USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 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 Single : A 1 LYS N :NH3+ 163:sc= -1.39 (180deg=-1.8!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.204 X(o=-0.2,f=-0.013) 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 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0616 K(o=-0.062,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.262 -0.077 0.238 1.00 72.13 N ATOM 2 CA LYS A 1 1.993 -0.081 -1.024 1.00 31.12 C ATOM 3 C LYS A 1 2.804 1.200 -1.187 1.00 1.44 C ATOM 4 O LYS A 1 3.858 1.203 -1.824 1.00 52.45 O ATOM 5 CB LYS A 1 1.024 -0.237 -2.198 1.00 51.50 C ATOM 6 CG LYS A 1 -0.260 0.558 -2.036 1.00 54.12 C ATOM 7 CD LYS A 1 -0.504 1.472 -3.225 1.00 40.50 C ATOM 8 CE LYS A 1 -1.867 1.221 -3.852 1.00 23.51 C ATOM 9 NZ LYS A 1 -2.373 2.418 -4.578 1.00 60.24 N ATOM 0 H1 LYS A 1 0.511 -0.795 0.206 1.00 72.13 H new ATOM 0 H2 LYS A 1 1.915 -0.293 1.018 1.00 72.13 H new ATOM 0 H3 LYS A 1 0.838 0.860 0.391 1.00 72.13 H new ATOM 0 HA LYS A 1 2.681 -0.927 -1.014 1.00 31.12 H new ATOM 0 HB2 LYS A 1 1.523 0.078 -3.115 1.00 51.50 H new ATOM 0 HB3 LYS A 1 0.776 -1.292 -2.316 1.00 51.50 H new ATOM 0 HG2 LYS A 1 -1.101 -0.126 -1.923 1.00 54.12 H new ATOM 0 HG3 LYS A 1 -0.208 1.152 -1.124 1.00 54.12 H new ATOM 0 HD2 LYS A 1 -0.435 2.512 -2.906 1.00 40.50 H new ATOM 0 HD3 LYS A 1 0.275 1.316 -3.971 1.00 40.50 H new ATOM 0 HE2 LYS A 1 -1.800 0.380 -4.542 1.00 23.51 H new ATOM 0 HE3 LYS A 1 -2.578 0.940 -3.075 1.00 23.51 H new ATOM 0 HZ1 LYS A 1 -3.304 2.206 -4.991 1.00 60.24 H new ATOM 0 HZ2 LYS A 1 -2.461 3.214 -3.915 1.00 60.24 H new ATOM 0 HZ3 LYS A 1 -1.708 2.671 -5.336 1.00 60.24 H new ATOM 23 N LEU A 2 2.308 2.287 -0.605 1.00 71.04 N ATOM 24 CA LEU A 2 2.988 3.575 -0.685 1.00 12.33 C ATOM 25 C LEU A 2 4.452 3.444 -0.280 1.00 25.22 C ATOM 26 O LEU A 2 4.769 3.263 0.895 1.00 15.13 O ATOM 27 CB LEU A 2 2.289 4.599 0.212 1.00 51.03 C ATOM 28 CG LEU A 2 1.024 5.240 -0.361 1.00 44.21 C ATOM 29 CD1 LEU A 2 0.140 4.188 -1.011 1.00 72.22 C ATOM 30 CD2 LEU A 2 0.262 5.982 0.728 1.00 64.44 C ATOM 0 H LEU A 2 1.438 2.302 -0.073 1.00 71.04 H new ATOM 0 HA LEU A 2 2.945 3.917 -1.719 1.00 12.33 H new ATOM 0 HB2 LEU A 2 2.032 4.112 1.153 1.00 51.03 H new ATOM 0 HB3 LEU A 2 2.999 5.392 0.447 1.00 51.03 H new ATOM 0 HG LEU A 2 1.318 5.959 -1.125 1.00 44.21 H new ATOM 0 HD11 LEU A 2 -0.755 4.663 -1.413 1.00 72.22 H new ATOM 0 HD12 LEU A 2 0.687 3.702 -1.819 1.00 72.22 H new ATOM 0 HD13 LEU A 2 -0.147 3.444 -0.268 1.00 72.22 H new ATOM 0 HD21 LEU A 2 -0.635 6.432 0.302 1.00 64.44 H new ATOM 0 HD22 LEU A 2 -0.021 5.283 1.515 1.00 64.44 H new ATOM 0 HD23 LEU A 2 0.896 6.763 1.148 1.00 64.44 H new ATOM 42 N GLY A 3 5.344 3.538 -1.262 1.00 53.12 N ATOM 43 CA GLY A 3 6.765 3.429 -0.988 1.00 15.53 C ATOM 44 C GLY A 3 7.388 2.208 -1.634 1.00 2.40 C ATOM 45 O GLY A 3 8.595 2.174 -1.877 1.00 74.34 O ATOM 0 H GLY A 3 5.107 3.688 -2.243 1.00 53.12 H new ATOM 0 HA2 GLY A 3 7.271 4.325 -1.348 1.00 15.53 H new ATOM 0 HA3 GLY A 3 6.922 3.386 0.090 1.00 15.53 H new ATOM 49 N PHE A 4 6.565 1.202 -1.911 1.00 44.44 N ATOM 50 CA PHE A 4 7.044 -0.028 -2.531 1.00 12.10 C ATOM 51 C PHE A 4 7.067 0.102 -4.051 1.00 61.11 C ATOM 52 O PHE A 4 8.041 -0.275 -4.703 1.00 3.12 O ATOM 53 CB PHE A 4 6.159 -1.207 -2.122 1.00 60.41 C ATOM 54 CG PHE A 4 5.362 -1.781 -3.259 1.00 21.24 C ATOM 55 CD1 PHE A 4 5.926 -2.712 -4.117 1.00 15.41 C ATOM 56 CD2 PHE A 4 4.050 -1.390 -3.469 1.00 13.21 C ATOM 57 CE1 PHE A 4 5.195 -3.242 -5.164 1.00 12.14 C ATOM 58 CE2 PHE A 4 3.314 -1.917 -4.513 1.00 41.14 C ATOM 59 CZ PHE A 4 3.888 -2.843 -5.363 1.00 33.14 C ATOM 0 H PHE A 4 5.564 1.214 -1.716 1.00 44.44 H new ATOM 0 HA PHE A 4 8.062 -0.208 -2.184 1.00 12.10 H new ATOM 0 HB2 PHE A 4 6.785 -1.991 -1.696 1.00 60.41 H new ATOM 0 HB3 PHE A 4 5.476 -0.883 -1.337 1.00 60.41 H new ATOM 0 HD1 PHE A 4 6.948 -3.027 -3.966 1.00 15.41 H new ATOM 0 HD2 PHE A 4 3.597 -0.665 -2.809 1.00 13.21 H new ATOM 0 HE1 PHE A 4 5.646 -3.967 -5.825 1.00 12.14 H new ATOM 0 HE2 PHE A 4 2.291 -1.605 -4.665 1.00 41.14 H new ATOM 0 HZ PHE A 4 3.316 -3.254 -6.181 1.00 33.14 H new ATOM 69 N PHE A 5 5.987 0.637 -4.610 1.00 13.42 N ATOM 70 CA PHE A 5 5.881 0.816 -6.053 1.00 43.02 C ATOM 71 C PHE A 5 6.602 2.085 -6.498 1.00 51.32 C ATOM 72 O PHE A 5 7.067 2.184 -7.634 1.00 75.11 O ATOM 73 CB PHE A 5 4.412 0.876 -6.475 1.00 73.21 C ATOM 74 CG PHE A 5 3.657 2.017 -5.857 1.00 15.43 C ATOM 75 CD1 PHE A 5 3.615 3.255 -6.478 1.00 14.11 C ATOM 76 CD2 PHE A 5 2.989 1.853 -4.654 1.00 31.23 C ATOM 77 CE1 PHE A 5 2.920 4.308 -5.912 1.00 22.33 C ATOM 78 CE2 PHE A 5 2.293 2.901 -4.083 1.00 54.40 C ATOM 79 CZ PHE A 5 2.259 4.131 -4.712 1.00 63.31 C ATOM 0 H PHE A 5 5.172 0.954 -4.085 1.00 13.42 H new ATOM 0 HA PHE A 5 6.355 -0.039 -6.535 1.00 43.02 H new ATOM 0 HB2 PHE A 5 4.357 0.960 -7.560 1.00 73.21 H new ATOM 0 HB3 PHE A 5 3.926 -0.061 -6.203 1.00 73.21 H new ATOM 0 HD1 PHE A 5 4.131 3.399 -7.416 1.00 14.11 H new ATOM 0 HD2 PHE A 5 3.013 0.895 -4.157 1.00 31.23 H new ATOM 0 HE1 PHE A 5 2.894 5.267 -6.407 1.00 22.33 H new ATOM 0 HE2 PHE A 5 1.776 2.759 -3.146 1.00 54.40 H new ATOM 0 HZ PHE A 5 1.717 4.952 -4.266 1.00 63.31 H new ATOM 89 N LYS A 6 6.691 3.056 -5.595 1.00 35.31 N ATOM 90 CA LYS A 6 7.354 4.319 -5.891 1.00 44.55 C ATOM 91 C LYS A 6 8.850 4.111 -6.108 1.00 32.12 C ATOM 92 O LYS A 6 9.461 4.764 -6.954 1.00 21.22 O ATOM 93 CB LYS A 6 7.127 5.318 -4.754 1.00 62.20 C ATOM 94 CG LYS A 6 5.699 5.826 -4.667 1.00 54.23 C ATOM 95 CD LYS A 6 5.265 6.494 -5.962 1.00 33.35 C ATOM 96 CE LYS A 6 4.113 7.460 -5.731 1.00 40.33 C ATOM 97 NZ LYS A 6 4.584 8.765 -5.191 1.00 10.53 N ATOM 0 H LYS A 6 6.311 2.991 -4.651 1.00 35.31 H new ATOM 0 HA LYS A 6 6.924 4.719 -6.809 1.00 44.55 H new ATOM 0 HB2 LYS A 6 7.394 4.846 -3.808 1.00 62.20 H new ATOM 0 HB3 LYS A 6 7.798 6.166 -4.888 1.00 62.20 H new ATOM 0 HG2 LYS A 6 5.029 4.996 -4.443 1.00 54.23 H new ATOM 0 HG3 LYS A 6 5.614 6.536 -3.844 1.00 54.23 H new ATOM 0 HD2 LYS A 6 6.109 7.030 -6.397 1.00 33.35 H new ATOM 0 HD3 LYS A 6 4.965 5.733 -6.682 1.00 33.35 H new ATOM 0 HE2 LYS A 6 3.584 7.625 -6.669 1.00 40.33 H new ATOM 0 HE3 LYS A 6 3.400 7.016 -5.037 1.00 40.33 H new ATOM 0 HZ1 LYS A 6 3.770 9.396 -5.047 1.00 10.53 H new ATOM 0 HZ2 LYS A 6 5.067 8.611 -4.283 1.00 10.53 H new ATOM 0 HZ3 LYS A 6 5.245 9.201 -5.865 1.00 10.53 H new ATOM 111 N ARG A 7 9.432 3.197 -5.339 1.00 65.42 N ATOM 112 CA ARG A 7 10.856 2.902 -5.448 1.00 2.34 C ATOM 113 C ARG A 7 11.122 1.911 -6.577 1.00 1.30 C ATOM 114 O ARG A 7 12.166 1.963 -7.227 1.00 30.53 O ATOM 115 CB ARG A 7 11.385 2.340 -4.127 1.00 15.15 C ATOM 116 CG ARG A 7 12.861 2.616 -3.894 1.00 62.45 C ATOM 117 CD ARG A 7 13.737 1.603 -4.616 1.00 51.21 C ATOM 118 NE ARG A 7 15.041 1.453 -3.976 1.00 70.01 N ATOM 119 CZ ARG A 7 16.037 0.745 -4.496 1.00 25.01 C ATOM 120 NH1 ARG A 7 15.880 0.126 -5.658 1.00 33.13 N ATOM 121 NH2 ARG A 7 17.195 0.655 -3.853 1.00 41.55 N ATOM 0 H ARG A 7 8.940 2.648 -4.634 1.00 65.42 H new ATOM 0 HA ARG A 7 11.377 3.832 -5.674 1.00 2.34 H new ATOM 0 HB2 ARG A 7 10.810 2.766 -3.305 1.00 15.15 H new ATOM 0 HB3 ARG A 7 11.218 1.263 -4.108 1.00 15.15 H new ATOM 0 HG2 ARG A 7 13.104 3.621 -4.240 1.00 62.45 H new ATOM 0 HG3 ARG A 7 13.074 2.587 -2.825 1.00 62.45 H new ATOM 0 HD2 ARG A 7 13.231 0.638 -4.639 1.00 51.21 H new ATOM 0 HD3 ARG A 7 13.875 1.915 -5.651 1.00 51.21 H new ATOM 0 HE ARG A 7 15.195 1.917 -3.081 1.00 70.01 H new ATOM 0 HH11 ARG A 7 14.992 0.193 -6.156 1.00 33.13 H new ATOM 0 HH12 ARG A 7 16.647 -0.417 -6.054 1.00 33.13 H new ATOM 0 HH21 ARG A 7 17.320 1.130 -2.959 1.00 41.55 H new ATOM 0 HH22 ARG A 7 17.960 0.111 -4.253 1.00 41.55 H new ATOM 135 N GLN A 8 10.171 1.011 -6.804 1.00 11.05 N ATOM 136 CA GLN A 8 10.304 0.008 -7.853 1.00 73.14 C ATOM 137 C GLN A 8 9.999 0.608 -9.222 1.00 14.32 C ATOM 138 O GLN A 8 10.449 0.099 -10.248 1.00 52.35 O ATOM 139 CB GLN A 8 9.369 -1.172 -7.581 1.00 64.34 C ATOM 140 CG GLN A 8 9.987 -2.524 -7.902 1.00 50.24 C ATOM 141 CD GLN A 8 9.884 -2.878 -9.373 1.00 3.12 C ATOM 142 OE1 GLN A 8 10.890 -3.148 -10.030 1.00 1.40 O ATOM 143 NE2 GLN A 8 8.665 -2.879 -9.898 1.00 34.10 N ATOM 0 H GLN A 8 9.300 0.956 -6.276 1.00 11.05 H new ATOM 0 HA GLN A 8 11.335 -0.346 -7.853 1.00 73.14 H new ATOM 0 HB2 GLN A 8 9.074 -1.157 -6.532 1.00 64.34 H new ATOM 0 HB3 GLN A 8 8.460 -1.048 -8.170 1.00 64.34 H new ATOM 0 HG2 GLN A 8 11.036 -2.519 -7.606 1.00 50.24 H new ATOM 0 HG3 GLN A 8 9.492 -3.295 -7.311 1.00 50.24 H new ATOM 0 HE21 GLN A 8 7.859 -2.649 -9.317 1.00 34.10 H new ATOM 0 HE22 GLN A 8 8.534 -3.110 -10.883 1.00 34.10 H new ATOM 152 N TYR A 9 9.231 1.693 -9.229 1.00 23.44 N ATOM 153 CA TYR A 9 8.864 2.361 -10.471 1.00 74.12 C ATOM 154 C TYR A 9 9.958 3.326 -10.915 1.00 43.41 C ATOM 155 O TYR A 9 10.193 3.512 -12.109 1.00 54.15 O ATOM 156 CB TYR A 9 7.543 3.114 -10.299 1.00 24.24 C ATOM 157 CG TYR A 9 6.323 2.226 -10.390 1.00 63.54 C ATOM 158 CD1 TYR A 9 6.415 0.859 -10.155 1.00 13.44 C ATOM 159 CD2 TYR A 9 5.079 2.753 -10.712 1.00 34.10 C ATOM 160 CE1 TYR A 9 5.303 0.044 -10.238 1.00 54.13 C ATOM 161 CE2 TYR A 9 3.961 1.945 -10.796 1.00 52.44 C ATOM 162 CZ TYR A 9 4.078 0.592 -10.559 1.00 60.22 C ATOM 163 OH TYR A 9 2.968 -0.217 -10.642 1.00 54.20 O ATOM 0 H TYR A 9 8.851 2.128 -8.388 1.00 23.44 H new ATOM 0 HA TYR A 9 8.743 1.599 -11.241 1.00 74.12 H new ATOM 0 HB2 TYR A 9 7.545 3.617 -9.332 1.00 24.24 H new ATOM 0 HB3 TYR A 9 7.475 3.890 -11.062 1.00 24.24 H new ATOM 0 HD1 TYR A 9 7.372 0.427 -9.903 1.00 13.44 H new ATOM 0 HD2 TYR A 9 4.984 3.812 -10.900 1.00 34.10 H new ATOM 0 HE1 TYR A 9 5.392 -1.016 -10.053 1.00 54.13 H new ATOM 0 HE2 TYR A 9 3.001 2.371 -11.046 1.00 52.44 H new ATOM 0 HH TYR A 9 2.185 0.324 -10.876 1.00 54.20 H new ATOM 173 N LYS A 10 10.627 3.939 -9.944 1.00 41.01 N ATOM 174 CA LYS A 10 11.699 4.885 -10.231 1.00 61.44 C ATOM 175 C LYS A 10 12.994 4.153 -10.571 1.00 33.31 C ATOM 176 O LYS A 10 13.882 4.710 -11.216 1.00 20.02 O ATOM 177 CB LYS A 10 11.924 5.812 -9.035 1.00 33.44 C ATOM 178 CG LYS A 10 12.914 6.930 -9.309 1.00 22.10 C ATOM 179 CD LYS A 10 12.467 8.238 -8.678 1.00 24.01 C ATOM 180 CE LYS A 10 13.655 9.121 -8.326 1.00 55.44 C ATOM 181 NZ LYS A 10 13.398 9.935 -7.106 1.00 1.30 N ATOM 0 H LYS A 10 10.445 3.797 -8.950 1.00 41.01 H new ATOM 0 HA LYS A 10 11.402 5.481 -11.094 1.00 61.44 H new ATOM 0 HB2 LYS A 10 10.970 6.248 -8.739 1.00 33.44 H new ATOM 0 HB3 LYS A 10 12.280 5.222 -8.191 1.00 33.44 H new ATOM 0 HG2 LYS A 10 13.894 6.653 -8.919 1.00 22.10 H new ATOM 0 HG3 LYS A 10 13.025 7.063 -10.385 1.00 22.10 H new ATOM 0 HD2 LYS A 10 11.809 8.769 -9.366 1.00 24.01 H new ATOM 0 HD3 LYS A 10 11.887 8.030 -7.779 1.00 24.01 H new ATOM 0 HE2 LYS A 10 14.536 8.499 -8.169 1.00 55.44 H new ATOM 0 HE3 LYS A 10 13.877 9.782 -9.164 1.00 55.44 H new ATOM 0 HZ1 LYS A 10 14.231 10.523 -6.899 1.00 1.30 H new ATOM 0 HZ2 LYS A 10 12.573 10.547 -7.265 1.00 1.30 H new ATOM 0 HZ3 LYS A 10 13.211 9.304 -6.301 1.00 1.30 H new ATOM 195 N ASP A 11 13.093 2.902 -10.134 1.00 52.10 N ATOM 196 CA ASP A 11 14.278 2.093 -10.394 1.00 51.10 C ATOM 197 C ASP A 11 14.208 1.456 -11.778 1.00 41.35 C ATOM 198 O ASP A 11 15.235 1.159 -12.388 1.00 31.10 O ATOM 199 CB ASP A 11 14.425 1.008 -9.327 1.00 32.44 C ATOM 200 CG ASP A 11 15.637 0.127 -9.559 1.00 73.03 C ATOM 201 OD1 ASP A 11 16.664 0.648 -10.042 1.00 30.43 O ATOM 202 OD2 ASP A 11 15.558 -1.083 -9.260 1.00 34.12 O ATOM 0 H ASP A 11 12.367 2.426 -9.598 1.00 52.10 H new ATOM 0 HA ASP A 11 15.149 2.747 -10.358 1.00 51.10 H new ATOM 0 HB2 ASP A 11 14.502 1.476 -8.346 1.00 32.44 H new ATOM 0 HB3 ASP A 11 13.527 0.390 -9.316 1.00 32.44 H new ATOM 207 N MET A 12 12.990 1.249 -12.268 1.00 41.12 N ATOM 208 CA MET A 12 12.787 0.647 -13.581 1.00 12.50 C ATOM 209 C MET A 12 12.743 1.717 -14.668 1.00 63.41 C ATOM 210 O MET A 12 13.063 1.450 -15.826 1.00 50.33 O ATOM 211 CB MET A 12 11.491 -0.166 -13.598 1.00 24.44 C ATOM 212 CG MET A 12 10.253 0.656 -13.278 1.00 62.51 C ATOM 213 SD MET A 12 8.749 -0.338 -13.248 1.00 11.02 S ATOM 214 CE MET A 12 8.155 -0.104 -14.921 1.00 53.32 C ATOM 0 H MET A 12 12.129 1.489 -11.776 1.00 41.12 H new ATOM 0 HA MET A 12 13.627 -0.017 -13.783 1.00 12.50 H new ATOM 0 HB2 MET A 12 11.370 -0.621 -14.581 1.00 24.44 H new ATOM 0 HB3 MET A 12 11.573 -0.980 -12.877 1.00 24.44 H new ATOM 0 HG2 MET A 12 10.383 1.140 -12.310 1.00 62.51 H new ATOM 0 HG3 MET A 12 10.146 1.448 -14.019 1.00 62.51 H new ATOM 0 HE1 MET A 12 7.227 -0.659 -15.059 1.00 53.32 H new ATOM 0 HE2 MET A 12 7.973 0.956 -15.098 1.00 53.32 H new ATOM 0 HE3 MET A 12 8.903 -0.466 -15.627 1.00 53.32 H new ATOM 224 N MET A 13 12.346 2.926 -14.287 1.00 14.01 N ATOM 225 CA MET A 13 12.262 4.035 -15.230 1.00 54.02 C ATOM 226 C MET A 13 13.649 4.580 -15.554 1.00 22.22 C ATOM 227 O MET A 13 13.803 5.436 -16.425 1.00 35.11 O ATOM 228 CB MET A 13 11.383 5.151 -14.662 1.00 33.34 C ATOM 229 CG MET A 13 12.115 6.068 -13.696 1.00 13.51 C ATOM 230 SD MET A 13 12.670 7.596 -14.476 1.00 1.43 S ATOM 231 CE MET A 13 11.477 8.762 -13.824 1.00 11.43 C ATOM 0 H MET A 13 12.077 3.163 -13.332 1.00 14.01 H new ATOM 0 HA MET A 13 11.813 3.662 -16.151 1.00 54.02 H new ATOM 0 HB2 MET A 13 10.987 5.746 -15.485 1.00 33.34 H new ATOM 0 HB3 MET A 13 10.529 4.706 -14.151 1.00 33.34 H new ATOM 0 HG2 MET A 13 11.458 6.309 -12.861 1.00 13.51 H new ATOM 0 HG3 MET A 13 12.976 5.542 -13.283 1.00 13.51 H new ATOM 0 HE1 MET A 13 11.689 9.757 -14.216 1.00 11.43 H new ATOM 0 HE2 MET A 13 10.473 8.460 -14.122 1.00 11.43 H new ATOM 0 HE3 MET A 13 11.542 8.780 -12.736 1.00 11.43 H new HETATM 241 N SEP A 14 14.657 4.078 -14.847 1.00 13.24 N HETATM 242 CA SEP A 14 16.031 4.518 -15.056 1.00 42.02 C HETATM 243 CB SEP A 14 16.760 4.640 -13.717 1.00 12.05 C HETATM 244 OG SEP A 14 16.369 3.608 -12.827 1.00 54.34 O HETATM 245 C SEP A 14 16.778 3.550 -15.968 1.00 64.41 C HETATM 246 O SEP A 14 17.614 3.959 -16.773 1.00 72.14 O HETATM 0 HB3 SEP A 14 17.837 4.595 -13.880 1.00 12.05 H new HETATM 0 HB2 SEP A 14 16.546 5.611 -13.270 1.00 12.05 H new HETATM 0 HA SEP A 14 16.004 5.496 -15.537 1.00 42.02 H new HETATM 0 H SEP A 14 14.317 3.900 -13.902 1.00 13.24 H new ATOM 251 N GLU A 15 16.470 2.263 -15.834 1.00 43.42 N ATOM 252 CA GLU A 15 17.113 1.236 -16.645 1.00 42.23 C ATOM 253 C GLU A 15 16.229 0.842 -17.825 1.00 32.54 C ATOM 254 O GLU A 15 16.722 0.544 -18.912 1.00 15.30 O ATOM 255 CB GLU A 15 17.426 0.004 -15.794 1.00 2.13 C ATOM 256 CG GLU A 15 18.704 0.134 -14.982 1.00 63.22 C ATOM 257 CD GLU A 15 18.671 -0.686 -13.707 1.00 4.00 C ATOM 258 OE1 GLU A 15 17.726 -1.484 -13.538 1.00 63.44 O ATOM 259 OE2 GLU A 15 19.592 -0.529 -12.878 1.00 12.35 O ATOM 0 H GLU A 15 15.780 1.908 -15.172 1.00 43.42 H new ATOM 0 HA GLU A 15 18.045 1.647 -17.033 1.00 42.23 H new ATOM 0 HB2 GLU A 15 16.592 -0.181 -15.117 1.00 2.13 H new ATOM 0 HB3 GLU A 15 17.506 -0.866 -16.445 1.00 2.13 H new ATOM 0 HG2 GLU A 15 19.551 -0.182 -15.591 1.00 63.22 H new ATOM 0 HG3 GLU A 15 18.866 1.182 -14.731 1.00 63.22 H new ATOM 266 N GLY A 16 14.918 0.841 -17.600 1.00 22.31 N ATOM 267 CA GLY A 16 13.986 0.481 -18.652 1.00 35.53 C ATOM 268 C GLY A 16 14.120 -0.969 -19.074 1.00 51.15 C ATOM 269 O GLY A 16 13.577 -1.377 -20.100 1.00 51.54 O ATOM 0 H GLY A 16 14.486 1.083 -16.708 1.00 22.31 H new ATOM 0 HA2 GLY A 16 12.968 0.664 -18.309 1.00 35.53 H new ATOM 0 HA3 GLY A 16 14.152 1.124 -19.516 1.00 35.53 H new ATOM 273 N GLY A 17 14.848 -1.750 -18.282 1.00 71.10 N ATOM 274 CA GLY A 17 15.041 -3.153 -18.598 1.00 34.44 C ATOM 275 C GLY A 17 16.506 -3.531 -18.691 1.00 53.33 C ATOM 276 O GLY A 17 17.011 -4.340 -17.913 1.00 44.30 O ATOM 0 H GLY A 17 15.308 -1.436 -17.427 1.00 71.10 H new ATOM 0 HA2 GLY A 17 14.559 -3.764 -17.834 1.00 34.44 H new ATOM 0 HA3 GLY A 17 14.550 -3.380 -19.544 1.00 34.44 H new ATOM 280 N PRO A 18 17.212 -2.938 -19.665 1.00 4.42 N ATOM 281 CA PRO A 18 18.638 -3.202 -19.881 1.00 40.43 C ATOM 282 C PRO A 18 19.509 -2.631 -18.767 1.00 70.31 C ATOM 283 O PRO A 18 19.040 -1.907 -17.889 1.00 1.10 O ATOM 284 CB PRO A 18 18.933 -2.493 -21.206 1.00 33.40 C ATOM 285 CG PRO A 18 17.906 -1.418 -21.297 1.00 1.40 C ATOM 286 CD PRO A 18 16.674 -1.963 -20.629 1.00 24.12 C ATOM 0 HA PRO A 18 18.857 -4.270 -19.894 1.00 40.43 H new ATOM 0 HB2 PRO A 18 19.941 -2.079 -21.218 1.00 33.40 H new ATOM 0 HB3 PRO A 18 18.861 -3.181 -22.048 1.00 33.40 H new ATOM 0 HG2 PRO A 18 18.248 -0.509 -20.802 1.00 1.40 H new ATOM 0 HG3 PRO A 18 17.704 -1.159 -22.336 1.00 1.40 H new ATOM 0 HD2 PRO A 18 16.106 -1.177 -20.131 1.00 24.12 H new ATOM 0 HD3 PRO A 18 16.003 -2.435 -21.347 1.00 24.12 H new ATOM 294 N PRO A 19 20.808 -2.964 -18.801 1.00 51.23 N ATOM 295 CA PRO A 19 21.772 -2.494 -17.802 1.00 31.23 C ATOM 296 C PRO A 19 22.050 -1.000 -17.922 1.00 44.12 C ATOM 297 O PRO A 19 23.174 -0.589 -18.209 1.00 20.11 O ATOM 298 CB PRO A 19 23.034 -3.301 -18.119 1.00 54.34 C ATOM 299 CG PRO A 19 22.907 -3.649 -19.562 1.00 62.13 C ATOM 300 CD PRO A 19 21.436 -3.823 -19.819 1.00 32.31 C ATOM 0 HA PRO A 19 21.405 -2.633 -16.785 1.00 31.23 H new ATOM 0 HB2 PRO A 19 23.935 -2.718 -17.930 1.00 54.34 H new ATOM 0 HB3 PRO A 19 23.098 -4.196 -17.500 1.00 54.34 H new ATOM 0 HG2 PRO A 19 23.322 -2.862 -20.191 1.00 62.13 H new ATOM 0 HG3 PRO A 19 23.454 -4.563 -19.792 1.00 62.13 H new ATOM 0 HD2 PRO A 19 21.165 -3.514 -20.828 1.00 32.31 H new ATOM 0 HD3 PRO A 19 21.130 -4.863 -19.711 1.00 32.31 H new ATOM 308 N GLY A 20 21.019 -0.190 -17.701 1.00 21.33 N ATOM 309 CA GLY A 20 21.174 1.250 -17.789 1.00 22.11 C ATOM 310 C GLY A 20 21.348 1.728 -19.217 1.00 24.22 C ATOM 311 O GLY A 20 22.166 2.606 -19.489 1.00 3.10 O ATOM 0 H GLY A 20 20.079 -0.506 -17.463 1.00 21.33 H new ATOM 0 HA2 GLY A 20 20.301 1.734 -17.351 1.00 22.11 H new ATOM 0 HA3 GLY A 20 22.038 1.556 -17.199 1.00 22.11 H new ATOM 315 N ALA A 21 20.579 1.147 -20.132 1.00 13.34 N ATOM 316 CA ALA A 21 20.652 1.519 -21.539 1.00 14.50 C ATOM 317 C ALA A 21 19.572 2.536 -21.895 1.00 2.24 C ATOM 318 O ALA A 21 19.873 3.674 -22.252 1.00 42.51 O ATOM 319 CB ALA A 21 20.526 0.284 -22.419 1.00 4.43 C ATOM 0 H ALA A 21 19.898 0.417 -19.924 1.00 13.34 H new ATOM 0 HA ALA A 21 21.623 1.981 -21.717 1.00 14.50 H new ATOM 0 HB1 ALA A 21 20.582 0.577 -23.467 1.00 4.43 H new ATOM 0 HB2 ALA A 21 21.336 -0.409 -22.192 1.00 4.43 H new ATOM 0 HB3 ALA A 21 19.569 -0.202 -22.229 1.00 4.43 H new ATOM 325 N GLU A 22 18.315 2.117 -21.795 1.00 34.14 N ATOM 326 CA GLU A 22 17.191 2.992 -22.108 1.00 1.12 C ATOM 327 C GLU A 22 16.390 3.320 -20.851 1.00 60.10 C ATOM 328 O GLU A 22 15.723 2.464 -20.269 1.00 1.43 O ATOM 329 CB GLU A 22 16.281 2.338 -23.150 1.00 23.14 C ATOM 330 CG GLU A 22 16.215 3.098 -24.464 1.00 4.25 C ATOM 331 CD GLU A 22 14.839 3.672 -24.737 1.00 52.21 C ATOM 332 OE1 GLU A 22 14.329 4.423 -23.879 1.00 52.13 O ATOM 333 OE2 GLU A 22 14.272 3.371 -25.808 1.00 33.42 O ATOM 0 H GLU A 22 18.049 1.178 -21.500 1.00 34.14 H new ATOM 0 HA GLU A 22 17.590 3.921 -22.516 1.00 1.12 H new ATOM 0 HB2 GLU A 22 16.634 1.325 -23.343 1.00 23.14 H new ATOM 0 HB3 GLU A 22 15.275 2.252 -22.739 1.00 23.14 H new ATOM 0 HG2 GLU A 22 16.945 3.907 -24.449 1.00 4.25 H new ATOM 0 HG3 GLU A 22 16.495 2.431 -25.280 1.00 4.25 H new ATOM 340 N PRO A 23 16.457 4.589 -20.422 1.00 32.24 N ATOM 341 CA PRO A 23 15.744 5.060 -19.230 1.00 65.21 C ATOM 342 C PRO A 23 14.235 5.106 -19.438 1.00 14.41 C ATOM 343 O PRO A 23 13.733 5.900 -20.234 1.00 3.13 O ATOM 344 CB PRO A 23 16.299 6.471 -19.020 1.00 21.01 C ATOM 345 CG PRO A 23 16.751 6.905 -20.371 1.00 45.33 C ATOM 346 CD PRO A 23 17.232 5.662 -21.067 1.00 23.35 C ATOM 0 HA PRO A 23 15.893 4.398 -18.377 1.00 65.21 H new ATOM 0 HB2 PRO A 23 15.537 7.141 -18.623 1.00 21.01 H new ATOM 0 HB3 PRO A 23 17.124 6.470 -18.308 1.00 21.01 H new ATOM 0 HG2 PRO A 23 15.935 7.371 -20.924 1.00 45.33 H new ATOM 0 HG3 PRO A 23 17.549 7.644 -20.297 1.00 45.33 H new ATOM 0 HD2 PRO A 23 17.044 5.704 -22.140 1.00 23.35 H new ATOM 0 HD3 PRO A 23 18.304 5.518 -20.936 1.00 23.35 H new ATOM 354 N GLN A 24 13.516 4.252 -18.717 1.00 70.52 N ATOM 355 CA GLN A 24 12.063 4.196 -18.824 1.00 12.21 C ATOM 356 C GLN A 24 11.410 5.219 -17.900 1.00 52.23 C ATOM 357 O GLN A 24 11.133 6.349 -18.305 1.00 5.23 O ATOM 358 CB GLN A 24 11.559 2.792 -18.487 1.00 32.14 C ATOM 359 CG GLN A 24 10.074 2.740 -18.163 1.00 24.20 C ATOM 360 CD GLN A 24 9.420 1.455 -18.631 1.00 31.25 C ATOM 361 OE1 GLN A 24 10.095 0.456 -18.882 1.00 43.55 O ATOM 362 NE2 GLN A 24 8.097 1.473 -18.749 1.00 24.30 N ATOM 0 H GLN A 24 13.916 3.589 -18.053 1.00 70.52 H new ATOM 0 HA GLN A 24 11.790 4.435 -19.852 1.00 12.21 H new ATOM 0 HB2 GLN A 24 11.762 2.130 -19.329 1.00 32.14 H new ATOM 0 HB3 GLN A 24 12.122 2.407 -17.636 1.00 32.14 H new ATOM 0 HG2 GLN A 24 9.937 2.842 -17.086 1.00 24.20 H new ATOM 0 HG3 GLN A 24 9.574 3.589 -18.630 1.00 24.20 H new ATOM 0 HE21 GLN A 24 7.577 2.323 -18.530 1.00 24.30 H new ATOM 0 HE22 GLN A 24 7.601 0.637 -19.058 1.00 24.30 H new TER 371 GLN A 24