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+ -178:sc= -4.12! (180deg=-4.28!) 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=-0.00878 X(o=-0.0088,f=-0.0014) 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=-0.079) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.300 0.291 0.135 1.00 52.31 N ATOM 2 CA LYS A 1 2.057 0.257 -1.111 1.00 3.15 C ATOM 3 C LYS A 1 2.894 1.522 -1.273 1.00 40.04 C ATOM 4 O LYS A 1 3.966 1.496 -1.879 1.00 63.31 O ATOM 5 CB LYS A 1 1.111 0.102 -2.303 1.00 71.20 C ATOM 6 CG LYS A 1 -0.359 0.159 -1.925 1.00 0.35 C ATOM 7 CD LYS A 1 -0.790 1.574 -1.577 1.00 54.33 C ATOM 8 CE LYS A 1 -2.300 1.736 -1.672 1.00 22.11 C ATOM 9 NZ LYS A 1 -2.700 2.510 -2.879 1.00 52.32 N ATOM 0 H1 LYS A 1 0.764 -0.594 0.240 1.00 52.31 H new ATOM 0 H2 LYS A 1 1.955 0.397 0.936 1.00 52.31 H new ATOM 0 H3 LYS A 1 0.640 1.095 0.119 1.00 52.31 H new ATOM 0 HA LYS A 1 2.729 -0.600 -1.076 1.00 3.15 H new ATOM 0 HB2 LYS A 1 1.322 0.888 -3.028 1.00 71.20 H new ATOM 0 HB3 LYS A 1 1.314 -0.849 -2.796 1.00 71.20 H new ATOM 0 HG2 LYS A 1 -0.963 -0.213 -2.752 1.00 0.35 H new ATOM 0 HG3 LYS A 1 -0.543 -0.498 -1.075 1.00 0.35 H new ATOM 0 HD2 LYS A 1 -0.460 1.818 -0.567 1.00 54.33 H new ATOM 0 HD3 LYS A 1 -0.304 2.280 -2.251 1.00 54.33 H new ATOM 0 HE2 LYS A 1 -2.770 0.753 -1.699 1.00 22.11 H new ATOM 0 HE3 LYS A 1 -2.668 2.241 -0.779 1.00 22.11 H new ATOM 0 HZ1 LYS A 1 -3.736 2.598 -2.907 1.00 52.32 H new ATOM 0 HZ2 LYS A 1 -2.273 3.457 -2.841 1.00 52.32 H new ATOM 0 HZ3 LYS A 1 -2.371 2.016 -3.733 1.00 52.32 H new ATOM 23 N LEU A 2 2.399 2.628 -0.729 1.00 34.45 N ATOM 24 CA LEU A 2 3.102 3.903 -0.812 1.00 53.11 C ATOM 25 C LEU A 2 4.553 3.755 -0.366 1.00 13.33 C ATOM 26 O LEU A 2 4.834 3.591 0.821 1.00 62.34 O ATOM 27 CB LEU A 2 2.396 4.954 0.047 1.00 23.00 C ATOM 28 CG LEU A 2 1.162 5.610 -0.573 1.00 60.42 C ATOM 29 CD1 LEU A 2 0.267 4.561 -1.216 1.00 41.51 C ATOM 30 CD2 LEU A 2 0.393 6.399 0.476 1.00 21.24 C ATOM 0 H LEU A 2 1.513 2.667 -0.225 1.00 34.45 H new ATOM 0 HA LEU A 2 3.093 4.228 -1.852 1.00 53.11 H new ATOM 0 HB2 LEU A 2 2.101 4.487 0.987 1.00 23.00 H new ATOM 0 HB3 LEU A 2 3.114 5.736 0.291 1.00 23.00 H new ATOM 0 HG LEU A 2 1.492 6.301 -1.348 1.00 60.42 H new ATOM 0 HD11 LEU A 2 -0.606 5.046 -1.652 1.00 41.51 H new ATOM 0 HD12 LEU A 2 0.821 4.040 -1.997 1.00 41.51 H new ATOM 0 HD13 LEU A 2 -0.055 3.845 -0.460 1.00 41.51 H new ATOM 0 HD21 LEU A 2 -0.482 6.859 0.016 1.00 21.24 H new ATOM 0 HD22 LEU A 2 0.074 5.729 1.274 1.00 21.24 H new ATOM 0 HD23 LEU A 2 1.036 7.176 0.890 1.00 21.24 H new ATOM 42 N GLY A 3 5.471 3.817 -1.325 1.00 42.42 N ATOM 43 CA GLY A 3 6.882 3.691 -1.011 1.00 23.14 C ATOM 44 C GLY A 3 7.503 2.449 -1.619 1.00 73.11 C ATOM 45 O GLY A 3 8.714 2.392 -1.832 1.00 70.04 O ATOM 0 H GLY A 3 5.263 3.952 -2.314 1.00 42.42 H new ATOM 0 HA2 GLY A 3 7.412 4.572 -1.373 1.00 23.14 H new ATOM 0 HA3 GLY A 3 7.009 3.664 0.071 1.00 23.14 H new ATOM 49 N PHE A 4 6.672 1.450 -1.898 1.00 53.10 N ATOM 50 CA PHE A 4 7.146 0.202 -2.483 1.00 62.51 C ATOM 51 C PHE A 4 7.203 0.301 -4.005 1.00 31.13 C ATOM 52 O PHE A 4 8.185 -0.102 -4.628 1.00 60.33 O ATOM 53 CB PHE A 4 6.237 -0.958 -2.070 1.00 42.10 C ATOM 54 CG PHE A 4 5.457 -1.544 -3.212 1.00 22.22 C ATOM 55 CD1 PHE A 4 6.025 -2.502 -4.036 1.00 73.33 C ATOM 56 CD2 PHE A 4 4.156 -1.137 -3.461 1.00 44.10 C ATOM 57 CE1 PHE A 4 5.310 -3.044 -5.088 1.00 34.23 C ATOM 58 CE2 PHE A 4 3.436 -1.675 -4.511 1.00 23.55 C ATOM 59 CZ PHE A 4 4.014 -2.629 -5.326 1.00 30.44 C ATOM 0 H PHE A 4 5.667 1.481 -1.728 1.00 53.10 H new ATOM 0 HA PHE A 4 8.153 0.016 -2.111 1.00 62.51 H new ATOM 0 HB2 PHE A 4 6.844 -1.741 -1.616 1.00 42.10 H new ATOM 0 HB3 PHE A 4 5.542 -0.610 -1.306 1.00 42.10 H new ATOM 0 HD1 PHE A 4 7.038 -2.829 -3.855 1.00 73.33 H new ATOM 0 HD2 PHE A 4 3.699 -0.391 -2.827 1.00 44.10 H new ATOM 0 HE1 PHE A 4 5.764 -3.791 -5.723 1.00 34.23 H new ATOM 0 HE2 PHE A 4 2.423 -1.350 -4.694 1.00 23.55 H new ATOM 0 HZ PHE A 4 3.454 -3.050 -6.148 1.00 30.44 H new ATOM 69 N PHE A 5 6.142 0.840 -4.596 1.00 42.24 N ATOM 70 CA PHE A 5 6.069 0.992 -6.045 1.00 24.41 C ATOM 71 C PHE A 5 6.820 2.240 -6.500 1.00 20.23 C ATOM 72 O PHE A 5 7.307 2.309 -7.628 1.00 41.13 O ATOM 73 CB PHE A 5 4.610 1.067 -6.498 1.00 71.13 C ATOM 74 CG PHE A 5 3.860 2.229 -5.913 1.00 53.23 C ATOM 75 CD1 PHE A 5 3.856 3.460 -6.550 1.00 60.33 C ATOM 76 CD2 PHE A 5 3.158 2.091 -4.727 1.00 13.12 C ATOM 77 CE1 PHE A 5 3.167 4.531 -6.014 1.00 21.14 C ATOM 78 CE2 PHE A 5 2.466 3.159 -4.185 1.00 65.35 C ATOM 79 CZ PHE A 5 2.470 4.380 -4.830 1.00 65.14 C ATOM 0 H PHE A 5 5.321 1.179 -4.094 1.00 42.24 H new ATOM 0 HA PHE A 5 6.539 0.121 -6.501 1.00 24.41 H new ATOM 0 HB2 PHE A 5 4.579 1.135 -7.585 1.00 71.13 H new ATOM 0 HB3 PHE A 5 4.104 0.142 -6.222 1.00 71.13 H new ATOM 0 HD1 PHE A 5 4.398 3.583 -7.476 1.00 60.33 H new ATOM 0 HD2 PHE A 5 3.151 1.138 -4.219 1.00 13.12 H new ATOM 0 HE1 PHE A 5 3.173 5.485 -6.520 1.00 21.14 H new ATOM 0 HE2 PHE A 5 1.924 3.038 -3.259 1.00 65.35 H new ATOM 0 HZ PHE A 5 1.930 5.215 -4.410 1.00 65.14 H new ATOM 89 N LYS A 6 6.909 3.225 -5.613 1.00 1.22 N ATOM 90 CA LYS A 6 7.600 4.472 -5.920 1.00 63.32 C ATOM 91 C LYS A 6 9.095 4.233 -6.110 1.00 73.43 C ATOM 92 O LYS A 6 9.728 4.853 -6.964 1.00 5.51 O ATOM 93 CB LYS A 6 7.374 5.493 -4.803 1.00 64.01 C ATOM 94 CG LYS A 6 6.866 6.835 -5.300 1.00 13.23 C ATOM 95 CD LYS A 6 5.500 6.707 -5.953 1.00 60.24 C ATOM 96 CE LYS A 6 5.037 8.031 -6.541 1.00 73.12 C ATOM 97 NZ LYS A 6 4.614 7.889 -7.962 1.00 43.41 N ATOM 0 H LYS A 6 6.511 3.184 -4.675 1.00 1.22 H new ATOM 0 HA LYS A 6 7.191 4.865 -6.851 1.00 63.32 H new ATOM 0 HB2 LYS A 6 6.659 5.085 -4.089 1.00 64.01 H new ATOM 0 HB3 LYS A 6 8.310 5.645 -4.266 1.00 64.01 H new ATOM 0 HG2 LYS A 6 6.808 7.534 -4.466 1.00 13.23 H new ATOM 0 HG3 LYS A 6 7.575 7.251 -6.016 1.00 13.23 H new ATOM 0 HD2 LYS A 6 5.541 5.953 -6.739 1.00 60.24 H new ATOM 0 HD3 LYS A 6 4.775 6.361 -5.217 1.00 60.24 H new ATOM 0 HE2 LYS A 6 4.206 8.419 -5.952 1.00 73.12 H new ATOM 0 HE3 LYS A 6 5.844 8.760 -6.473 1.00 73.12 H new ATOM 0 HZ1 LYS A 6 4.306 8.813 -8.326 1.00 43.41 H new ATOM 0 HZ2 LYS A 6 5.414 7.543 -8.529 1.00 43.41 H new ATOM 0 HZ3 LYS A 6 3.827 7.212 -8.024 1.00 43.41 H new ATOM 111 N ARG A 7 9.651 3.328 -5.311 1.00 1.51 N ATOM 112 CA ARG A 7 11.071 3.008 -5.392 1.00 30.41 C ATOM 113 C ARG A 7 11.337 1.992 -6.500 1.00 14.34 C ATOM 114 O ARG A 7 12.389 2.017 -7.137 1.00 52.23 O ATOM 115 CB ARG A 7 11.569 2.460 -4.053 1.00 60.22 C ATOM 116 CG ARG A 7 11.038 1.073 -3.727 1.00 42.41 C ATOM 117 CD ARG A 7 11.536 0.590 -2.374 1.00 3.20 C ATOM 118 NE ARG A 7 11.376 -0.853 -2.215 1.00 43.32 N ATOM 119 CZ ARG A 7 12.170 -1.748 -2.792 1.00 61.03 C ATOM 120 NH1 ARG A 7 13.174 -1.351 -3.562 1.00 0.53 N ATOM 121 NH2 ARG A 7 11.961 -3.044 -2.600 1.00 35.12 N ATOM 0 H ARG A 7 9.140 2.804 -4.601 1.00 1.51 H new ATOM 0 HA ARG A 7 11.612 3.925 -5.626 1.00 30.41 H new ATOM 0 HB2 ARG A 7 12.658 2.429 -4.065 1.00 60.22 H new ATOM 0 HB3 ARG A 7 11.279 3.147 -3.258 1.00 60.22 H new ATOM 0 HG2 ARG A 7 9.948 1.089 -3.730 1.00 42.41 H new ATOM 0 HG3 ARG A 7 11.348 0.372 -4.502 1.00 42.41 H new ATOM 0 HD2 ARG A 7 12.588 0.853 -2.260 1.00 3.20 H new ATOM 0 HD3 ARG A 7 10.991 1.105 -1.582 1.00 3.20 H new ATOM 0 HE ARG A 7 10.613 -1.192 -1.629 1.00 43.32 H new ATOM 0 HH11 ARG A 7 13.338 -0.356 -3.713 1.00 0.53 H new ATOM 0 HH12 ARG A 7 13.782 -2.041 -4.004 1.00 0.53 H new ATOM 0 HH21 ARG A 7 11.190 -3.354 -2.009 1.00 35.12 H new ATOM 0 HH22 ARG A 7 12.571 -3.730 -3.044 1.00 35.12 H new ATOM 135 N GLN A 8 10.376 1.101 -6.721 1.00 53.23 N ATOM 136 CA GLN A 8 10.507 0.077 -7.751 1.00 1.11 C ATOM 137 C GLN A 8 10.237 0.659 -9.135 1.00 30.43 C ATOM 138 O GLN A 8 10.694 0.122 -10.144 1.00 42.54 O ATOM 139 CB GLN A 8 9.546 -1.080 -7.474 1.00 72.25 C ATOM 140 CG GLN A 8 10.149 -2.449 -7.744 1.00 74.41 C ATOM 141 CD GLN A 8 11.087 -2.901 -6.642 1.00 70.25 C ATOM 142 OE1 GLN A 8 12.299 -2.697 -6.721 1.00 13.13 O ATOM 143 NE2 GLN A 8 10.531 -3.519 -5.607 1.00 72.42 N ATOM 0 H GLN A 8 9.499 1.067 -6.201 1.00 53.23 H new ATOM 0 HA GLN A 8 11.531 -0.297 -7.728 1.00 1.11 H new ATOM 0 HB2 GLN A 8 9.224 -1.033 -6.434 1.00 72.25 H new ATOM 0 HB3 GLN A 8 8.655 -0.957 -8.090 1.00 72.25 H new ATOM 0 HG2 GLN A 8 9.348 -3.179 -7.856 1.00 74.41 H new ATOM 0 HG3 GLN A 8 10.691 -2.423 -8.689 1.00 74.41 H new ATOM 0 HE21 GLN A 8 9.522 -3.667 -5.583 1.00 72.42 H new ATOM 0 HE22 GLN A 8 11.113 -3.846 -4.836 1.00 72.42 H new ATOM 152 N TYR A 9 9.492 1.757 -9.174 1.00 15.31 N ATOM 153 CA TYR A 9 9.158 2.410 -10.434 1.00 40.13 C ATOM 154 C TYR A 9 10.285 3.336 -10.883 1.00 75.11 C ATOM 155 O TYR A 9 10.552 3.475 -12.077 1.00 10.12 O ATOM 156 CB TYR A 9 7.857 3.202 -10.294 1.00 2.42 C ATOM 157 CG TYR A 9 6.614 2.346 -10.380 1.00 61.14 C ATOM 158 CD1 TYR A 9 6.667 0.982 -10.120 1.00 63.04 C ATOM 159 CD2 TYR A 9 5.387 2.900 -10.723 1.00 40.00 C ATOM 160 CE1 TYR A 9 5.534 0.195 -10.199 1.00 4.22 C ATOM 161 CE2 TYR A 9 4.249 2.121 -10.802 1.00 51.34 C ATOM 162 CZ TYR A 9 4.328 0.770 -10.540 1.00 34.53 C ATOM 163 OH TYR A 9 3.196 -0.010 -10.619 1.00 43.12 O ATOM 0 H TYR A 9 9.107 2.214 -8.347 1.00 15.31 H new ATOM 0 HA TYR A 9 9.024 1.636 -11.190 1.00 40.13 H new ATOM 0 HB2 TYR A 9 7.862 3.726 -9.338 1.00 2.42 H new ATOM 0 HB3 TYR A 9 7.819 3.962 -11.074 1.00 2.42 H new ATOM 0 HD1 TYR A 9 7.610 0.529 -9.852 1.00 63.04 H new ATOM 0 HD2 TYR A 9 5.322 3.958 -10.931 1.00 40.00 H new ATOM 0 HE1 TYR A 9 5.593 -0.864 -9.995 1.00 4.22 H new ATOM 0 HE2 TYR A 9 3.302 2.568 -11.068 1.00 51.34 H new ATOM 0 HH TYR A 9 2.431 0.549 -10.870 1.00 43.12 H new ATOM 173 N LYS A 10 10.943 3.967 -9.917 1.00 10.10 N ATOM 174 CA LYS A 10 12.043 4.879 -10.209 1.00 73.12 C ATOM 175 C LYS A 10 13.292 4.109 -10.626 1.00 33.12 C ATOM 176 O LYS A 10 14.127 4.620 -11.372 1.00 24.23 O ATOM 177 CB LYS A 10 12.350 5.748 -8.988 1.00 21.13 C ATOM 178 CG LYS A 10 13.105 7.023 -9.323 1.00 31.34 C ATOM 179 CD LYS A 10 12.513 8.226 -8.607 1.00 70.52 C ATOM 180 CE LYS A 10 13.329 9.483 -8.863 1.00 52.43 C ATOM 181 NZ LYS A 10 12.510 10.557 -9.493 1.00 25.41 N ATOM 0 H LYS A 10 10.734 3.864 -8.924 1.00 10.10 H new ATOM 0 HA LYS A 10 11.740 5.521 -11.037 1.00 73.12 H new ATOM 0 HB2 LYS A 10 11.414 6.009 -8.494 1.00 21.13 H new ATOM 0 HB3 LYS A 10 12.935 5.166 -8.276 1.00 21.13 H new ATOM 0 HG2 LYS A 10 14.152 6.911 -9.043 1.00 31.34 H new ATOM 0 HG3 LYS A 10 13.079 7.190 -10.400 1.00 31.34 H new ATOM 0 HD2 LYS A 10 11.488 8.382 -8.942 1.00 70.52 H new ATOM 0 HD3 LYS A 10 12.472 8.029 -7.536 1.00 70.52 H new ATOM 0 HE2 LYS A 10 13.742 9.846 -7.922 1.00 52.43 H new ATOM 0 HE3 LYS A 10 14.173 9.243 -9.510 1.00 52.43 H new ATOM 0 HZ1 LYS A 10 13.102 11.397 -9.651 1.00 25.41 H new ATOM 0 HZ2 LYS A 10 12.136 10.220 -10.403 1.00 25.41 H new ATOM 0 HZ3 LYS A 10 11.719 10.804 -8.865 1.00 25.41 H new ATOM 195 N ASP A 11 13.412 2.878 -10.141 1.00 35.02 N ATOM 196 CA ASP A 11 14.558 2.037 -10.465 1.00 74.52 C ATOM 197 C ASP A 11 14.477 1.540 -11.905 1.00 51.14 C ATOM 198 O ASP A 11 15.482 1.497 -12.614 1.00 51.14 O ATOM 199 CB ASP A 11 14.632 0.847 -9.506 1.00 51.42 C ATOM 200 CG ASP A 11 15.285 1.208 -8.187 1.00 25.24 C ATOM 201 OD1 ASP A 11 15.962 2.256 -8.126 1.00 22.11 O ATOM 202 OD2 ASP A 11 15.120 0.442 -7.214 1.00 55.32 O ATOM 0 H ASP A 11 12.730 2.440 -9.522 1.00 35.02 H new ATOM 0 HA ASP A 11 15.461 2.638 -10.357 1.00 74.52 H new ATOM 0 HB2 ASP A 11 13.626 0.471 -9.319 1.00 51.42 H new ATOM 0 HB3 ASP A 11 15.192 0.039 -9.977 1.00 51.42 H new ATOM 207 N MET A 12 13.275 1.165 -12.330 1.00 52.43 N ATOM 208 CA MET A 12 13.063 0.672 -13.686 1.00 65.13 C ATOM 209 C MET A 12 13.006 1.826 -14.682 1.00 44.01 C ATOM 210 O MET A 12 13.267 1.645 -15.871 1.00 52.22 O ATOM 211 CB MET A 12 11.772 -0.144 -13.759 1.00 74.43 C ATOM 212 CG MET A 12 11.935 -1.479 -14.468 1.00 64.11 C ATOM 213 SD MET A 12 10.369 -2.344 -14.691 1.00 22.24 S ATOM 214 CE MET A 12 10.945 -3.956 -15.219 1.00 13.10 C ATOM 0 H MET A 12 12.433 1.193 -11.755 1.00 52.43 H new ATOM 0 HA MET A 12 13.905 0.031 -13.948 1.00 65.13 H new ATOM 0 HB2 MET A 12 11.407 -0.322 -12.748 1.00 74.43 H new ATOM 0 HB3 MET A 12 11.011 0.441 -14.275 1.00 74.43 H new ATOM 0 HG2 MET A 12 12.396 -1.315 -15.442 1.00 64.11 H new ATOM 0 HG3 MET A 12 12.615 -2.109 -13.895 1.00 64.11 H new ATOM 0 HE1 MET A 12 10.090 -4.608 -15.397 1.00 13.10 H new ATOM 0 HE2 MET A 12 11.521 -3.853 -16.139 1.00 13.10 H new ATOM 0 HE3 MET A 12 11.575 -4.389 -14.443 1.00 13.10 H new ATOM 224 N MET A 13 12.664 3.011 -14.188 1.00 40.43 N ATOM 225 CA MET A 13 12.574 4.195 -15.036 1.00 30.22 C ATOM 226 C MET A 13 13.963 4.720 -15.386 1.00 32.40 C ATOM 227 O MET A 13 14.105 5.631 -16.201 1.00 12.32 O ATOM 228 CB MET A 13 11.764 5.288 -14.337 1.00 11.40 C ATOM 229 CG MET A 13 10.261 5.124 -14.491 1.00 73.41 C ATOM 230 SD MET A 13 9.327 6.273 -13.463 1.00 11.30 S ATOM 231 CE MET A 13 8.731 7.425 -14.698 1.00 52.04 C ATOM 0 H MET A 13 12.445 3.178 -13.206 1.00 40.43 H new ATOM 0 HA MET A 13 12.069 3.913 -15.960 1.00 30.22 H new ATOM 0 HB2 MET A 13 12.014 5.291 -13.276 1.00 11.40 H new ATOM 0 HB3 MET A 13 12.058 6.258 -14.737 1.00 11.40 H new ATOM 0 HG2 MET A 13 9.988 5.274 -15.536 1.00 73.41 H new ATOM 0 HG3 MET A 13 9.983 4.102 -14.232 1.00 73.41 H new ATOM 0 HE1 MET A 13 8.134 8.199 -14.216 1.00 52.04 H new ATOM 0 HE2 MET A 13 9.579 7.885 -15.206 1.00 52.04 H new ATOM 0 HE3 MET A 13 8.117 6.893 -15.425 1.00 52.04 H new HETATM 241 N SEP A 14 14.984 4.139 -14.765 1.00 22.52 N HETATM 242 CA SEP A 14 16.362 4.551 -15.008 1.00 75.12 C HETATM 243 CB SEP A 14 17.152 4.563 -13.698 1.00 73.31 C HETATM 244 OG SEP A 14 17.822 5.798 -13.518 1.00 65.03 O HETATM 245 C SEP A 14 17.037 3.624 -16.014 1.00 74.51 C HETATM 246 O SEP A 14 17.854 4.059 -16.824 1.00 0.40 O HETATM 0 HB3 SEP A 14 16.477 4.387 -12.861 1.00 73.31 H new HETATM 0 HB2 SEP A 14 17.877 3.749 -13.699 1.00 73.31 H new HETATM 0 HA SEP A 14 16.346 5.559 -15.423 1.00 75.12 H new HETATM 0 H SEP A 14 14.679 3.910 -13.819 1.00 22.52 H new ATOM 251 N GLU A 15 16.688 2.342 -15.955 1.00 53.10 N ATOM 252 CA GLU A 15 17.260 1.353 -16.860 1.00 64.41 C ATOM 253 C GLU A 15 16.314 1.066 -18.022 1.00 71.12 C ATOM 254 O GLU A 15 16.750 0.830 -19.148 1.00 54.43 O ATOM 255 CB GLU A 15 17.568 0.057 -16.106 1.00 75.15 C ATOM 256 CG GLU A 15 18.888 0.088 -15.355 1.00 13.10 C ATOM 257 CD GLU A 15 19.403 -1.299 -15.023 1.00 11.11 C ATOM 258 OE1 GLU A 15 18.580 -2.234 -14.938 1.00 54.24 O ATOM 259 OE2 GLU A 15 20.630 -1.449 -14.848 1.00 4.11 O ATOM 0 H GLU A 15 16.012 1.965 -15.290 1.00 53.10 H new ATOM 0 HA GLU A 15 18.188 1.760 -17.262 1.00 64.41 H new ATOM 0 HB2 GLU A 15 16.762 -0.142 -15.399 1.00 75.15 H new ATOM 0 HB3 GLU A 15 17.582 -0.771 -16.815 1.00 75.15 H new ATOM 0 HG2 GLU A 15 19.631 0.613 -15.955 1.00 13.10 H new ATOM 0 HG3 GLU A 15 18.764 0.656 -14.433 1.00 13.10 H new ATOM 266 N GLY A 16 15.015 1.087 -17.739 1.00 51.31 N ATOM 267 CA GLY A 16 14.027 0.828 -18.770 1.00 34.44 C ATOM 268 C GLY A 16 14.087 -0.596 -19.285 1.00 65.55 C ATOM 269 O GLY A 16 13.478 -0.922 -20.304 1.00 4.14 O ATOM 0 H GLY A 16 14.629 1.279 -16.814 1.00 51.31 H new ATOM 0 HA2 GLY A 16 13.031 1.026 -18.373 1.00 34.44 H new ATOM 0 HA3 GLY A 16 14.182 1.518 -19.599 1.00 34.44 H new ATOM 273 N GLY A 17 14.827 -1.448 -18.581 1.00 72.44 N ATOM 274 CA GLY A 17 14.953 -2.835 -18.991 1.00 31.02 C ATOM 275 C GLY A 17 16.397 -3.253 -19.184 1.00 70.32 C ATOM 276 O GLY A 17 16.910 -4.131 -18.489 1.00 51.33 O ATOM 0 H GLY A 17 15.341 -1.203 -17.735 1.00 72.44 H new ATOM 0 HA2 GLY A 17 14.489 -3.476 -18.241 1.00 31.02 H new ATOM 0 HA3 GLY A 17 14.406 -2.987 -19.922 1.00 31.02 H new ATOM 280 N PRO A 18 17.077 -2.618 -20.150 1.00 51.21 N ATOM 281 CA PRO A 18 18.480 -2.913 -20.456 1.00 73.44 C ATOM 282 C PRO A 18 19.424 -2.451 -19.352 1.00 31.01 C ATOM 283 O PRO A 18 19.025 -1.776 -18.403 1.00 14.01 O ATOM 284 CB PRO A 18 18.735 -2.125 -21.743 1.00 64.13 C ATOM 285 CG PRO A 18 17.746 -1.012 -21.709 1.00 33.11 C ATOM 286 CD PRO A 18 16.529 -1.561 -21.017 1.00 73.53 C ATOM 0 HA PRO A 18 18.660 -3.984 -20.553 1.00 73.44 H new ATOM 0 HB2 PRO A 18 19.756 -1.746 -21.779 1.00 64.13 H new ATOM 0 HB3 PRO A 18 18.596 -2.751 -22.624 1.00 64.13 H new ATOM 0 HG2 PRO A 18 18.145 -0.151 -21.172 1.00 33.11 H new ATOM 0 HG3 PRO A 18 17.503 -0.675 -22.717 1.00 33.11 H new ATOM 0 HD2 PRO A 18 16.015 -0.793 -20.439 1.00 73.53 H new ATOM 0 HD3 PRO A 18 15.807 -1.960 -21.730 1.00 73.53 H new ATOM 294 N PRO A 19 20.707 -2.821 -19.476 1.00 62.10 N ATOM 295 CA PRO A 19 21.735 -2.454 -18.497 1.00 41.05 C ATOM 296 C PRO A 19 22.060 -0.964 -18.529 1.00 33.42 C ATOM 297 O PRO A 19 23.181 -0.570 -18.846 1.00 21.03 O ATOM 298 CB PRO A 19 22.951 -3.275 -18.935 1.00 35.43 C ATOM 299 CG PRO A 19 22.741 -3.517 -20.390 1.00 0.22 C ATOM 300 CD PRO A 19 21.254 -3.626 -20.581 1.00 54.05 C ATOM 0 HA PRO A 19 21.414 -2.654 -17.475 1.00 41.05 H new ATOM 0 HB2 PRO A 19 23.880 -2.734 -18.754 1.00 35.43 H new ATOM 0 HB3 PRO A 19 23.015 -4.213 -18.383 1.00 35.43 H new ATOM 0 HG2 PRO A 19 23.152 -2.701 -20.985 1.00 0.22 H new ATOM 0 HG3 PRO A 19 23.244 -4.430 -20.710 1.00 0.22 H new ATOM 0 HD2 PRO A 19 20.944 -3.239 -21.552 1.00 54.05 H new ATOM 0 HD3 PRO A 19 20.917 -4.661 -20.529 1.00 54.05 H new ATOM 308 N GLY A 20 21.070 -0.140 -18.197 1.00 61.53 N ATOM 309 CA GLY A 20 21.271 1.297 -18.194 1.00 21.22 C ATOM 310 C GLY A 20 21.390 1.869 -19.592 1.00 62.04 C ATOM 311 O GLY A 20 22.224 2.738 -19.846 1.00 31.12 O ATOM 0 H GLY A 20 20.133 -0.442 -17.930 1.00 61.53 H new ATOM 0 HA2 GLY A 20 20.439 1.776 -17.679 1.00 21.22 H new ATOM 0 HA3 GLY A 20 22.173 1.533 -17.630 1.00 21.22 H new ATOM 315 N ALA A 21 20.555 1.380 -20.503 1.00 63.43 N ATOM 316 CA ALA A 21 20.571 1.848 -21.883 1.00 54.15 C ATOM 317 C ALA A 21 19.516 2.926 -22.109 1.00 13.00 C ATOM 318 O ALA A 21 19.843 4.075 -22.405 1.00 61.53 O ATOM 319 CB ALA A 21 20.351 0.684 -22.838 1.00 41.14 C ATOM 0 H ALA A 21 19.859 0.660 -20.310 1.00 63.43 H new ATOM 0 HA ALA A 21 21.549 2.286 -22.081 1.00 54.15 H new ATOM 0 HB1 ALA A 21 20.365 1.048 -23.865 1.00 41.14 H new ATOM 0 HB2 ALA A 21 21.143 -0.052 -22.703 1.00 41.14 H new ATOM 0 HB3 ALA A 21 19.386 0.221 -22.631 1.00 41.14 H new ATOM 325 N GLU A 22 18.249 2.547 -21.967 1.00 43.22 N ATOM 326 CA GLU A 22 17.147 3.483 -22.157 1.00 61.34 C ATOM 327 C GLU A 22 16.427 3.750 -20.839 1.00 10.41 C ATOM 328 O GLU A 22 15.747 2.885 -20.287 1.00 50.00 O ATOM 329 CB GLU A 22 16.158 2.937 -23.190 1.00 21.14 C ATOM 330 CG GLU A 22 15.697 3.975 -24.199 1.00 21.20 C ATOM 331 CD GLU A 22 14.234 4.339 -24.034 1.00 44.33 C ATOM 332 OE1 GLU A 22 13.883 4.929 -22.991 1.00 42.45 O ATOM 333 OE2 GLU A 22 13.441 4.034 -24.949 1.00 40.24 O ATOM 0 H GLU A 22 17.961 1.600 -21.721 1.00 43.22 H new ATOM 0 HA GLU A 22 17.561 4.423 -22.522 1.00 61.34 H new ATOM 0 HB2 GLU A 22 16.623 2.107 -23.722 1.00 21.14 H new ATOM 0 HB3 GLU A 22 15.288 2.536 -22.671 1.00 21.14 H new ATOM 0 HG2 GLU A 22 16.305 4.873 -24.094 1.00 21.20 H new ATOM 0 HG3 GLU A 22 15.862 3.595 -25.207 1.00 21.20 H new ATOM 340 N PRO A 23 16.579 4.978 -20.321 1.00 5.13 N ATOM 341 CA PRO A 23 15.952 5.389 -19.061 1.00 40.22 C ATOM 342 C PRO A 23 14.438 5.523 -19.184 1.00 60.43 C ATOM 343 O PRO A 23 13.938 6.452 -19.817 1.00 12.11 O ATOM 344 CB PRO A 23 16.588 6.752 -18.777 1.00 14.43 C ATOM 345 CG PRO A 23 16.994 7.267 -20.114 1.00 50.43 C ATOM 346 CD PRO A 23 17.376 6.060 -20.925 1.00 33.44 C ATOM 0 HA PRO A 23 16.109 4.657 -18.269 1.00 40.22 H new ATOM 0 HB2 PRO A 23 15.881 7.425 -18.292 1.00 14.43 H new ATOM 0 HB3 PRO A 23 17.446 6.657 -18.112 1.00 14.43 H new ATOM 0 HG2 PRO A 23 16.177 7.812 -20.587 1.00 50.43 H new ATOM 0 HG3 PRO A 23 17.831 7.960 -20.027 1.00 50.43 H new ATOM 0 HD2 PRO A 23 17.138 6.193 -21.980 1.00 33.44 H new ATOM 0 HD3 PRO A 23 18.445 5.855 -20.862 1.00 33.44 H new ATOM 354 N GLN A 24 13.715 4.588 -18.575 1.00 52.44 N ATOM 355 CA GLN A 24 12.257 4.603 -18.618 1.00 24.21 C ATOM 356 C GLN A 24 11.693 5.590 -17.602 1.00 10.50 C ATOM 357 O GLN A 24 10.903 6.470 -17.948 1.00 22.11 O ATOM 358 CB GLN A 24 11.704 3.203 -18.347 1.00 64.42 C ATOM 359 CG GLN A 24 10.229 3.191 -17.981 1.00 1.51 C ATOM 360 CD GLN A 24 9.515 1.947 -18.471 1.00 44.00 C ATOM 361 OE1 GLN A 24 9.497 1.659 -19.668 1.00 22.30 O ATOM 362 NE2 GLN A 24 8.922 1.201 -17.546 1.00 43.30 N ATOM 0 H GLN A 24 14.114 3.812 -18.047 1.00 52.44 H new ATOM 0 HA GLN A 24 11.951 4.921 -19.615 1.00 24.21 H new ATOM 0 HB2 GLN A 24 11.855 2.584 -19.232 1.00 64.42 H new ATOM 0 HB3 GLN A 24 12.274 2.747 -17.538 1.00 64.42 H new ATOM 0 HG2 GLN A 24 10.127 3.261 -16.898 1.00 1.51 H new ATOM 0 HG3 GLN A 24 9.747 4.072 -18.404 1.00 1.51 H new ATOM 0 HE21 GLN A 24 8.962 1.478 -16.565 1.00 43.30 H new ATOM 0 HE22 GLN A 24 8.426 0.352 -17.817 1.00 43.30 H new TER 371 GLN A 24