.456 1.00 32.41 H new ATOM 0 HE21 GLN A 24 8.706 3.280 -16.157 1.00 55.23 H new ATOM 0 HE22 GLN A 24 8.322 1.669 -15.540 1.00 55.23 H new TER 371 GLN A 24