USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 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+ 157:sc= -1.23 (180deg=-1.89!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 148:sc= -0.145 (180deg=-0.836) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.025) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.311 0.515 0.108 1.00 42.00 N ATOM 2 CA LYS A 1 1.951 0.527 -1.202 1.00 63.50 C ATOM 3 C LYS A 1 2.857 1.745 -1.355 1.00 33.45 C ATOM 4 O LYS A 1 3.924 1.665 -1.965 1.00 12.34 O ATOM 5 CB LYS A 1 0.895 0.522 -2.309 1.00 35.51 C ATOM 6 CG LYS A 1 -0.332 1.356 -1.982 1.00 72.45 C ATOM 7 CD LYS A 1 -0.648 2.342 -3.094 1.00 42.13 C ATOM 8 CE LYS A 1 -1.722 1.805 -4.027 1.00 52.15 C ATOM 9 NZ LYS A 1 -3.088 2.204 -3.589 1.00 11.44 N ATOM 0 H1 LYS A 1 0.443 -0.056 0.065 1.00 42.00 H new ATOM 0 H2 LYS A 1 1.961 0.104 0.808 1.00 42.00 H new ATOM 0 H3 LYS A 1 1.072 1.488 0.387 1.00 42.00 H new ATOM 0 HA LYS A 1 2.562 -0.371 -1.287 1.00 63.50 H new ATOM 0 HB2 LYS A 1 1.344 0.896 -3.229 1.00 35.51 H new ATOM 0 HB3 LYS A 1 0.585 -0.506 -2.500 1.00 35.51 H new ATOM 0 HG2 LYS A 1 -1.187 0.700 -1.823 1.00 72.45 H new ATOM 0 HG3 LYS A 1 -0.168 1.897 -1.050 1.00 72.45 H new ATOM 0 HD2 LYS A 1 -0.979 3.286 -2.661 1.00 42.13 H new ATOM 0 HD3 LYS A 1 0.258 2.553 -3.663 1.00 42.13 H new ATOM 0 HE2 LYS A 1 -1.543 2.173 -5.037 1.00 52.15 H new ATOM 0 HE3 LYS A 1 -1.657 0.718 -4.068 1.00 52.15 H new ATOM 0 HZ1 LYS A 1 -3.791 1.818 -4.251 1.00 11.44 H new ATOM 0 HZ2 LYS A 1 -3.269 1.831 -2.635 1.00 11.44 H new ATOM 0 HZ3 LYS A 1 -3.159 3.241 -3.574 1.00 11.44 H new ATOM 23 N LEU A 2 2.426 2.870 -0.796 1.00 15.02 N ATOM 24 CA LEU A 2 3.198 4.105 -0.868 1.00 43.23 C ATOM 25 C LEU A 2 4.642 3.870 -0.435 1.00 40.55 C ATOM 26 O LEU A 2 4.922 3.670 0.746 1.00 71.45 O ATOM 27 CB LEU A 2 2.559 5.182 0.010 1.00 2.21 C ATOM 28 CG LEU A 2 1.358 5.913 -0.591 1.00 42.11 C ATOM 29 CD1 LEU A 2 0.409 4.926 -1.252 1.00 35.03 C ATOM 30 CD2 LEU A 2 0.634 6.719 0.478 1.00 63.40 C ATOM 0 H LEU A 2 1.546 2.952 -0.288 1.00 15.02 H new ATOM 0 HA LEU A 2 3.199 4.444 -1.904 1.00 43.23 H new ATOM 0 HB2 LEU A 2 2.246 4.720 0.947 1.00 2.21 H new ATOM 0 HB3 LEU A 2 3.322 5.920 0.257 1.00 2.21 H new ATOM 0 HG LEU A 2 1.721 6.603 -1.353 1.00 42.11 H new ATOM 0 HD11 LEU A 2 -0.440 5.464 -1.674 1.00 35.03 H new ATOM 0 HD12 LEU A 2 0.933 4.394 -2.046 1.00 35.03 H new ATOM 0 HD13 LEU A 2 0.053 4.211 -0.510 1.00 35.03 H new ATOM 0 HD21 LEU A 2 -0.218 7.232 0.032 1.00 63.40 H new ATOM 0 HD22 LEU A 2 0.284 6.049 1.263 1.00 63.40 H new ATOM 0 HD23 LEU A 2 1.317 7.453 0.905 1.00 63.40 H new ATOM 42 N GLY A 3 5.556 3.899 -1.401 1.00 2.54 N ATOM 43 CA GLY A 3 6.960 3.690 -1.099 1.00 42.40 C ATOM 44 C GLY A 3 7.508 2.428 -1.734 1.00 60.05 C ATOM 45 O GLY A 3 8.714 2.307 -1.952 1.00 73.34 O ATOM 0 H GLY A 3 5.349 4.063 -2.386 1.00 2.54 H new ATOM 0 HA2 GLY A 3 7.535 4.548 -1.448 1.00 42.40 H new ATOM 0 HA3 GLY A 3 7.092 3.636 -0.018 1.00 42.40 H new ATOM 49 N PHE A 4 6.621 1.484 -2.031 1.00 61.04 N ATOM 50 CA PHE A 4 7.023 0.223 -2.643 1.00 72.32 C ATOM 51 C PHE A 4 7.091 0.353 -4.162 1.00 65.50 C ATOM 52 O PHE A 4 8.051 -0.094 -4.792 1.00 12.52 O ATOM 53 CB PHE A 4 6.045 -0.889 -2.259 1.00 32.42 C ATOM 54 CG PHE A 4 5.231 -1.398 -3.414 1.00 51.23 C ATOM 55 CD1 PHE A 4 5.740 -2.366 -4.264 1.00 62.25 C ATOM 56 CD2 PHE A 4 3.957 -0.908 -3.650 1.00 54.10 C ATOM 57 CE1 PHE A 4 4.994 -2.835 -5.329 1.00 33.01 C ATOM 58 CE2 PHE A 4 3.205 -1.373 -4.713 1.00 21.33 C ATOM 59 CZ PHE A 4 3.724 -2.339 -5.553 1.00 1.04 C ATOM 0 H PHE A 4 5.619 1.568 -1.858 1.00 61.04 H new ATOM 0 HA PHE A 4 8.016 -0.032 -2.273 1.00 72.32 H new ATOM 0 HB2 PHE A 4 6.603 -1.719 -1.825 1.00 32.42 H new ATOM 0 HB3 PHE A 4 5.372 -0.519 -1.486 1.00 32.42 H new ATOM 0 HD1 PHE A 4 6.731 -2.759 -4.093 1.00 62.25 H new ATOM 0 HD2 PHE A 4 3.546 -0.153 -2.996 1.00 54.10 H new ATOM 0 HE1 PHE A 4 5.403 -3.589 -5.985 1.00 33.01 H new ATOM 0 HE2 PHE A 4 2.213 -0.982 -4.886 1.00 21.33 H new ATOM 0 HZ PHE A 4 3.138 -2.706 -6.383 1.00 1.04 H new ATOM 69 N PHE A 5 6.067 0.966 -4.744 1.00 54.13 N ATOM 70 CA PHE A 5 6.009 1.154 -6.189 1.00 74.13 C ATOM 71 C PHE A 5 6.839 2.361 -6.615 1.00 0.34 C ATOM 72 O PHE A 5 7.345 2.418 -7.736 1.00 11.04 O ATOM 73 CB PHE A 5 4.559 1.332 -6.644 1.00 14.30 C ATOM 74 CG PHE A 5 3.883 2.528 -6.036 1.00 53.15 C ATOM 75 CD1 PHE A 5 3.948 3.766 -6.655 1.00 4.20 C ATOM 76 CD2 PHE A 5 3.182 2.414 -4.847 1.00 0.25 C ATOM 77 CE1 PHE A 5 3.327 4.869 -6.099 1.00 22.32 C ATOM 78 CE2 PHE A 5 2.559 3.513 -4.286 1.00 35.11 C ATOM 79 CZ PHE A 5 2.632 4.742 -4.912 1.00 63.21 C ATOM 0 H PHE A 5 5.265 1.342 -4.237 1.00 54.13 H new ATOM 0 HA PHE A 5 6.425 0.264 -6.662 1.00 74.13 H new ATOM 0 HB2 PHE A 5 4.536 1.424 -7.730 1.00 14.30 H new ATOM 0 HB3 PHE A 5 3.994 0.436 -6.388 1.00 14.30 H new ATOM 0 HD1 PHE A 5 4.490 3.871 -7.583 1.00 4.20 H new ATOM 0 HD2 PHE A 5 3.121 1.456 -4.353 1.00 0.25 H new ATOM 0 HE1 PHE A 5 3.385 5.828 -6.592 1.00 22.32 H new ATOM 0 HE2 PHE A 5 2.015 3.411 -3.358 1.00 35.11 H new ATOM 0 HZ PHE A 5 2.147 5.602 -4.474 1.00 63.21 H new ATOM 89 N LYS A 6 6.975 3.326 -5.711 1.00 52.22 N ATOM 90 CA LYS A 6 7.744 4.533 -5.990 1.00 13.30 C ATOM 91 C LYS A 6 9.223 4.207 -6.165 1.00 45.41 C ATOM 92 O LYS A 6 9.907 4.809 -6.994 1.00 22.23 O ATOM 93 CB LYS A 6 7.564 5.549 -4.860 1.00 5.24 C ATOM 94 CG LYS A 6 7.235 6.950 -5.347 1.00 25.30 C ATOM 95 CD LYS A 6 5.944 6.973 -6.147 1.00 31.40 C ATOM 96 CE LYS A 6 4.823 7.652 -5.376 1.00 53.51 C ATOM 97 NZ LYS A 6 5.167 9.057 -5.020 1.00 31.24 N ATOM 0 H LYS A 6 6.562 3.295 -4.779 1.00 52.22 H new ATOM 0 HA LYS A 6 7.373 4.964 -6.920 1.00 13.30 H new ATOM 0 HB2 LYS A 6 6.768 5.207 -4.199 1.00 5.24 H new ATOM 0 HB3 LYS A 6 8.478 5.585 -4.266 1.00 5.24 H new ATOM 0 HG2 LYS A 6 7.147 7.622 -4.493 1.00 25.30 H new ATOM 0 HG3 LYS A 6 8.053 7.323 -5.963 1.00 25.30 H new ATOM 0 HD2 LYS A 6 6.108 7.496 -7.089 1.00 31.40 H new ATOM 0 HD3 LYS A 6 5.650 5.953 -6.395 1.00 31.40 H new ATOM 0 HE2 LYS A 6 3.912 7.642 -5.975 1.00 53.51 H new ATOM 0 HE3 LYS A 6 4.614 7.088 -4.467 1.00 53.51 H new ATOM 0 HZ1 LYS A 6 4.302 9.634 -5.009 1.00 31.24 H new ATOM 0 HZ2 LYS A 6 5.609 9.078 -4.079 1.00 31.24 H new ATOM 0 HZ3 LYS A 6 5.831 9.441 -5.723 1.00 31.24 H new ATOM 111 N ARG A 7 9.711 3.252 -5.381 1.00 21.41 N ATOM 112 CA ARG A 7 11.110 2.846 -5.450 1.00 52.11 C ATOM 113 C ARG A 7 11.330 1.843 -6.578 1.00 72.34 C ATOM 114 O ARG A 7 12.391 1.818 -7.201 1.00 23.45 O ATOM 115 CB ARG A 7 11.553 2.238 -4.118 1.00 71.54 C ATOM 116 CG ARG A 7 10.933 0.879 -3.833 1.00 43.23 C ATOM 117 CD ARG A 7 11.408 0.319 -2.502 1.00 31.23 C ATOM 118 NE ARG A 7 12.468 -0.671 -2.671 1.00 44.11 N ATOM 119 CZ ARG A 7 13.271 -1.063 -1.688 1.00 61.32 C ATOM 120 NH1 ARG A 7 13.134 -0.553 -0.472 1.00 43.12 N ATOM 121 NH2 ARG A 7 14.213 -1.969 -1.921 1.00 11.34 N ATOM 0 H ARG A 7 9.158 2.744 -4.690 1.00 21.41 H new ATOM 0 HA ARG A 7 11.710 3.733 -5.654 1.00 52.11 H new ATOM 0 HB2 ARG A 7 12.639 2.140 -4.116 1.00 71.54 H new ATOM 0 HB3 ARG A 7 11.293 2.923 -3.311 1.00 71.54 H new ATOM 0 HG2 ARG A 7 9.847 0.968 -3.825 1.00 43.23 H new ATOM 0 HG3 ARG A 7 11.190 0.185 -4.634 1.00 43.23 H new ATOM 0 HD2 ARG A 7 11.770 1.134 -1.875 1.00 31.23 H new ATOM 0 HD3 ARG A 7 10.567 -0.136 -1.980 1.00 31.23 H new ATOM 0 HE ARG A 7 12.599 -1.084 -3.594 1.00 44.11 H new ATOM 0 HH11 ARG A 7 12.411 0.142 -0.289 1.00 43.12 H new ATOM 0 HH12 ARG A 7 13.752 -0.856 0.281 1.00 43.12 H new ATOM 0 HH21 ARG A 7 14.320 -2.364 -2.855 1.00 11.34 H new ATOM 0 HH22 ARG A 7 14.829 -2.270 -1.166 1.00 11.34 H new ATOM 135 N GLN A 8 10.320 1.018 -6.835 1.00 73.12 N ATOM 136 CA GLN A 8 10.404 0.012 -7.887 1.00 50.15 C ATOM 137 C GLN A 8 10.178 0.639 -9.259 1.00 43.22 C ATOM 138 O GLN A 8 10.604 0.096 -10.279 1.00 33.31 O ATOM 139 CB GLN A 8 9.378 -1.097 -7.645 1.00 45.25 C ATOM 140 CG GLN A 8 9.910 -2.491 -7.935 1.00 63.14 C ATOM 141 CD GLN A 8 8.879 -3.383 -8.597 1.00 73.32 C ATOM 142 OE1 GLN A 8 8.440 -3.119 -9.717 1.00 34.31 O ATOM 143 NE2 GLN A 8 8.486 -4.447 -7.907 1.00 31.51 N ATOM 0 H GLN A 8 9.434 1.027 -6.329 1.00 73.12 H new ATOM 0 HA GLN A 8 11.405 -0.418 -7.864 1.00 50.15 H new ATOM 0 HB2 GLN A 8 9.045 -1.053 -6.608 1.00 45.25 H new ATOM 0 HB3 GLN A 8 8.503 -0.914 -8.269 1.00 45.25 H new ATOM 0 HG2 GLN A 8 10.786 -2.415 -8.579 1.00 63.14 H new ATOM 0 HG3 GLN A 8 10.239 -2.951 -7.003 1.00 63.14 H new ATOM 0 HE21 GLN A 8 8.876 -4.628 -6.982 1.00 31.51 H new ATOM 0 HE22 GLN A 8 7.794 -5.084 -8.302 1.00 31.51 H new ATOM 152 N TYR A 9 9.506 1.785 -9.277 1.00 24.10 N ATOM 153 CA TYR A 9 9.222 2.485 -10.524 1.00 75.41 C ATOM 154 C TYR A 9 10.403 3.355 -10.942 1.00 54.23 C ATOM 155 O TYR A 9 10.680 3.517 -12.131 1.00 1.42 O ATOM 156 CB TYR A 9 7.966 3.346 -10.375 1.00 23.12 C ATOM 157 CG TYR A 9 6.678 2.564 -10.495 1.00 13.20 C ATOM 158 CD1 TYR A 9 6.650 1.194 -10.265 1.00 53.02 C ATOM 159 CD2 TYR A 9 5.489 3.195 -10.839 1.00 53.01 C ATOM 160 CE1 TYR A 9 5.475 0.475 -10.374 1.00 51.35 C ATOM 161 CE2 TYR A 9 4.309 2.485 -10.949 1.00 60.32 C ATOM 162 CZ TYR A 9 4.307 1.125 -10.716 1.00 42.22 C ATOM 163 OH TYR A 9 3.134 0.414 -10.826 1.00 65.22 O ATOM 0 H TYR A 9 9.148 2.249 -8.442 1.00 24.10 H new ATOM 0 HA TYR A 9 9.053 1.738 -11.300 1.00 75.41 H new ATOM 0 HB2 TYR A 9 7.990 3.844 -9.406 1.00 23.12 H new ATOM 0 HB3 TYR A 9 7.979 4.127 -11.135 1.00 23.12 H new ATOM 0 HD1 TYR A 9 7.562 0.682 -9.996 1.00 53.02 H new ATOM 0 HD2 TYR A 9 5.487 4.259 -11.024 1.00 53.01 H new ATOM 0 HE1 TYR A 9 5.471 -0.590 -10.193 1.00 51.35 H new ATOM 0 HE2 TYR A 9 3.393 2.992 -11.216 1.00 60.32 H new ATOM 0 HH TYR A 9 2.405 1.021 -11.073 1.00 65.22 H new ATOM 173 N LYS A 10 11.096 3.913 -9.956 1.00 0.41 N ATOM 174 CA LYS A 10 12.249 4.766 -10.218 1.00 41.50 C ATOM 175 C LYS A 10 13.481 3.930 -10.548 1.00 21.22 C ATOM 176 O LYS A 10 14.411 4.407 -11.198 1.00 4.02 O ATOM 177 CB LYS A 10 12.535 5.659 -9.008 1.00 54.12 C ATOM 178 CG LYS A 10 11.729 6.947 -8.999 1.00 44.01 C ATOM 179 CD LYS A 10 12.005 7.768 -7.751 1.00 4.41 C ATOM 180 CE LYS A 10 11.080 8.972 -7.660 1.00 33.35 C ATOM 181 NZ LYS A 10 11.789 10.242 -7.976 1.00 53.33 N ATOM 0 H LYS A 10 10.879 3.790 -8.967 1.00 0.41 H new ATOM 0 HA LYS A 10 12.016 5.394 -11.078 1.00 41.50 H new ATOM 0 HB2 LYS A 10 12.322 5.101 -8.096 1.00 54.12 H new ATOM 0 HB3 LYS A 10 13.597 5.904 -8.991 1.00 54.12 H new ATOM 0 HG2 LYS A 10 11.972 7.535 -9.884 1.00 44.01 H new ATOM 0 HG3 LYS A 10 10.666 6.713 -9.054 1.00 44.01 H new ATOM 0 HD2 LYS A 10 11.878 7.143 -6.867 1.00 4.41 H new ATOM 0 HD3 LYS A 10 13.042 8.104 -7.757 1.00 4.41 H new ATOM 0 HE2 LYS A 10 10.245 8.841 -8.349 1.00 33.35 H new ATOM 0 HE3 LYS A 10 10.659 9.031 -6.656 1.00 33.35 H new ATOM 0 HZ1 LYS A 10 11.124 11.038 -7.903 1.00 53.33 H new ATOM 0 HZ2 LYS A 10 12.570 10.380 -7.303 1.00 53.33 H new ATOM 0 HZ3 LYS A 10 12.169 10.196 -8.943 1.00 53.33 H new ATOM 195 N ASP A 11 13.480 2.680 -10.097 1.00 11.32 N ATOM 196 CA ASP A 11 14.597 1.776 -10.346 1.00 53.34 C ATOM 197 C ASP A 11 14.495 1.158 -11.737 1.00 42.23 C ATOM 198 O ASP A 11 15.508 0.867 -12.373 1.00 52.53 O ATOM 199 CB ASP A 11 14.635 0.674 -9.287 1.00 2.24 C ATOM 200 CG ASP A 11 16.026 0.103 -9.096 1.00 23.32 C ATOM 201 OD1 ASP A 11 16.964 0.892 -8.860 1.00 45.35 O ATOM 202 OD2 ASP A 11 16.177 -1.134 -9.183 1.00 22.23 O ATOM 0 H ASP A 11 12.718 2.270 -9.557 1.00 11.32 H new ATOM 0 HA ASP A 11 15.520 2.354 -10.291 1.00 53.34 H new ATOM 0 HB2 ASP A 11 14.276 1.073 -8.338 1.00 2.24 H new ATOM 0 HB3 ASP A 11 13.953 -0.126 -9.575 1.00 2.24 H new ATOM 207 N MET A 12 13.266 0.959 -12.203 1.00 3.43 N ATOM 208 CA MET A 12 13.033 0.376 -13.519 1.00 31.34 C ATOM 209 C MET A 12 13.150 1.434 -14.611 1.00 65.42 C ATOM 210 O MET A 12 13.638 1.156 -15.707 1.00 11.15 O ATOM 211 CB MET A 12 11.651 -0.278 -13.572 1.00 71.32 C ATOM 212 CG MET A 12 11.699 -1.785 -13.767 1.00 72.11 C ATOM 213 SD MET A 12 10.063 -2.543 -13.725 1.00 63.14 S ATOM 214 CE MET A 12 10.481 -4.226 -13.275 1.00 43.51 C ATOM 0 H MET A 12 12.417 1.193 -11.689 1.00 3.43 H new ATOM 0 HA MET A 12 13.794 -0.385 -13.692 1.00 31.34 H new ATOM 0 HB2 MET A 12 11.117 -0.056 -12.648 1.00 71.32 H new ATOM 0 HB3 MET A 12 11.078 0.167 -14.385 1.00 71.32 H new ATOM 0 HG2 MET A 12 12.175 -2.009 -14.722 1.00 72.11 H new ATOM 0 HG3 MET A 12 12.321 -2.229 -12.989 1.00 72.11 H new ATOM 0 HE1 MET A 12 9.571 -4.822 -13.209 1.00 43.51 H new ATOM 0 HE2 MET A 12 11.139 -4.652 -14.032 1.00 43.51 H new ATOM 0 HE3 MET A 12 10.988 -4.229 -12.310 1.00 43.51 H new ATOM 224 N MET A 13 12.701 2.646 -14.305 1.00 54.24 N ATOM 225 CA MET A 13 12.757 3.745 -15.262 1.00 53.42 C ATOM 226 C MET A 13 14.197 4.190 -15.496 1.00 21.32 C ATOM 227 O MET A 13 14.464 5.041 -16.344 1.00 63.53 O ATOM 228 CB MET A 13 11.921 4.926 -14.765 1.00 12.15 C ATOM 229 CG MET A 13 12.576 5.700 -13.632 1.00 34.34 C ATOM 230 SD MET A 13 13.488 7.143 -14.212 1.00 74.32 S ATOM 231 CE MET A 13 12.233 8.414 -14.074 1.00 5.04 C ATOM 0 H MET A 13 12.294 2.892 -13.403 1.00 54.24 H new ATOM 0 HA MET A 13 12.347 3.391 -16.208 1.00 53.42 H new ATOM 0 HB2 MET A 13 11.735 5.605 -15.597 1.00 12.15 H new ATOM 0 HB3 MET A 13 10.951 4.559 -14.430 1.00 12.15 H new ATOM 0 HG2 MET A 13 11.810 6.019 -12.925 1.00 34.34 H new ATOM 0 HG3 MET A 13 13.254 5.040 -13.091 1.00 34.34 H new ATOM 0 HE1 MET A 13 12.646 9.369 -14.398 1.00 5.04 H new ATOM 0 HE2 MET A 13 11.382 8.155 -14.703 1.00 5.04 H new ATOM 0 HE3 MET A 13 11.907 8.492 -13.037 1.00 5.04 H new HETATM 241 N SEP A 14 15.121 3.609 -14.738 1.00 24.35 N HETATM 242 CA SEP A 14 16.534 3.948 -14.860 1.00 3.35 C HETATM 243 CB SEP A 14 17.235 3.801 -13.507 1.00 74.24 C HETATM 244 OG SEP A 14 18.403 4.600 -13.449 1.00 25.34 O HETATM 245 C SEP A 14 17.218 3.064 -15.898 1.00 53.12 C HETATM 246 O SEP A 14 18.044 3.533 -16.680 1.00 22.00 O HETATM 0 HB3 SEP A 14 16.553 4.090 -12.707 1.00 74.24 H new HETATM 0 HB2 SEP A 14 17.497 2.756 -13.341 1.00 74.24 H new HETATM 0 HA SEP A 14 16.606 4.985 -15.188 1.00 3.35 H new HETATM 0 H SEP A 14 14.741 3.324 -13.835 1.00 24.35 H new ATOM 251 N GLU A 15 16.866 1.782 -15.899 1.00 14.23 N ATOM 252 CA GLU A 15 17.446 0.832 -16.840 1.00 74.24 C ATOM 253 C GLU A 15 16.516 0.608 -18.030 1.00 31.14 C ATOM 254 O GLU A 15 16.966 0.470 -19.166 1.00 62.21 O ATOM 255 CB GLU A 15 17.731 -0.501 -16.144 1.00 52.51 C ATOM 256 CG GLU A 15 19.154 -0.624 -15.626 1.00 32.12 C ATOM 257 CD GLU A 15 19.228 -1.340 -14.291 1.00 64.02 C ATOM 258 OE1 GLU A 15 18.893 -2.542 -14.242 1.00 41.23 O ATOM 259 OE2 GLU A 15 19.623 -0.698 -13.295 1.00 52.43 O ATOM 0 H GLU A 15 16.182 1.378 -15.259 1.00 14.23 H new ATOM 0 HA GLU A 15 18.384 1.250 -17.207 1.00 74.24 H new ATOM 0 HB2 GLU A 15 17.038 -0.622 -15.311 1.00 52.51 H new ATOM 0 HB3 GLU A 15 17.536 -1.315 -16.842 1.00 52.51 H new ATOM 0 HG2 GLU A 15 19.758 -1.162 -16.357 1.00 32.12 H new ATOM 0 HG3 GLU A 15 19.587 0.371 -15.525 1.00 32.12 H new ATOM 266 N GLY A 16 15.215 0.573 -17.758 1.00 32.32 N ATOM 267 CA GLY A 16 14.242 0.365 -18.814 1.00 73.32 C ATOM 268 C GLY A 16 14.500 -0.906 -19.598 1.00 62.54 C ATOM 269 O GLY A 16 14.023 -1.059 -20.722 1.00 42.32 O ATOM 0 H GLY A 16 14.818 0.685 -16.825 1.00 32.32 H new ATOM 0 HA2 GLY A 16 13.243 0.324 -18.380 1.00 73.32 H new ATOM 0 HA3 GLY A 16 14.260 1.217 -19.493 1.00 73.32 H new ATOM 273 N GLY A 17 15.260 -1.822 -19.005 1.00 31.31 N ATOM 274 CA GLY A 17 15.569 -3.074 -19.671 1.00 24.03 C ATOM 275 C GLY A 17 17.060 -3.280 -19.854 1.00 30.34 C ATOM 276 O GLY A 17 17.665 -4.165 -19.248 1.00 32.21 O ATOM 0 H GLY A 17 15.667 -1.719 -18.075 1.00 31.31 H new ATOM 0 HA2 GLY A 17 15.159 -3.901 -19.091 1.00 24.03 H new ATOM 0 HA3 GLY A 17 15.080 -3.094 -20.645 1.00 24.03 H new ATOM 280 N PRO A 18 17.676 -2.450 -20.708 1.00 73.03 N ATOM 281 CA PRO A 18 19.112 -2.527 -20.990 1.00 43.31 C ATOM 282 C PRO A 18 19.960 -2.089 -19.801 1.00 24.12 C ATOM 283 O PRO A 18 19.451 -1.611 -18.787 1.00 23.11 O ATOM 284 CB PRO A 18 19.296 -1.560 -22.162 1.00 51.34 C ATOM 285 CG PRO A 18 18.170 -0.593 -22.036 1.00 55.10 C ATOM 286 CD PRO A 18 17.017 -1.372 -21.465 1.00 61.11 C ATOM 0 HA PRO A 18 19.431 -3.547 -21.207 1.00 43.31 H new ATOM 0 HB2 PRO A 18 20.260 -1.054 -22.110 1.00 51.34 H new ATOM 0 HB3 PRO A 18 19.262 -2.084 -23.117 1.00 51.34 H new ATOM 0 HG2 PRO A 18 18.440 0.238 -21.384 1.00 55.10 H new ATOM 0 HG3 PRO A 18 17.911 -0.167 -23.005 1.00 55.10 H new ATOM 0 HD2 PRO A 18 16.393 -0.752 -20.821 1.00 61.11 H new ATOM 0 HD3 PRO A 18 16.372 -1.768 -22.249 1.00 61.11 H new ATOM 294 N PRO A 19 21.286 -2.255 -19.925 1.00 54.22 N ATOM 295 CA PRO A 19 22.233 -1.882 -18.870 1.00 55.11 C ATOM 296 C PRO A 19 22.339 -0.371 -18.694 1.00 41.04 C ATOM 297 O PRO A 19 23.396 0.217 -18.919 1.00 23.22 O ATOM 298 CB PRO A 19 23.561 -2.458 -19.366 1.00 42.42 C ATOM 299 CG PRO A 19 23.414 -2.528 -20.847 1.00 43.21 C ATOM 300 CD PRO A 19 21.962 -2.818 -21.106 1.00 32.43 C ATOM 0 HA PRO A 19 21.927 -2.260 -17.895 1.00 55.11 H new ATOM 0 HB2 PRO A 19 24.399 -1.822 -19.081 1.00 42.42 H new ATOM 0 HB3 PRO A 19 23.749 -3.443 -18.940 1.00 42.42 H new ATOM 0 HG2 PRO A 19 23.714 -1.590 -21.314 1.00 43.21 H new ATOM 0 HG3 PRO A 19 24.049 -3.309 -21.266 1.00 43.21 H new ATOM 0 HD2 PRO A 19 21.617 -2.350 -22.028 1.00 32.43 H new ATOM 0 HD3 PRO A 19 21.777 -3.888 -21.203 1.00 32.43 H new ATOM 308 N GLY A 20 21.236 0.253 -18.291 1.00 23.22 N ATOM 309 CA GLY A 20 21.228 1.690 -18.091 1.00 52.25 C ATOM 310 C GLY A 20 21.325 2.457 -19.395 1.00 75.15 C ATOM 311 O GLY A 20 22.075 3.427 -19.499 1.00 22.51 O ATOM 0 H GLY A 20 20.348 -0.211 -18.100 1.00 23.22 H new ATOM 0 HA2 GLY A 20 20.313 1.976 -17.572 1.00 52.25 H new ATOM 0 HA3 GLY A 20 22.061 1.969 -17.446 1.00 52.25 H new ATOM 315 N ALA A 21 20.564 2.021 -20.394 1.00 61.34 N ATOM 316 CA ALA A 21 20.567 2.673 -21.698 1.00 23.11 C ATOM 317 C ALA A 21 19.367 3.601 -21.850 1.00 41.32 C ATOM 318 O ALA A 21 19.517 4.822 -21.887 1.00 13.13 O ATOM 319 CB ALA A 21 20.577 1.633 -22.808 1.00 73.24 C ATOM 0 H ALA A 21 19.938 1.219 -20.325 1.00 61.34 H new ATOM 0 HA ALA A 21 21.472 3.277 -21.773 1.00 23.11 H new ATOM 0 HB1 ALA A 21 20.579 2.134 -23.776 1.00 73.24 H new ATOM 0 HB2 ALA A 21 21.469 1.013 -22.718 1.00 73.24 H new ATOM 0 HB3 ALA A 21 19.690 1.005 -22.726 1.00 73.24 H new ATOM 325 N GLU A 22 18.178 3.014 -21.939 1.00 71.12 N ATOM 326 CA GLU A 22 16.953 3.790 -22.089 1.00 54.12 C ATOM 327 C GLU A 22 16.041 3.606 -20.880 1.00 14.45 C ATOM 328 O GLU A 22 15.936 2.521 -20.308 1.00 64.11 O ATOM 329 CB GLU A 22 16.215 3.379 -23.365 1.00 71.30 C ATOM 330 CG GLU A 22 16.826 3.951 -24.633 1.00 12.41 C ATOM 331 CD GLU A 22 15.839 4.006 -25.783 1.00 30.30 C ATOM 332 OE1 GLU A 22 15.734 3.004 -26.521 1.00 73.13 O ATOM 333 OE2 GLU A 22 15.173 5.049 -25.945 1.00 14.21 O ATOM 0 H GLU A 22 18.037 2.004 -21.910 1.00 71.12 H new ATOM 0 HA GLU A 22 17.227 4.843 -22.159 1.00 54.12 H new ATOM 0 HB2 GLU A 22 16.206 2.291 -23.435 1.00 71.30 H new ATOM 0 HB3 GLU A 22 15.177 3.703 -23.294 1.00 71.30 H new ATOM 0 HG2 GLU A 22 17.199 4.955 -24.431 1.00 12.41 H new ATOM 0 HG3 GLU A 22 17.684 3.345 -24.924 1.00 12.41 H new ATOM 340 N PRO A 23 15.364 4.693 -20.479 1.00 1.13 N ATOM 341 CA PRO A 23 14.449 4.678 -19.334 1.00 10.14 C ATOM 342 C PRO A 23 13.184 3.873 -19.613 1.00 3.13 C ATOM 343 O PRO A 23 12.588 3.989 -20.683 1.00 10.51 O ATOM 344 CB PRO A 23 14.108 6.157 -19.133 1.00 22.35 C ATOM 345 CG PRO A 23 14.311 6.778 -20.472 1.00 35.45 C ATOM 346 CD PRO A 23 15.440 6.020 -21.113 1.00 31.11 C ATOM 0 HA PRO A 23 14.898 4.207 -18.460 1.00 10.14 H new ATOM 0 HB2 PRO A 23 13.081 6.283 -18.790 1.00 22.35 H new ATOM 0 HB3 PRO A 23 14.754 6.614 -18.383 1.00 22.35 H new ATOM 0 HG2 PRO A 23 13.405 6.712 -21.074 1.00 35.45 H new ATOM 0 HG3 PRO A 23 14.555 7.836 -20.378 1.00 35.45 H new ATOM 0 HD2 PRO A 23 15.318 5.956 -22.194 1.00 31.11 H new ATOM 0 HD3 PRO A 23 16.401 6.499 -20.928 1.00 31.11 H new ATOM 354 N GLN A 24 12.781 3.058 -18.643 1.00 63.04 N ATOM 355 CA GLN A 24 11.587 2.234 -18.786 1.00 71.23 C ATOM 356 C GLN A 24 10.554 2.921 -19.673 1.00 42.24 C ATOM 357 O GLN A 24 9.826 3.807 -19.225 1.00 2.43 O ATOM 358 CB GLN A 24 10.980 1.935 -17.414 1.00 43.52 C ATOM 359 CG GLN A 24 9.834 0.938 -17.460 1.00 10.14 C ATOM 360 CD GLN A 24 8.562 1.482 -16.839 1.00 23.23 C ATOM 361 OE1 GLN A 24 8.526 1.803 -15.651 1.00 1.34 O ATOM 362 NE2 GLN A 24 7.510 1.588 -17.641 1.00 72.23 N ATOM 0 H GLN A 24 13.264 2.951 -17.751 1.00 63.04 H new ATOM 0 HA GLN A 24 11.879 1.296 -19.259 1.00 71.23 H new ATOM 0 HB2 GLN A 24 11.760 1.549 -16.757 1.00 43.52 H new ATOM 0 HB3 GLN A 24 10.623 2.866 -16.973 1.00 43.52 H new ATOM 0 HG2 GLN A 24 9.639 0.662 -18.496 1.00 10.14 H new ATOM 0 HG3 GLN A 24 10.128 0.028 -16.938 1.00 10.14 H new ATOM 0 HE21 GLN A 24 7.585 1.310 -18.620 1.00 72.23 H new ATOM 0 HE22 GLN A 24 6.627 1.947 -17.279 1.00 72.23 H new TER 371 GLN A 24