USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 146 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+ -145:sc= -0.0855 (180deg=-0.709) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.263 K(o=-0.26,f=-0.83) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.272 0.551 -1.537 1.00 73.54 N ATOM 2 CA VAL A 1 0.540 0.552 -2.748 1.00 71.02 C ATOM 3 C VAL A 1 0.941 -0.865 -3.143 1.00 34.01 C ATOM 4 O VAL A 1 0.821 -1.255 -4.305 1.00 4.33 O ATOM 5 CB VAL A 1 1.812 1.403 -2.570 1.00 74.51 C ATOM 6 CG1 VAL A 1 2.576 1.501 -3.881 1.00 42.13 C ATOM 7 CG2 VAL A 1 1.458 2.786 -2.045 1.00 33.55 C ATOM 0 H1 VAL A 1 -0.984 1.306 -1.596 1.00 73.54 H new ATOM 0 H2 VAL A 1 -0.749 -0.368 -1.440 1.00 73.54 H new ATOM 0 H3 VAL A 1 0.338 0.714 -0.710 1.00 73.54 H new ATOM 0 HA VAL A 1 -0.072 0.987 -3.539 1.00 71.02 H new ATOM 0 HB VAL A 1 2.455 0.915 -1.838 1.00 74.51 H new ATOM 0 HG11 VAL A 1 3.471 2.106 -3.736 1.00 42.13 H new ATOM 0 HG12 VAL A 1 2.862 0.502 -4.211 1.00 42.13 H new ATOM 0 HG13 VAL A 1 1.943 1.965 -4.637 1.00 42.13 H new ATOM 0 HG21 VAL A 1 2.368 3.374 -1.925 1.00 33.55 H new ATOM 0 HG22 VAL A 1 0.795 3.285 -2.752 1.00 33.55 H new ATOM 0 HG23 VAL A 1 0.957 2.692 -1.081 1.00 33.55 H new ATOM 17 N PHE A 2 1.416 -1.633 -2.168 1.00 0.21 N ATOM 18 CA PHE A 2 1.835 -3.008 -2.413 1.00 43.21 C ATOM 19 C PHE A 2 0.694 -3.826 -3.010 1.00 30.22 C ATOM 20 O PHE A 2 0.876 -4.537 -3.998 1.00 2.13 O ATOM 21 CB PHE A 2 2.317 -3.656 -1.114 1.00 3.25 C ATOM 22 CG PHE A 2 3.462 -4.609 -1.308 1.00 34.24 C ATOM 23 CD1 PHE A 2 4.756 -4.138 -1.459 1.00 55.43 C ATOM 24 CD2 PHE A 2 3.243 -5.977 -1.339 1.00 21.11 C ATOM 25 CE1 PHE A 2 5.811 -5.012 -1.638 1.00 31.23 C ATOM 26 CE2 PHE A 2 4.294 -6.856 -1.517 1.00 25.45 C ATOM 27 CZ PHE A 2 5.580 -6.373 -1.667 1.00 73.44 C ATOM 0 H PHE A 2 1.520 -1.326 -1.201 1.00 0.21 H new ATOM 0 HA PHE A 2 2.658 -2.989 -3.128 1.00 43.21 H new ATOM 0 HB2 PHE A 2 2.620 -2.874 -0.418 1.00 3.25 H new ATOM 0 HB3 PHE A 2 1.485 -4.189 -0.653 1.00 3.25 H new ATOM 0 HD1 PHE A 2 4.942 -3.074 -1.437 1.00 55.43 H new ATOM 0 HD2 PHE A 2 2.240 -6.360 -1.223 1.00 21.11 H new ATOM 0 HE1 PHE A 2 6.815 -4.631 -1.755 1.00 31.23 H new ATOM 0 HE2 PHE A 2 4.111 -7.920 -1.539 1.00 25.45 H new ATOM 0 HZ PHE A 2 6.403 -7.059 -1.807 1.00 73.44 H new ATOM 37 N ALA A 3 -0.483 -3.720 -2.402 1.00 21.54 N ATOM 38 CA ALA A 3 -1.654 -4.449 -2.873 1.00 14.24 C ATOM 39 C ALA A 3 -1.966 -4.107 -4.326 1.00 2.13 C ATOM 40 O ALA A 3 -2.151 -4.996 -5.157 1.00 3.03 O ATOM 41 CB ALA A 3 -2.855 -4.146 -1.988 1.00 61.12 C ATOM 0 H ALA A 3 -0.651 -3.136 -1.582 1.00 21.54 H new ATOM 0 HA ALA A 3 -1.434 -5.515 -2.817 1.00 14.24 H new ATOM 0 HB1 ALA A 3 -3.723 -4.697 -2.351 1.00 61.12 H new ATOM 0 HB2 ALA A 3 -2.637 -4.447 -0.963 1.00 61.12 H new ATOM 0 HB3 ALA A 3 -3.067 -3.077 -2.015 1.00 61.12 H new ATOM 47 N SER A 4 -2.023 -2.813 -4.625 1.00 60.12 N ATOM 48 CA SER A 4 -2.317 -2.354 -5.978 1.00 3.13 C ATOM 49 C SER A 4 -1.222 -2.787 -6.948 1.00 51.12 C ATOM 50 O SER A 4 -1.501 -3.180 -8.082 1.00 21.43 O ATOM 51 CB SER A 4 -2.462 -0.831 -6.002 1.00 30.13 C ATOM 52 OG SER A 4 -3.506 -0.405 -5.143 1.00 50.24 O ATOM 0 H SER A 4 -1.870 -2.064 -3.949 1.00 60.12 H new ATOM 0 HA SER A 4 -3.257 -2.807 -6.293 1.00 3.13 H new ATOM 0 HB2 SER A 4 -1.524 -0.368 -5.696 1.00 30.13 H new ATOM 0 HB3 SER A 4 -2.665 -0.498 -7.020 1.00 30.13 H new ATOM 0 HG SER A 4 -3.578 0.572 -5.175 1.00 50.24 H new ATOM 58 N LEU A 5 0.025 -2.712 -6.496 1.00 15.44 N ATOM 59 CA LEU A 5 1.163 -3.096 -7.323 1.00 3.44 C ATOM 60 C LEU A 5 0.963 -4.488 -7.912 1.00 63.11 C ATOM 61 O LEU A 5 0.178 -5.294 -7.412 1.00 2.21 O ATOM 62 CB LEU A 5 2.452 -3.058 -6.500 1.00 2.04 C ATOM 63 CG LEU A 5 3.117 -1.688 -6.355 1.00 72.55 C ATOM 64 CD1 LEU A 5 4.285 -1.762 -5.385 1.00 10.45 C ATOM 65 CD2 LEU A 5 3.579 -1.175 -7.711 1.00 41.32 C ATOM 0 H LEU A 5 0.273 -2.389 -5.561 1.00 15.44 H new ATOM 0 HA LEU A 5 1.242 -2.383 -8.143 1.00 3.44 H new ATOM 0 HB2 LEU A 5 2.234 -3.441 -5.503 1.00 2.04 H new ATOM 0 HB3 LEU A 5 3.169 -3.741 -6.954 1.00 2.04 H new ATOM 0 HG LEU A 5 2.383 -0.989 -5.954 1.00 72.55 H new ATOM 0 HD11 LEU A 5 4.746 -0.778 -5.295 1.00 10.45 H new ATOM 0 HD12 LEU A 5 3.927 -2.086 -4.408 1.00 10.45 H new ATOM 0 HD13 LEU A 5 5.021 -2.475 -5.756 1.00 10.45 H new ATOM 0 HD21 LEU A 5 4.050 -0.199 -7.590 1.00 41.32 H new ATOM 0 HD22 LEU A 5 4.298 -1.874 -8.139 1.00 41.32 H new ATOM 0 HD23 LEU A 5 2.721 -1.084 -8.377 1.00 41.32 H new ATOM 77 N PRO A 6 1.691 -4.781 -9.000 1.00 42.40 N ATOM 78 CA PRO A 6 1.613 -6.077 -9.680 1.00 22.25 C ATOM 79 C PRO A 6 2.220 -7.204 -8.850 1.00 41.32 C ATOM 80 O PRO A 6 2.108 -8.377 -9.203 1.00 31.03 O ATOM 81 CB PRO A 6 2.426 -5.857 -10.958 1.00 54.01 C ATOM 82 CG PRO A 6 3.374 -4.759 -10.620 1.00 55.51 C ATOM 83 CD PRO A 6 2.647 -3.868 -9.650 1.00 70.32 C ATOM 0 HA PRO A 6 0.582 -6.381 -9.862 1.00 22.25 H new ATOM 0 HB2 PRO A 6 2.957 -6.763 -11.250 1.00 54.01 H new ATOM 0 HB3 PRO A 6 1.783 -5.581 -11.794 1.00 54.01 H new ATOM 0 HG2 PRO A 6 4.288 -5.155 -10.177 1.00 55.51 H new ATOM 0 HG3 PRO A 6 3.666 -4.207 -11.513 1.00 55.51 H new ATOM 0 HD2 PRO A 6 3.329 -3.419 -8.928 1.00 70.32 H new ATOM 0 HD3 PRO A 6 2.138 -3.050 -10.159 1.00 70.32 H new ATOM 91 N GLY A 7 2.864 -6.839 -7.745 1.00 54.13 N ATOM 92 CA GLY A 7 3.478 -7.831 -6.883 1.00 23.11 C ATOM 93 C GLY A 7 2.461 -8.764 -6.255 1.00 44.34 C ATOM 94 O GLY A 7 1.882 -9.610 -6.937 1.00 24.21 O ATOM 0 H GLY A 7 2.971 -5.874 -7.432 1.00 54.13 H new ATOM 0 HA2 GLY A 7 4.195 -8.415 -7.460 1.00 23.11 H new ATOM 0 HA3 GLY A 7 4.038 -7.327 -6.096 1.00 23.11 H new ATOM 98 N ILE A 8 2.245 -8.610 -4.953 1.00 73.35 N ATOM 99 CA ILE A 8 1.291 -9.446 -4.235 1.00 23.34 C ATOM 100 C ILE A 8 0.575 -8.653 -3.147 1.00 2.11 C ATOM 101 O ILE A 8 0.786 -7.448 -3.002 1.00 64.45 O ATOM 102 CB ILE A 8 1.982 -10.665 -3.595 1.00 32.31 C ATOM 103 CG1 ILE A 8 3.079 -10.210 -2.631 1.00 11.53 C ATOM 104 CG2 ILE A 8 2.558 -11.573 -4.671 1.00 44.33 C ATOM 105 CD1 ILE A 8 4.421 -10.002 -3.297 1.00 51.11 C ATOM 0 H ILE A 8 2.717 -7.915 -4.375 1.00 73.35 H new ATOM 0 HA ILE A 8 0.562 -9.794 -4.967 1.00 23.34 H new ATOM 0 HB ILE A 8 1.240 -11.229 -3.030 1.00 32.31 H new ATOM 0 HG12 ILE A 8 2.770 -9.279 -2.156 1.00 11.53 H new ATOM 0 HG13 ILE A 8 3.186 -10.952 -1.840 1.00 11.53 H new ATOM 0 HG21 ILE A 8 3.043 -12.430 -4.203 1.00 44.33 H new ATOM 0 HG22 ILE A 8 1.755 -11.921 -5.321 1.00 44.33 H new ATOM 0 HG23 ILE A 8 3.289 -11.020 -5.261 1.00 44.33 H new ATOM 0 HD11 ILE A 8 5.150 -9.680 -2.553 1.00 51.11 H new ATOM 0 HD12 ILE A 8 4.752 -10.937 -3.749 1.00 51.11 H new ATOM 0 HD13 ILE A 8 4.329 -9.239 -4.070 1.00 51.11 H new ATOM 117 N ILE A 9 -0.271 -9.336 -2.383 1.00 64.45 N ATOM 118 CA ILE A 9 -1.015 -8.696 -1.307 1.00 14.24 C ATOM 119 C ILE A 9 -0.712 -9.350 0.037 1.00 63.22 C ATOM 120 O ILE A 9 -1.495 -9.247 0.981 1.00 73.41 O ATOM 121 CB ILE A 9 -2.533 -8.752 -1.561 1.00 34.30 C ATOM 122 CG1 ILE A 9 -2.911 -10.073 -2.235 1.00 22.11 C ATOM 123 CG2 ILE A 9 -2.972 -7.572 -2.414 1.00 43.44 C ATOM 124 CD1 ILE A 9 -2.544 -11.294 -1.420 1.00 41.42 C ATOM 0 H ILE A 9 -0.458 -10.333 -2.490 1.00 64.45 H new ATOM 0 HA ILE A 9 -0.697 -7.654 -1.281 1.00 14.24 H new ATOM 0 HB ILE A 9 -3.049 -8.694 -0.602 1.00 34.30 H new ATOM 0 HG12 ILE A 9 -3.985 -10.081 -2.424 1.00 22.11 H new ATOM 0 HG13 ILE A 9 -2.417 -10.131 -3.205 1.00 22.11 H new ATOM 0 HG21 ILE A 9 -4.047 -7.626 -2.584 1.00 43.44 H new ATOM 0 HG22 ILE A 9 -2.733 -6.642 -1.899 1.00 43.44 H new ATOM 0 HG23 ILE A 9 -2.451 -7.601 -3.371 1.00 43.44 H new ATOM 0 HD11 ILE A 9 -2.841 -12.194 -1.959 1.00 41.42 H new ATOM 0 HD12 ILE A 9 -1.467 -11.310 -1.253 1.00 41.42 H new ATOM 0 HD13 ILE A 9 -3.059 -11.259 -0.460 1.00 41.42 H new ATOM 136 N PHE A 10 0.432 -10.022 0.116 1.00 20.23 N ATOM 137 CA PHE A 10 0.841 -10.693 1.345 1.00 73.11 C ATOM 138 C PHE A 10 0.853 -9.718 2.519 1.00 61.33 C ATOM 139 O PHE A 10 0.334 -10.017 3.595 1.00 43.20 O ATOM 140 CB PHE A 10 2.226 -11.319 1.173 1.00 62.25 C ATOM 141 CG PHE A 10 2.195 -12.814 1.026 1.00 54.45 C ATOM 142 CD1 PHE A 10 1.505 -13.406 -0.021 1.00 3.45 C ATOM 143 CD2 PHE A 10 2.855 -13.626 1.933 1.00 34.30 C ATOM 144 CE1 PHE A 10 1.474 -14.781 -0.158 1.00 1.55 C ATOM 145 CE2 PHE A 10 2.827 -15.002 1.801 1.00 43.01 C ATOM 146 CZ PHE A 10 2.137 -15.580 0.754 1.00 51.45 C ATOM 0 H PHE A 10 1.092 -10.116 -0.656 1.00 20.23 H new ATOM 0 HA PHE A 10 0.118 -11.481 1.557 1.00 73.11 H new ATOM 0 HB2 PHE A 10 2.705 -10.886 0.295 1.00 62.25 H new ATOM 0 HB3 PHE A 10 2.843 -11.059 2.034 1.00 62.25 H new ATOM 0 HD1 PHE A 10 0.986 -12.786 -0.737 1.00 3.45 H new ATOM 0 HD2 PHE A 10 3.398 -13.179 2.753 1.00 34.30 H new ATOM 0 HE1 PHE A 10 0.932 -15.231 -0.977 1.00 1.55 H new ATOM 0 HE2 PHE A 10 3.344 -15.624 2.516 1.00 43.01 H new ATOM 0 HZ PHE A 10 2.115 -16.655 0.648 1.00 51.45 H new ATOM 156 N THR A 11 1.450 -8.550 2.304 1.00 64.11 N ATOM 157 CA THR A 11 1.533 -7.531 3.343 1.00 71.32 C ATOM 158 C THR A 11 0.151 -7.187 3.886 1.00 11.01 C ATOM 159 O THR A 11 -0.021 -6.984 5.088 1.00 1.02 O ATOM 160 CB THR A 11 2.201 -6.246 2.818 1.00 75.32 C ATOM 161 OG1 THR A 11 2.244 -5.258 3.853 1.00 35.34 O ATOM 162 CG2 THR A 11 1.446 -5.697 1.616 1.00 2.45 C ATOM 0 H THR A 11 1.883 -8.286 1.419 1.00 64.11 H new ATOM 0 HA THR A 11 2.143 -7.946 4.145 1.00 71.32 H new ATOM 0 HB THR A 11 3.217 -6.491 2.509 1.00 75.32 H new ATOM 0 HG1 THR A 11 2.671 -4.445 3.512 1.00 35.34 H new ATOM 0 HG21 THR A 11 1.936 -4.790 1.262 1.00 2.45 H new ATOM 0 HG22 THR A 11 1.440 -6.441 0.819 1.00 2.45 H new ATOM 0 HG23 THR A 11 0.420 -5.467 1.905 1.00 2.45 H new ATOM 170 N ARG A 12 -0.832 -7.123 2.994 1.00 63.34 N ATOM 171 CA ARG A 12 -2.199 -6.803 3.384 1.00 12.24 C ATOM 172 C ARG A 12 -2.777 -7.892 4.283 1.00 11.15 C ATOM 173 O ARG A 12 -3.409 -7.602 5.299 1.00 2.34 O ATOM 174 CB ARG A 12 -3.079 -6.630 2.145 1.00 12.41 C ATOM 175 CG ARG A 12 -3.205 -5.187 1.684 1.00 44.30 C ATOM 176 CD ARG A 12 -1.843 -4.573 1.397 1.00 70.31 C ATOM 177 NE ARG A 12 -1.946 -3.167 1.015 1.00 24.43 N ATOM 178 CZ ARG A 12 -2.100 -2.178 1.888 1.00 24.24 C ATOM 179 NH1 ARG A 12 -2.168 -2.440 3.186 1.00 0.14 N ATOM 180 NH2 ARG A 12 -2.185 -0.924 1.464 1.00 60.03 N ATOM 0 H ARG A 12 -0.707 -7.289 1.995 1.00 63.34 H new ATOM 0 HA ARG A 12 -2.181 -5.867 3.942 1.00 12.24 H new ATOM 0 HB2 ARG A 12 -2.668 -7.228 1.332 1.00 12.41 H new ATOM 0 HB3 ARG A 12 -4.073 -7.023 2.358 1.00 12.41 H new ATOM 0 HG2 ARG A 12 -3.822 -5.143 0.786 1.00 44.30 H new ATOM 0 HG3 ARG A 12 -3.715 -4.602 2.450 1.00 44.30 H new ATOM 0 HD2 ARG A 12 -1.211 -4.663 2.281 1.00 70.31 H new ATOM 0 HD3 ARG A 12 -1.355 -5.131 0.598 1.00 70.31 H new ATOM 0 HE ARG A 12 -1.897 -2.932 0.024 1.00 24.43 H new ATOM 0 HH11 ARG A 12 -2.102 -3.403 3.516 1.00 0.14 H new ATOM 0 HH12 ARG A 12 -2.286 -1.679 3.854 1.00 0.14 H new ATOM 0 HH21 ARG A 12 -2.132 -0.718 0.466 1.00 60.03 H new ATOM 0 HH22 ARG A 12 -2.303 -0.165 2.136 1.00 60.03 H new ATOM 194 N SER A 13 -2.557 -9.146 3.902 1.00 44.11 N ATOM 195 CA SER A 13 -3.059 -10.278 4.671 1.00 60.51 C ATOM 196 C SER A 13 -2.453 -10.296 6.071 1.00 64.53 C ATOM 197 O SER A 13 -3.150 -10.532 7.057 1.00 22.00 O ATOM 198 CB SER A 13 -2.745 -11.591 3.950 1.00 52.10 C ATOM 199 OG SER A 13 -3.547 -11.740 2.791 1.00 21.40 O ATOM 0 H SER A 13 -2.034 -9.404 3.065 1.00 44.11 H new ATOM 0 HA SER A 13 -4.140 -10.172 4.763 1.00 60.51 H new ATOM 0 HB2 SER A 13 -1.691 -11.614 3.672 1.00 52.10 H new ATOM 0 HB3 SER A 13 -2.916 -12.430 4.625 1.00 52.10 H new ATOM 0 HG SER A 13 -3.327 -12.585 2.347 1.00 21.40 H new ATOM 205 N GLN A 14 -1.150 -10.046 6.148 1.00 44.15 N ATOM 206 CA GLN A 14 -0.449 -10.034 7.426 1.00 5.10 C ATOM 207 C GLN A 14 -0.993 -8.937 8.335 1.00 45.31 C ATOM 208 O GLN A 14 -1.297 -9.178 9.503 1.00 10.53 O ATOM 209 CB GLN A 14 1.052 -9.834 7.207 1.00 41.21 C ATOM 210 CG GLN A 14 1.912 -10.424 8.312 1.00 24.34 C ATOM 211 CD GLN A 14 1.981 -9.534 9.537 1.00 12.24 C ATOM 212 OE1 GLN A 14 1.193 -9.682 10.472 1.00 70.40 O ATOM 213 NE2 GLN A 14 2.926 -8.601 9.539 1.00 11.05 N ATOM 0 H GLN A 14 -0.559 -9.849 5.341 1.00 44.15 H new ATOM 0 HA GLN A 14 -0.613 -10.997 7.911 1.00 5.10 H new ATOM 0 HB2 GLN A 14 1.335 -10.286 6.257 1.00 41.21 H new ATOM 0 HB3 GLN A 14 1.260 -8.767 7.127 1.00 41.21 H new ATOM 0 HG2 GLN A 14 1.513 -11.397 8.597 1.00 24.34 H new ATOM 0 HG3 GLN A 14 2.920 -10.592 7.932 1.00 24.34 H new ATOM 0 HE21 GLN A 14 3.558 -8.513 8.743 1.00 11.05 H new ATOM 0 HE22 GLN A 14 3.020 -7.972 10.336 1.00 11.05 H new ATOM 222 N LYS A 15 -1.112 -7.730 7.791 1.00 31.23 N ATOM 223 CA LYS A 15 -1.620 -6.595 8.552 1.00 52.31 C ATOM 224 C LYS A 15 -2.997 -6.901 9.133 1.00 60.14 C ATOM 225 O LYS A 15 -3.240 -6.690 10.320 1.00 20.12 O ATOM 226 CB LYS A 15 -1.695 -5.351 7.663 1.00 72.53 C ATOM 227 CG LYS A 15 -1.810 -4.053 8.442 1.00 40.44 C ATOM 228 CD LYS A 15 -3.261 -3.686 8.704 1.00 31.10 C ATOM 229 CE LYS A 15 -3.377 -2.357 9.434 1.00 50.54 C ATOM 230 NZ LYS A 15 -4.716 -2.183 10.061 1.00 32.23 N ATOM 0 H LYS A 15 -0.863 -7.513 6.826 1.00 31.23 H new ATOM 0 HA LYS A 15 -0.932 -6.405 9.376 1.00 52.31 H new ATOM 0 HB2 LYS A 15 -0.806 -5.310 7.034 1.00 72.53 H new ATOM 0 HB3 LYS A 15 -2.553 -5.442 6.997 1.00 72.53 H new ATOM 0 HG2 LYS A 15 -1.281 -4.149 9.390 1.00 40.44 H new ATOM 0 HG3 LYS A 15 -1.325 -3.250 7.886 1.00 40.44 H new ATOM 0 HD2 LYS A 15 -3.800 -3.631 7.758 1.00 31.10 H new ATOM 0 HD3 LYS A 15 -3.734 -4.470 9.295 1.00 31.10 H new ATOM 0 HE2 LYS A 15 -2.606 -2.296 10.202 1.00 50.54 H new ATOM 0 HE3 LYS A 15 -3.195 -1.541 8.734 1.00 50.54 H new ATOM 0 HZ1 LYS A 15 -4.754 -1.265 10.548 1.00 32.23 H new ATOM 0 HZ2 LYS A 15 -5.451 -2.215 9.326 1.00 32.23 H new ATOM 0 HZ3 LYS A 15 -4.880 -2.947 10.748 1.00 32.23 H new ATOM 244 N GLU A 16 -3.893 -7.401 8.287 1.00 11.13 N ATOM 245 CA GLU A 16 -5.245 -7.737 8.719 1.00 41.44 C ATOM 246 C GLU A 16 -5.215 -8.640 9.948 1.00 12.44 C ATOM 247 O GLU A 16 -4.316 -9.465 10.105 1.00 52.24 O ATOM 248 CB GLU A 16 -6.010 -8.424 7.586 1.00 64.43 C ATOM 249 CG GLU A 16 -7.508 -8.179 7.626 1.00 15.40 C ATOM 250 CD GLU A 16 -8.303 -9.313 7.007 1.00 5.35 C ATOM 251 OE1 GLU A 16 -8.392 -9.365 5.763 1.00 31.52 O ATOM 252 OE2 GLU A 16 -8.834 -10.148 7.769 1.00 52.12 O ATOM 0 H GLU A 16 -3.707 -7.582 7.300 1.00 11.13 H new ATOM 0 HA GLU A 16 -5.755 -6.811 8.983 1.00 41.44 H new ATOM 0 HB2 GLU A 16 -5.619 -8.074 6.631 1.00 64.43 H new ATOM 0 HB3 GLU A 16 -5.825 -9.497 7.633 1.00 64.43 H new ATOM 0 HG2 GLU A 16 -7.822 -8.043 8.661 1.00 15.40 H new ATOM 0 HG3 GLU A 16 -7.735 -7.252 7.099 1.00 15.40 H new ATOM 259 N GLY A 17 -6.206 -8.476 10.820 1.00 1.30 N ATOM 260 CA GLY A 17 -6.275 -9.281 12.025 1.00 22.50 C ATOM 261 C GLY A 17 -7.480 -8.944 12.880 1.00 3.33 C ATOM 262 O GLY A 17 -8.195 -7.979 12.606 1.00 43.13 O ATOM 0 H GLY A 17 -6.962 -7.800 10.713 1.00 1.30 H new ATOM 0 HA2 GLY A 17 -6.311 -10.336 11.752 1.00 22.50 H new ATOM 0 HA3 GLY A 17 -5.367 -9.134 12.609 1.00 22.50 H new ATOM 266 N LEU A 18 -7.708 -9.740 13.919 1.00 4.31 N ATOM 267 CA LEU A 18 -8.836 -9.521 14.817 1.00 32.33 C ATOM 268 C LEU A 18 -8.385 -8.832 16.101 1.00 51.31 C ATOM 269 O LEU A 18 -7.210 -8.501 16.260 1.00 31.42 O ATOM 270 CB LEU A 18 -9.513 -10.852 15.151 1.00 52.15 C ATOM 271 CG LEU A 18 -10.222 -11.553 13.991 1.00 14.14 C ATOM 272 CD1 LEU A 18 -10.370 -13.039 14.276 1.00 21.54 C ATOM 273 CD2 LEU A 18 -11.582 -10.919 13.737 1.00 74.42 C ATOM 0 H LEU A 18 -7.127 -10.543 14.160 1.00 4.31 H new ATOM 0 HA LEU A 18 -9.551 -8.873 14.310 1.00 32.33 H new ATOM 0 HB2 LEU A 18 -8.760 -11.529 15.553 1.00 52.15 H new ATOM 0 HB3 LEU A 18 -10.241 -10.678 15.944 1.00 52.15 H new ATOM 0 HG LEU A 18 -9.614 -11.435 13.094 1.00 14.14 H new ATOM 0 HD11 LEU A 18 -10.877 -13.521 13.440 1.00 21.54 H new ATOM 0 HD12 LEU A 18 -9.384 -13.484 14.408 1.00 21.54 H new ATOM 0 HD13 LEU A 18 -10.956 -13.179 15.184 1.00 21.54 H new ATOM 0 HD21 LEU A 18 -12.073 -11.430 12.909 1.00 74.42 H new ATOM 0 HD22 LEU A 18 -12.197 -11.006 14.633 1.00 74.42 H new ATOM 0 HD23 LEU A 18 -11.452 -9.866 13.488 1.00 74.42 H new TER 285 LEU A 18