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+ 156:sc= -1.22 (180deg=-1.88!) 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= -0.0257 X(o=-0.026,f=-0.19) 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= -0.033 K(o=-0.033,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.368 -0.268 0.215 1.00 0.45 N ATOM 2 CA LYS A 1 2.003 -0.185 -1.095 1.00 32.34 C ATOM 3 C LYS A 1 2.814 1.100 -1.226 1.00 65.50 C ATOM 4 O LYS A 1 3.884 1.111 -1.837 1.00 71.51 O ATOM 5 CB LYS A 1 0.947 -0.250 -2.201 1.00 1.44 C ATOM 6 CG LYS A 1 -0.336 0.489 -1.861 1.00 3.32 C ATOM 7 CD LYS A 1 -0.727 1.462 -2.960 1.00 41.33 C ATOM 8 CE LYS A 1 -1.765 0.860 -3.895 1.00 22.44 C ATOM 9 NZ LYS A 1 -3.055 1.602 -3.843 1.00 62.23 N ATOM 0 H1 LYS A 1 0.535 -0.888 0.158 1.00 0.45 H new ATOM 0 H2 LYS A 1 2.043 -0.657 0.904 1.00 0.45 H new ATOM 0 H3 LYS A 1 1.072 0.682 0.518 1.00 0.45 H new ATOM 0 HA LYS A 1 2.680 -1.033 -1.198 1.00 32.34 H new ATOM 0 HB2 LYS A 1 1.366 0.168 -3.116 1.00 1.44 H new ATOM 0 HB3 LYS A 1 0.712 -1.294 -2.406 1.00 1.44 H new ATOM 0 HG2 LYS A 1 -1.141 -0.230 -1.707 1.00 3.32 H new ATOM 0 HG3 LYS A 1 -0.208 1.030 -0.923 1.00 3.32 H new ATOM 0 HD2 LYS A 1 -1.123 2.375 -2.515 1.00 41.33 H new ATOM 0 HD3 LYS A 1 0.158 1.743 -3.530 1.00 41.33 H new ATOM 0 HE2 LYS A 1 -1.382 0.868 -4.916 1.00 22.44 H new ATOM 0 HE3 LYS A 1 -1.935 -0.183 -3.626 1.00 22.44 H new ATOM 0 HZ1 LYS A 1 -3.736 1.161 -4.494 1.00 62.23 H new ATOM 0 HZ2 LYS A 1 -3.433 1.573 -2.875 1.00 62.23 H new ATOM 0 HZ3 LYS A 1 -2.898 2.591 -4.124 1.00 62.23 H new ATOM 23 N LEU A 2 2.301 2.180 -0.648 1.00 70.13 N ATOM 24 CA LEU A 2 2.979 3.470 -0.700 1.00 2.44 C ATOM 25 C LEU A 2 4.437 3.337 -0.271 1.00 61.22 C ATOM 26 O LEU A 2 4.733 3.137 0.906 1.00 30.00 O ATOM 27 CB LEU A 2 2.263 4.481 0.198 1.00 52.35 C ATOM 28 CG LEU A 2 1.009 5.130 -0.390 1.00 44.54 C ATOM 29 CD1 LEU A 2 0.137 4.087 -1.071 1.00 43.24 C ATOM 30 CD2 LEU A 2 0.227 5.857 0.693 1.00 12.35 C ATOM 0 H LEU A 2 1.418 2.188 -0.138 1.00 70.13 H new ATOM 0 HA LEU A 2 2.953 3.825 -1.730 1.00 2.44 H new ATOM 0 HB2 LEU A 2 1.988 3.981 1.127 1.00 52.35 H new ATOM 0 HB3 LEU A 2 2.969 5.270 0.458 1.00 52.35 H new ATOM 0 HG LEU A 2 1.318 5.860 -1.139 1.00 44.54 H new ATOM 0 HD11 LEU A 2 -0.750 4.568 -1.483 1.00 43.24 H new ATOM 0 HD12 LEU A 2 0.699 3.612 -1.875 1.00 43.24 H new ATOM 0 HD13 LEU A 2 -0.164 3.333 -0.344 1.00 43.24 H new ATOM 0 HD21 LEU A 2 -0.662 6.313 0.256 1.00 12.35 H new ATOM 0 HD22 LEU A 2 -0.071 5.148 1.465 1.00 12.35 H new ATOM 0 HD23 LEU A 2 0.852 6.633 1.135 1.00 12.35 H new ATOM 42 N GLY A 3 5.345 3.451 -1.236 1.00 20.30 N ATOM 43 CA GLY A 3 6.761 3.342 -0.938 1.00 62.04 C ATOM 44 C GLY A 3 7.401 2.135 -1.596 1.00 11.22 C ATOM 45 O GLY A 3 8.612 2.108 -1.815 1.00 60.14 O ATOM 0 H GLY A 3 5.125 3.617 -2.218 1.00 20.30 H new ATOM 0 HA2 GLY A 3 7.270 4.246 -1.272 1.00 62.04 H new ATOM 0 HA3 GLY A 3 6.898 3.279 0.141 1.00 62.04 H new ATOM 49 N PHE A 4 6.586 1.133 -1.910 1.00 3.23 N ATOM 50 CA PHE A 4 7.080 -0.084 -2.544 1.00 2.44 C ATOM 51 C PHE A 4 7.137 0.077 -4.060 1.00 15.31 C ATOM 52 O PHE A 4 8.125 -0.285 -4.698 1.00 5.23 O ATOM 53 CB PHE A 4 6.189 -1.272 -2.178 1.00 73.33 C ATOM 54 CG PHE A 4 5.413 -1.820 -3.342 1.00 65.23 C ATOM 55 CD1 PHE A 4 5.993 -2.732 -4.210 1.00 32.44 C ATOM 56 CD2 PHE A 4 4.105 -1.423 -3.569 1.00 24.51 C ATOM 57 CE1 PHE A 4 5.282 -3.237 -5.282 1.00 32.32 C ATOM 58 CE2 PHE A 4 3.389 -1.925 -4.639 1.00 63.43 C ATOM 59 CZ PHE A 4 3.978 -2.834 -5.496 1.00 62.43 C ATOM 0 H PHE A 4 5.581 1.140 -1.736 1.00 3.23 H new ATOM 0 HA PHE A 4 8.090 -0.270 -2.179 1.00 2.44 H new ATOM 0 HB2 PHE A 4 6.808 -2.065 -1.759 1.00 73.33 H new ATOM 0 HB3 PHE A 4 5.492 -0.966 -1.398 1.00 73.33 H new ATOM 0 HD1 PHE A 4 7.012 -3.051 -4.047 1.00 32.44 H new ATOM 0 HD2 PHE A 4 3.640 -0.713 -2.902 1.00 24.51 H new ATOM 0 HE1 PHE A 4 5.745 -3.946 -5.952 1.00 32.32 H new ATOM 0 HE2 PHE A 4 2.370 -1.607 -4.805 1.00 63.43 H new ATOM 0 HZ PHE A 4 3.420 -3.229 -6.332 1.00 62.43 H new ATOM 69 N PHE A 5 6.068 0.623 -4.631 1.00 74.41 N ATOM 70 CA PHE A 5 5.993 0.831 -6.073 1.00 25.55 C ATOM 71 C PHE A 5 6.724 2.108 -6.476 1.00 62.21 C ATOM 72 O PHE A 5 7.216 2.228 -7.599 1.00 32.25 O ATOM 73 CB PHE A 5 4.533 0.900 -6.525 1.00 4.43 C ATOM 74 CG PHE A 5 3.767 2.032 -5.902 1.00 54.14 C ATOM 75 CD1 PHE A 5 3.732 3.278 -6.507 1.00 53.14 C ATOM 76 CD2 PHE A 5 3.081 1.850 -4.712 1.00 42.10 C ATOM 77 CE1 PHE A 5 3.027 4.322 -5.938 1.00 32.43 C ATOM 78 CE2 PHE A 5 2.374 2.890 -4.138 1.00 23.31 C ATOM 79 CZ PHE A 5 2.348 4.127 -4.751 1.00 1.23 C ATOM 0 H PHE A 5 5.242 0.929 -4.117 1.00 74.41 H new ATOM 0 HA PHE A 5 6.477 -0.014 -6.563 1.00 25.55 H new ATOM 0 HB2 PHE A 5 4.501 1.003 -7.610 1.00 4.43 H new ATOM 0 HB3 PHE A 5 4.040 -0.041 -6.280 1.00 4.43 H new ATOM 0 HD1 PHE A 5 4.262 3.435 -7.435 1.00 53.14 H new ATOM 0 HD2 PHE A 5 3.099 0.885 -4.228 1.00 42.10 H new ATOM 0 HE1 PHE A 5 3.007 5.288 -6.420 1.00 32.43 H new ATOM 0 HE2 PHE A 5 1.842 2.735 -3.211 1.00 23.31 H new ATOM 0 HZ PHE A 5 1.797 4.941 -4.303 1.00 1.23 H new ATOM 89 N LYS A 6 6.791 3.061 -5.553 1.00 23.24 N ATOM 90 CA LYS A 6 7.462 4.330 -5.809 1.00 72.23 C ATOM 91 C LYS A 6 8.962 4.125 -5.995 1.00 31.13 C ATOM 92 O LYS A 6 9.593 4.795 -6.812 1.00 1.43 O ATOM 93 CB LYS A 6 7.208 5.306 -4.658 1.00 41.25 C ATOM 94 CG LYS A 6 5.778 5.813 -4.595 1.00 35.43 C ATOM 95 CD LYS A 6 5.373 6.504 -5.886 1.00 13.13 C ATOM 96 CE LYS A 6 4.213 7.463 -5.665 1.00 34.45 C ATOM 97 NZ LYS A 6 3.644 7.951 -6.951 1.00 75.11 N ATOM 0 H LYS A 6 6.388 2.979 -4.620 1.00 23.24 H new ATOM 0 HA LYS A 6 7.054 4.749 -6.729 1.00 72.23 H new ATOM 0 HB2 LYS A 6 7.452 4.815 -3.716 1.00 41.25 H new ATOM 0 HB3 LYS A 6 7.882 6.157 -4.759 1.00 41.25 H new ATOM 0 HG2 LYS A 6 5.104 4.979 -4.401 1.00 35.43 H new ATOM 0 HG3 LYS A 6 5.674 6.508 -3.761 1.00 35.43 H new ATOM 0 HD2 LYS A 6 6.225 7.050 -6.291 1.00 13.13 H new ATOM 0 HD3 LYS A 6 5.092 5.756 -6.628 1.00 13.13 H new ATOM 0 HE2 LYS A 6 3.434 6.964 -5.089 1.00 34.45 H new ATOM 0 HE3 LYS A 6 4.552 8.313 -5.072 1.00 34.45 H new ATOM 0 HZ1 LYS A 6 2.856 8.602 -6.757 1.00 75.11 H new ATOM 0 HZ2 LYS A 6 4.381 8.450 -7.490 1.00 75.11 H new ATOM 0 HZ3 LYS A 6 3.297 7.143 -7.506 1.00 75.11 H new ATOM 111 N ARG A 7 9.526 3.194 -5.232 1.00 71.34 N ATOM 112 CA ARG A 7 10.952 2.901 -5.313 1.00 72.24 C ATOM 113 C ARG A 7 11.244 1.933 -6.456 1.00 71.31 C ATOM 114 O ARG A 7 12.302 1.997 -7.081 1.00 23.24 O ATOM 115 CB ARG A 7 11.449 2.312 -3.992 1.00 70.40 C ATOM 116 CG ARG A 7 12.962 2.335 -3.846 1.00 33.13 C ATOM 117 CD ARG A 7 13.517 0.944 -3.581 1.00 2.32 C ATOM 118 NE ARG A 7 14.850 0.992 -2.986 1.00 20.44 N ATOM 119 CZ ARG A 7 15.956 1.237 -3.679 1.00 2.10 C ATOM 120 NH1 ARG A 7 15.889 1.457 -4.985 1.00 30.22 N ATOM 121 NH2 ARG A 7 17.133 1.264 -3.066 1.00 33.30 N ATOM 0 H ARG A 7 9.017 2.630 -4.551 1.00 71.34 H new ATOM 0 HA ARG A 7 11.479 3.835 -5.507 1.00 72.24 H new ATOM 0 HB2 ARG A 7 11.004 2.867 -3.166 1.00 70.40 H new ATOM 0 HB3 ARG A 7 11.100 1.283 -3.909 1.00 70.40 H new ATOM 0 HG2 ARG A 7 13.410 2.740 -4.753 1.00 33.13 H new ATOM 0 HG3 ARG A 7 13.240 3.001 -3.029 1.00 33.13 H new ATOM 0 HD2 ARG A 7 12.842 0.405 -2.916 1.00 2.32 H new ATOM 0 HD3 ARG A 7 13.557 0.385 -4.516 1.00 2.32 H new ATOM 0 HE ARG A 7 14.936 0.828 -1.983 1.00 20.44 H new ATOM 0 HH11 ARG A 7 14.986 1.438 -5.460 1.00 30.22 H new ATOM 0 HH12 ARG A 7 16.740 1.645 -5.515 1.00 30.22 H new ATOM 0 HH21 ARG A 7 17.189 1.096 -2.061 1.00 33.30 H new ATOM 0 HH22 ARG A 7 17.982 1.452 -3.600 1.00 33.30 H new ATOM 135 N GLN A 8 10.298 1.037 -6.723 1.00 4.34 N ATOM 136 CA GLN A 8 10.456 0.055 -7.789 1.00 55.51 C ATOM 137 C GLN A 8 10.182 0.683 -9.152 1.00 1.53 C ATOM 138 O GLN A 8 10.659 0.197 -10.177 1.00 53.05 O ATOM 139 CB GLN A 8 9.515 -1.130 -7.563 1.00 3.35 C ATOM 140 CG GLN A 8 10.140 -2.475 -7.897 1.00 2.51 C ATOM 141 CD GLN A 8 9.735 -3.564 -6.924 1.00 60.31 C ATOM 142 OE1 GLN A 8 9.857 -3.405 -5.709 1.00 52.32 O ATOM 143 NE2 GLN A 8 9.249 -4.681 -7.454 1.00 44.21 N ATOM 0 H GLN A 8 9.415 0.971 -6.216 1.00 4.34 H new ATOM 0 HA GLN A 8 11.487 -0.300 -7.772 1.00 55.51 H new ATOM 0 HB2 GLN A 8 9.195 -1.136 -6.521 1.00 3.35 H new ATOM 0 HB3 GLN A 8 8.620 -0.994 -8.170 1.00 3.35 H new ATOM 0 HG2 GLN A 8 9.847 -2.767 -8.906 1.00 2.51 H new ATOM 0 HG3 GLN A 8 11.226 -2.377 -7.896 1.00 2.51 H new ATOM 0 HE21 GLN A 8 9.165 -4.771 -8.467 1.00 44.21 H new ATOM 0 HE22 GLN A 8 8.960 -5.449 -6.848 1.00 44.21 H new ATOM 152 N TYR A 9 9.412 1.766 -9.155 1.00 30.32 N ATOM 153 CA TYR A 9 9.073 2.459 -10.392 1.00 34.20 C ATOM 154 C TYR A 9 10.178 3.431 -10.793 1.00 21.04 C ATOM 155 O TYR A 9 10.438 3.641 -11.978 1.00 30.33 O ATOM 156 CB TYR A 9 7.750 3.210 -10.234 1.00 12.42 C ATOM 157 CG TYR A 9 6.531 2.326 -10.370 1.00 10.10 C ATOM 158 CD1 TYR A 9 6.615 0.956 -10.155 1.00 63.22 C ATOM 159 CD2 TYR A 9 5.295 2.860 -10.714 1.00 45.23 C ATOM 160 CE1 TYR A 9 5.505 0.144 -10.279 1.00 74.32 C ATOM 161 CE2 TYR A 9 4.179 2.056 -10.839 1.00 3.01 C ATOM 162 CZ TYR A 9 4.289 0.698 -10.621 1.00 11.53 C ATOM 163 OH TYR A 9 3.180 -0.106 -10.745 1.00 74.23 O ATOM 0 H TYR A 9 9.011 2.183 -8.315 1.00 30.32 H new ATOM 0 HA TYR A 9 8.968 1.713 -11.179 1.00 34.20 H new ATOM 0 HB2 TYR A 9 7.731 3.693 -9.257 1.00 12.42 H new ATOM 0 HB3 TYR A 9 7.700 4.001 -10.982 1.00 12.42 H new ATOM 0 HD1 TYR A 9 7.565 0.518 -9.886 1.00 63.22 H new ATOM 0 HD2 TYR A 9 5.206 3.922 -10.887 1.00 45.23 H new ATOM 0 HE1 TYR A 9 5.589 -0.919 -10.109 1.00 74.32 H new ATOM 0 HE2 TYR A 9 3.226 2.488 -11.106 1.00 3.01 H new ATOM 0 HH TYR A 9 2.405 0.441 -10.990 1.00 74.23 H new ATOM 173 N LYS A 10 10.827 4.022 -9.795 1.00 40.12 N ATOM 174 CA LYS A 10 11.906 4.971 -10.040 1.00 45.22 C ATOM 175 C LYS A 10 13.186 4.247 -10.445 1.00 25.14 C ATOM 176 O LYS A 10 14.039 4.810 -11.131 1.00 61.04 O ATOM 177 CB LYS A 10 12.160 5.820 -8.792 1.00 65.51 C ATOM 178 CG LYS A 10 13.009 7.051 -9.056 1.00 51.42 C ATOM 179 CD LYS A 10 13.035 7.979 -7.853 1.00 52.00 C ATOM 180 CE LYS A 10 13.084 9.439 -8.276 1.00 51.20 C ATOM 181 NZ LYS A 10 13.578 10.318 -7.180 1.00 34.02 N ATOM 0 H LYS A 10 10.624 3.860 -8.809 1.00 40.12 H new ATOM 0 HA LYS A 10 11.604 5.623 -10.860 1.00 45.22 H new ATOM 0 HB2 LYS A 10 11.203 6.132 -8.374 1.00 65.51 H new ATOM 0 HB3 LYS A 10 12.652 5.205 -8.038 1.00 65.51 H new ATOM 0 HG2 LYS A 10 14.026 6.746 -9.304 1.00 51.42 H new ATOM 0 HG3 LYS A 10 12.617 7.586 -9.921 1.00 51.42 H new ATOM 0 HD2 LYS A 10 12.151 7.806 -7.240 1.00 52.00 H new ATOM 0 HD3 LYS A 10 13.902 7.749 -7.234 1.00 52.00 H new ATOM 0 HE2 LYS A 10 13.733 9.544 -9.146 1.00 51.20 H new ATOM 0 HE3 LYS A 10 12.089 9.763 -8.580 1.00 51.20 H new ATOM 0 HZ1 LYS A 10 13.597 11.305 -7.508 1.00 34.02 H new ATOM 0 HZ2 LYS A 10 12.945 10.238 -6.359 1.00 34.02 H new ATOM 0 HZ3 LYS A 10 14.538 10.026 -6.907 1.00 34.02 H new ATOM 195 N ASP A 11 13.314 2.996 -10.016 1.00 14.03 N ATOM 196 CA ASP A 11 14.489 2.194 -10.335 1.00 73.25 C ATOM 197 C ASP A 11 14.417 1.672 -11.767 1.00 45.53 C ATOM 198 O ASP A 11 15.427 1.615 -12.468 1.00 65.30 O ATOM 199 CB ASP A 11 14.615 1.023 -9.359 1.00 55.30 C ATOM 200 CG ASP A 11 15.752 0.089 -9.719 1.00 64.54 C ATOM 201 OD1 ASP A 11 16.813 0.585 -10.152 1.00 3.14 O ATOM 202 OD2 ASP A 11 15.582 -1.140 -9.570 1.00 53.20 O ATOM 0 H ASP A 11 12.618 2.515 -9.446 1.00 14.03 H new ATOM 0 HA ASP A 11 15.369 2.831 -10.242 1.00 73.25 H new ATOM 0 HB2 ASP A 11 14.771 1.409 -8.352 1.00 55.30 H new ATOM 0 HB3 ASP A 11 13.680 0.463 -9.345 1.00 55.30 H new ATOM 207 N MET A 12 13.218 1.293 -12.195 1.00 15.14 N ATOM 208 CA MET A 12 13.015 0.776 -13.543 1.00 41.52 C ATOM 209 C MET A 12 12.835 1.916 -14.541 1.00 3.43 C ATOM 210 O MET A 12 12.897 1.709 -15.752 1.00 70.31 O ATOM 211 CB MET A 12 11.796 -0.147 -13.581 1.00 52.20 C ATOM 212 CG MET A 12 10.471 0.592 -13.479 1.00 60.52 C ATOM 213 SD MET A 12 9.064 -0.525 -13.325 1.00 34.01 S ATOM 214 CE MET A 12 8.231 -0.238 -14.884 1.00 51.54 C ATOM 0 H MET A 12 12.371 1.334 -11.627 1.00 15.14 H new ATOM 0 HA MET A 12 13.901 0.207 -13.824 1.00 41.52 H new ATOM 0 HB2 MET A 12 11.813 -0.720 -14.508 1.00 52.20 H new ATOM 0 HB3 MET A 12 11.867 -0.863 -12.763 1.00 52.20 H new ATOM 0 HG2 MET A 12 10.497 1.259 -12.617 1.00 60.52 H new ATOM 0 HG3 MET A 12 10.339 1.217 -14.362 1.00 60.52 H new ATOM 0 HE1 MET A 12 7.337 -0.860 -14.939 1.00 51.54 H new ATOM 0 HE2 MET A 12 7.948 0.812 -14.957 1.00 51.54 H new ATOM 0 HE3 MET A 12 8.900 -0.491 -15.706 1.00 51.54 H new ATOM 224 N MET A 13 12.613 3.120 -14.023 1.00 54.12 N ATOM 225 CA MET A 13 12.425 4.293 -14.870 1.00 31.33 C ATOM 226 C MET A 13 13.744 4.722 -15.504 1.00 60.12 C ATOM 227 O MET A 13 13.758 5.369 -16.551 1.00 64.45 O ATOM 228 CB MET A 13 11.838 5.447 -14.056 1.00 14.14 C ATOM 229 CG MET A 13 12.538 6.775 -14.292 1.00 10.41 C ATOM 230 SD MET A 13 11.676 8.161 -13.525 1.00 50.23 S ATOM 231 CE MET A 13 13.045 9.036 -12.772 1.00 10.35 C ATOM 0 H MET A 13 12.559 3.309 -13.022 1.00 54.12 H new ATOM 0 HA MET A 13 11.729 4.028 -15.666 1.00 31.33 H new ATOM 0 HB2 MET A 13 10.782 5.554 -14.302 1.00 14.14 H new ATOM 0 HB3 MET A 13 11.895 5.199 -12.996 1.00 14.14 H new ATOM 0 HG2 MET A 13 13.553 6.721 -13.899 1.00 10.41 H new ATOM 0 HG3 MET A 13 12.621 6.952 -15.364 1.00 10.41 H new ATOM 0 HE1 MET A 13 12.672 9.921 -12.257 1.00 10.35 H new ATOM 0 HE2 MET A 13 13.544 8.383 -12.056 1.00 10.35 H new ATOM 0 HE3 MET A 13 13.753 9.337 -13.544 1.00 10.35 H new HETATM 241 N SEP A 14 14.850 4.358 -14.863 1.00 1.30 N HETATM 242 CA SEP A 14 16.174 4.710 -15.363 1.00 21.41 C HETATM 243 CB SEP A 14 17.108 5.050 -14.200 1.00 12.22 C HETATM 244 OG SEP A 14 16.668 6.211 -13.516 1.00 42.01 O HETATM 245 C SEP A 14 16.764 3.569 -16.186 1.00 61.14 C HETATM 246 O SEP A 14 17.558 3.795 -17.099 1.00 72.21 O HETATM 0 HB3 SEP A 14 17.152 4.210 -13.507 1.00 12.22 H new HETATM 0 HB2 SEP A 14 18.119 5.206 -14.575 1.00 12.22 H new HETATM 0 HA SEP A 14 16.072 5.585 -16.006 1.00 21.41 H new HETATM 0 H SEP A 14 14.665 4.365 -13.860 1.00 1.30 H new ATOM 251 N GLU A 15 16.370 2.343 -15.856 1.00 13.11 N ATOM 252 CA GLU A 15 16.860 1.167 -16.564 1.00 62.41 C ATOM 253 C GLU A 15 15.965 0.836 -17.755 1.00 43.22 C ATOM 254 O GLU A 15 16.445 0.429 -18.812 1.00 64.21 O ATOM 255 CB GLU A 15 16.931 -0.033 -15.617 1.00 62.32 C ATOM 256 CG GLU A 15 18.089 0.033 -14.636 1.00 3.41 C ATOM 257 CD GLU A 15 18.326 -1.283 -13.922 1.00 73.31 C ATOM 258 OE1 GLU A 15 18.488 -2.311 -14.613 1.00 21.11 O ATOM 259 OE2 GLU A 15 18.348 -1.286 -12.674 1.00 20.53 O ATOM 0 H GLU A 15 15.713 2.139 -15.103 1.00 13.11 H new ATOM 0 HA GLU A 15 17.861 1.389 -16.934 1.00 62.41 H new ATOM 0 HB2 GLU A 15 15.997 -0.101 -15.059 1.00 62.32 H new ATOM 0 HB3 GLU A 15 17.017 -0.946 -16.207 1.00 62.32 H new ATOM 0 HG2 GLU A 15 18.995 0.321 -15.169 1.00 3.41 H new ATOM 0 HG3 GLU A 15 17.892 0.811 -13.899 1.00 3.41 H new ATOM 266 N GLY A 16 14.660 1.015 -17.575 1.00 20.20 N ATOM 267 CA GLY A 16 13.718 0.731 -18.642 1.00 22.52 C ATOM 268 C GLY A 16 13.768 -0.717 -19.089 1.00 45.23 C ATOM 269 O GLY A 16 13.261 -1.062 -20.155 1.00 72.33 O ATOM 0 H GLY A 16 14.238 1.352 -16.709 1.00 20.20 H new ATOM 0 HA2 GLY A 16 12.709 0.969 -18.305 1.00 22.52 H new ATOM 0 HA3 GLY A 16 13.931 1.378 -19.493 1.00 22.52 H new ATOM 273 N GLY A 17 14.385 -1.566 -18.273 1.00 33.33 N ATOM 274 CA GLY A 17 14.490 -2.974 -18.609 1.00 32.13 C ATOM 275 C GLY A 17 15.928 -3.451 -18.666 1.00 14.24 C ATOM 276 O GLY A 17 16.357 -4.291 -17.875 1.00 61.53 O ATOM 0 H GLY A 17 14.814 -1.304 -17.385 1.00 33.33 H new ATOM 0 HA2 GLY A 17 13.944 -3.562 -17.871 1.00 32.13 H new ATOM 0 HA3 GLY A 17 14.013 -3.151 -19.573 1.00 32.13 H new ATOM 280 N PRO A 18 16.698 -2.909 -19.621 1.00 15.42 N ATOM 281 CA PRO A 18 18.107 -3.270 -19.801 1.00 53.35 C ATOM 282 C PRO A 18 18.986 -2.759 -18.665 1.00 43.24 C ATOM 283 O PRO A 18 18.540 -2.021 -17.787 1.00 5.33 O ATOM 284 CB PRO A 18 18.482 -2.585 -21.118 1.00 3.10 C ATOM 285 CG PRO A 18 17.534 -1.442 -21.234 1.00 43.42 C ATOM 286 CD PRO A 18 16.252 -1.901 -20.598 1.00 12.25 C ATOM 0 HA PRO A 18 18.254 -4.350 -19.809 1.00 53.35 H new ATOM 0 HB2 PRO A 18 19.516 -2.242 -21.105 1.00 3.10 H new ATOM 0 HB3 PRO A 18 18.383 -3.268 -21.962 1.00 3.10 H new ATOM 0 HG2 PRO A 18 17.925 -0.558 -20.730 1.00 43.42 H new ATOM 0 HG3 PRO A 18 17.376 -1.170 -22.278 1.00 43.42 H new ATOM 0 HD2 PRO A 18 15.726 -1.078 -20.114 1.00 12.25 H new ATOM 0 HD3 PRO A 18 15.569 -2.328 -21.333 1.00 12.25 H new ATOM 294 N PRO A 19 20.266 -3.159 -18.681 1.00 44.03 N ATOM 295 CA PRO A 19 21.236 -2.752 -17.659 1.00 74.34 C ATOM 296 C PRO A 19 21.594 -1.273 -17.757 1.00 24.53 C ATOM 297 O PRO A 19 22.730 -0.920 -18.071 1.00 51.42 O ATOM 298 CB PRO A 19 22.459 -3.621 -17.965 1.00 53.50 C ATOM 299 CG PRO A 19 22.340 -3.945 -19.414 1.00 61.41 C ATOM 300 CD PRO A 19 20.866 -4.039 -19.698 1.00 44.23 C ATOM 0 HA PRO A 19 20.845 -2.883 -16.650 1.00 74.34 H new ATOM 0 HB2 PRO A 19 23.386 -3.088 -17.753 1.00 53.50 H new ATOM 0 HB3 PRO A 19 22.465 -4.525 -17.356 1.00 53.50 H new ATOM 0 HG2 PRO A 19 22.807 -3.173 -20.026 1.00 61.41 H new ATOM 0 HG3 PRO A 19 22.843 -4.884 -19.647 1.00 61.41 H new ATOM 0 HD2 PRO A 19 20.629 -3.705 -20.708 1.00 44.23 H new ATOM 0 HD3 PRO A 19 20.504 -5.063 -19.608 1.00 44.23 H new ATOM 308 N GLY A 20 20.618 -0.413 -17.484 1.00 41.10 N ATOM 309 CA GLY A 20 20.852 1.018 -17.546 1.00 53.02 C ATOM 310 C GLY A 20 21.072 1.509 -18.964 1.00 33.55 C ATOM 311 O GLY A 20 21.957 2.326 -19.214 1.00 55.31 O ATOM 0 H GLY A 20 19.670 -0.681 -17.221 1.00 41.10 H new ATOM 0 HA2 GLY A 20 20.000 1.541 -17.112 1.00 53.02 H new ATOM 0 HA3 GLY A 20 21.723 1.267 -16.939 1.00 53.02 H new ATOM 315 N ALA A 21 20.266 1.007 -19.893 1.00 73.35 N ATOM 316 CA ALA A 21 20.377 1.399 -21.293 1.00 15.21 C ATOM 317 C ALA A 21 19.373 2.495 -21.637 1.00 24.02 C ATOM 318 O ALA A 21 19.756 3.613 -21.981 1.00 32.25 O ATOM 319 CB ALA A 21 20.174 0.192 -22.197 1.00 55.41 C ATOM 0 H ALA A 21 19.529 0.328 -19.702 1.00 73.35 H new ATOM 0 HA ALA A 21 21.379 1.796 -21.455 1.00 15.21 H new ATOM 0 HB1 ALA A 21 20.260 0.500 -23.239 1.00 55.41 H new ATOM 0 HB2 ALA A 21 20.933 -0.559 -21.977 1.00 55.41 H new ATOM 0 HB3 ALA A 21 19.184 -0.230 -22.023 1.00 55.41 H new ATOM 325 N GLU A 22 18.089 2.166 -21.542 1.00 72.13 N ATOM 326 CA GLU A 22 17.031 3.123 -21.845 1.00 44.25 C ATOM 327 C GLU A 22 16.250 3.487 -20.586 1.00 53.25 C ATOM 328 O GLU A 22 15.729 2.626 -19.878 1.00 22.44 O ATOM 329 CB GLU A 22 16.082 2.551 -22.901 1.00 5.42 C ATOM 330 CG GLU A 22 15.799 3.508 -24.047 1.00 12.24 C ATOM 331 CD GLU A 22 16.851 3.441 -25.136 1.00 50.44 C ATOM 332 OE1 GLU A 22 16.692 2.621 -26.064 1.00 74.15 O ATOM 333 OE2 GLU A 22 17.833 4.209 -25.062 1.00 22.35 O ATOM 0 H GLU A 22 17.756 1.245 -21.258 1.00 72.13 H new ATOM 0 HA GLU A 22 17.496 4.028 -22.237 1.00 44.25 H new ATOM 0 HB2 GLU A 22 16.510 1.633 -23.303 1.00 5.42 H new ATOM 0 HB3 GLU A 22 15.140 2.281 -22.423 1.00 5.42 H new ATOM 0 HG2 GLU A 22 14.823 3.278 -24.475 1.00 12.24 H new ATOM 0 HG3 GLU A 22 15.746 4.526 -23.661 1.00 12.24 H new ATOM 340 N PRO A 23 16.165 4.795 -20.300 1.00 62.14 N ATOM 341 CA PRO A 23 15.449 5.304 -19.127 1.00 24.13 C ATOM 342 C PRO A 23 13.939 5.133 -19.250 1.00 2.13 C ATOM 343 O PRO A 23 13.229 6.067 -19.620 1.00 74.15 O ATOM 344 CB PRO A 23 15.819 6.789 -19.102 1.00 64.00 C ATOM 345 CG PRO A 23 16.150 7.121 -20.516 1.00 71.43 C ATOM 346 CD PRO A 23 16.761 5.877 -21.101 1.00 45.50 C ATOM 0 HA PRO A 23 15.722 4.767 -18.218 1.00 24.13 H new ATOM 0 HB2 PRO A 23 14.992 7.397 -18.736 1.00 64.00 H new ATOM 0 HB3 PRO A 23 16.667 6.975 -18.443 1.00 64.00 H new ATOM 0 HG2 PRO A 23 15.257 7.414 -21.068 1.00 71.43 H new ATOM 0 HG3 PRO A 23 16.845 7.959 -20.568 1.00 71.43 H new ATOM 0 HD2 PRO A 23 16.522 5.772 -22.159 1.00 45.50 H new ATOM 0 HD3 PRO A 23 17.848 5.886 -21.019 1.00 45.50 H new ATOM 354 N GLN A 24 13.456 3.935 -18.936 1.00 2.33 N ATOM 355 CA GLN A 24 12.030 3.643 -19.012 1.00 14.52 C ATOM 356 C GLN A 24 11.528 3.037 -17.706 1.00 14.14 C ATOM 357 O GLN A 24 10.366 2.642 -17.598 1.00 62.33 O ATOM 358 CB GLN A 24 11.744 2.690 -20.173 1.00 52.14 C ATOM 359 CG GLN A 24 10.742 3.238 -21.177 1.00 60.53 C ATOM 360 CD GLN A 24 10.190 2.165 -22.095 1.00 71.40 C ATOM 361 OE1 GLN A 24 10.530 0.988 -21.969 1.00 20.04 O ATOM 362 NE2 GLN A 24 9.332 2.566 -23.026 1.00 64.33 N ATOM 0 H GLN A 24 14.031 3.152 -18.627 1.00 2.33 H new ATOM 0 HA GLN A 24 11.502 4.581 -19.183 1.00 14.52 H new ATOM 0 HB2 GLN A 24 12.678 2.468 -20.689 1.00 52.14 H new ATOM 0 HB3 GLN A 24 11.368 1.748 -19.775 1.00 52.14 H new ATOM 0 HG2 GLN A 24 9.919 3.712 -20.642 1.00 60.53 H new ATOM 0 HG3 GLN A 24 11.220 4.013 -21.776 1.00 60.53 H new ATOM 0 HE21 GLN A 24 9.078 3.551 -23.095 1.00 64.33 H new ATOM 0 HE22 GLN A 24 8.927 1.889 -23.672 1.00 64.33 H new TER 371 GLN A 24