USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 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+ 162:sc= -1.2 (180deg=-1.85!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= -0.0261 (180deg=-0.232) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) 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 -103:sc= -0.39 (180deg=-0.646) USER MOD Single : A 13 MET CE :methyl -148:sc= -0.0727 (180deg=-1.65!) USER MOD Single : A 24 GLN : amide:sc= -1.42 K(o=-1.4,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.027 0.294 -0.027 1.00 25.33 N ATOM 2 CA LYS A 1 1.688 0.303 -1.327 1.00 11.04 C ATOM 3 C LYS A 1 2.568 1.539 -1.481 1.00 1.21 C ATOM 4 O LYS A 1 3.646 1.476 -2.073 1.00 41.35 O ATOM 5 CB LYS A 1 0.649 0.260 -2.450 1.00 1.14 C ATOM 6 CG LYS A 1 -0.602 1.068 -2.152 1.00 32.00 C ATOM 7 CD LYS A 1 -0.921 2.037 -3.278 1.00 73.01 C ATOM 8 CE LYS A 1 -1.965 1.466 -4.226 1.00 31.04 C ATOM 9 NZ LYS A 1 -2.164 2.334 -5.420 1.00 31.55 N ATOM 0 H1 LYS A 1 0.221 -0.363 -0.052 1.00 25.33 H new ATOM 0 H2 LYS A 1 1.701 -0.013 0.703 1.00 25.33 H new ATOM 0 H3 LYS A 1 0.687 1.251 0.196 1.00 25.33 H new ATOM 0 HA LYS A 1 2.321 -0.582 -1.392 1.00 11.04 H new ATOM 0 HB2 LYS A 1 1.103 0.634 -3.368 1.00 1.14 H new ATOM 0 HB3 LYS A 1 0.367 -0.777 -2.633 1.00 1.14 H new ATOM 0 HG2 LYS A 1 -1.445 0.393 -2.002 1.00 32.00 H new ATOM 0 HG3 LYS A 1 -0.466 1.621 -1.222 1.00 32.00 H new ATOM 0 HD2 LYS A 1 -1.283 2.976 -2.860 1.00 73.01 H new ATOM 0 HD3 LYS A 1 -0.011 2.265 -3.832 1.00 73.01 H new ATOM 0 HE2 LYS A 1 -1.658 0.471 -4.548 1.00 31.04 H new ATOM 0 HE3 LYS A 1 -2.912 1.352 -3.698 1.00 31.04 H new ATOM 0 HZ1 LYS A 1 -2.883 1.911 -6.041 1.00 31.55 H new ATOM 0 HZ2 LYS A 1 -2.482 3.276 -5.115 1.00 31.55 H new ATOM 0 HZ3 LYS A 1 -1.267 2.422 -5.939 1.00 31.55 H new ATOM 23 N LEU A 2 2.103 2.662 -0.943 1.00 62.54 N ATOM 24 CA LEU A 2 2.849 3.913 -1.020 1.00 23.21 C ATOM 25 C LEU A 2 4.291 3.716 -0.562 1.00 50.03 C ATOM 26 O LEU A 2 4.557 3.536 0.625 1.00 0.43 O ATOM 27 CB LEU A 2 2.173 4.986 -0.165 1.00 72.02 C ATOM 28 CG LEU A 2 0.966 5.683 -0.794 1.00 73.31 C ATOM 29 CD1 LEU A 2 0.049 4.667 -1.457 1.00 74.21 C ATOM 30 CD2 LEU A 2 0.207 6.485 0.253 1.00 24.24 C ATOM 0 H LEU A 2 1.213 2.731 -0.449 1.00 62.54 H new ATOM 0 HA LEU A 2 2.859 4.238 -2.060 1.00 23.21 H new ATOM 0 HB2 LEU A 2 1.856 4.529 0.772 1.00 72.02 H new ATOM 0 HB3 LEU A 2 2.915 5.744 0.085 1.00 72.02 H new ATOM 0 HG LEU A 2 1.326 6.371 -1.559 1.00 73.31 H new ATOM 0 HD11 LEU A 2 -0.804 5.181 -1.899 1.00 74.21 H new ATOM 0 HD12 LEU A 2 0.597 4.137 -2.236 1.00 74.21 H new ATOM 0 HD13 LEU A 2 -0.303 3.954 -0.712 1.00 74.21 H new ATOM 0 HD21 LEU A 2 -0.649 6.974 -0.213 1.00 24.24 H new ATOM 0 HD22 LEU A 2 -0.141 5.817 1.041 1.00 24.24 H new ATOM 0 HD23 LEU A 2 0.867 7.239 0.682 1.00 24.24 H new ATOM 42 N GLY A 3 5.219 3.753 -1.514 1.00 1.42 N ATOM 43 CA GLY A 3 6.623 3.580 -1.188 1.00 74.23 C ATOM 44 C GLY A 3 7.208 2.322 -1.799 1.00 43.44 C ATOM 45 O GLY A 3 8.420 2.226 -1.997 1.00 74.52 O ATOM 0 H GLY A 3 5.024 3.900 -2.504 1.00 1.42 H new ATOM 0 HA2 GLY A 3 7.184 4.446 -1.539 1.00 74.23 H new ATOM 0 HA3 GLY A 3 6.740 3.543 -0.105 1.00 74.23 H new ATOM 49 N PHE A 4 6.347 1.355 -2.098 1.00 43.21 N ATOM 50 CA PHE A 4 6.787 0.096 -2.688 1.00 35.12 C ATOM 51 C PHE A 4 6.875 0.208 -4.207 1.00 2.40 C ATOM 52 O PHE A 4 7.854 -0.224 -4.817 1.00 14.13 O ATOM 53 CB PHE A 4 5.828 -1.033 -2.304 1.00 20.31 C ATOM 54 CG PHE A 4 5.043 -1.574 -3.465 1.00 13.44 C ATOM 55 CD1 PHE A 4 5.586 -2.540 -4.296 1.00 13.12 C ATOM 56 CD2 PHE A 4 3.761 -1.115 -3.725 1.00 4.52 C ATOM 57 CE1 PHE A 4 4.866 -3.040 -5.365 1.00 15.54 C ATOM 58 CE2 PHE A 4 3.036 -1.611 -4.792 1.00 4.33 C ATOM 59 CZ PHE A 4 3.590 -2.573 -5.613 1.00 75.43 C ATOM 0 H PHE A 4 5.341 1.419 -1.942 1.00 43.21 H new ATOM 0 HA PHE A 4 7.780 -0.131 -2.300 1.00 35.12 H new ATOM 0 HB2 PHE A 4 6.398 -1.845 -1.851 1.00 20.31 H new ATOM 0 HB3 PHE A 4 5.135 -0.668 -1.546 1.00 20.31 H new ATOM 0 HD1 PHE A 4 6.584 -2.907 -4.107 1.00 13.12 H new ATOM 0 HD2 PHE A 4 3.324 -0.361 -3.087 1.00 4.52 H new ATOM 0 HE1 PHE A 4 5.300 -3.794 -6.005 1.00 15.54 H new ATOM 0 HE2 PHE A 4 2.037 -1.247 -4.983 1.00 4.33 H new ATOM 0 HZ PHE A 4 3.026 -2.960 -6.449 1.00 75.43 H new ATOM 69 N PHE A 5 5.846 0.792 -4.812 1.00 71.21 N ATOM 70 CA PHE A 5 5.806 0.960 -6.260 1.00 53.30 C ATOM 71 C PHE A 5 6.609 2.185 -6.688 1.00 24.14 C ATOM 72 O PHE A 5 7.125 2.245 -7.804 1.00 52.21 O ATOM 73 CB PHE A 5 4.359 1.093 -6.739 1.00 53.23 C ATOM 74 CG PHE A 5 3.643 2.282 -6.164 1.00 4.01 C ATOM 75 CD1 PHE A 5 3.681 3.508 -6.808 1.00 0.23 C ATOM 76 CD2 PHE A 5 2.934 2.173 -4.979 1.00 12.33 C ATOM 77 CE1 PHE A 5 3.024 4.604 -6.281 1.00 54.22 C ATOM 78 CE2 PHE A 5 2.274 3.265 -4.448 1.00 1.53 C ATOM 79 CZ PHE A 5 2.320 4.483 -5.099 1.00 21.31 C ATOM 0 H PHE A 5 5.029 1.157 -4.322 1.00 71.21 H new ATOM 0 HA PHE A 5 6.253 0.077 -6.716 1.00 53.30 H new ATOM 0 HB2 PHE A 5 4.350 1.165 -7.827 1.00 53.23 H new ATOM 0 HB3 PHE A 5 3.813 0.188 -6.475 1.00 53.23 H new ATOM 0 HD1 PHE A 5 4.230 3.609 -7.732 1.00 0.23 H new ATOM 0 HD2 PHE A 5 2.897 1.224 -4.464 1.00 12.33 H new ATOM 0 HE1 PHE A 5 3.061 5.554 -6.793 1.00 54.22 H new ATOM 0 HE2 PHE A 5 1.723 3.166 -3.525 1.00 1.53 H new ATOM 0 HZ PHE A 5 1.807 5.338 -4.685 1.00 21.31 H new ATOM 89 N LYS A 6 6.711 3.160 -5.791 1.00 45.53 N ATOM 90 CA LYS A 6 7.452 4.384 -6.073 1.00 2.41 C ATOM 91 C LYS A 6 8.942 4.095 -6.228 1.00 11.44 C ATOM 92 O LYS A 6 9.620 4.706 -7.054 1.00 55.23 O ATOM 93 CB LYS A 6 7.233 5.406 -4.955 1.00 5.04 C ATOM 94 CG LYS A 6 5.831 5.988 -4.928 1.00 52.03 C ATOM 95 CD LYS A 6 5.481 6.660 -6.245 1.00 41.24 C ATOM 96 CE LYS A 6 4.367 7.681 -6.072 1.00 32.22 C ATOM 97 NZ LYS A 6 4.829 8.885 -5.327 1.00 74.11 N ATOM 0 H LYS A 6 6.290 3.126 -4.863 1.00 45.53 H new ATOM 0 HA LYS A 6 7.081 4.796 -7.011 1.00 2.41 H new ATOM 0 HB2 LYS A 6 7.439 4.932 -3.995 1.00 5.04 H new ATOM 0 HB3 LYS A 6 7.952 6.217 -5.070 1.00 5.04 H new ATOM 0 HG2 LYS A 6 5.111 5.196 -4.720 1.00 52.03 H new ATOM 0 HG3 LYS A 6 5.752 6.712 -4.117 1.00 52.03 H new ATOM 0 HD2 LYS A 6 6.366 7.151 -6.650 1.00 41.24 H new ATOM 0 HD3 LYS A 6 5.175 5.905 -6.969 1.00 41.24 H new ATOM 0 HE2 LYS A 6 3.994 7.981 -7.051 1.00 32.22 H new ATOM 0 HE3 LYS A 6 3.533 7.222 -5.540 1.00 32.22 H new ATOM 0 HZ1 LYS A 6 4.164 9.669 -5.487 1.00 74.11 H new ATOM 0 HZ2 LYS A 6 4.871 8.669 -4.310 1.00 74.11 H new ATOM 0 HZ3 LYS A 6 5.775 9.159 -5.662 1.00 74.11 H new ATOM 111 N ARG A 7 9.445 3.160 -5.428 1.00 52.33 N ATOM 112 CA ARG A 7 10.854 2.791 -5.477 1.00 62.42 C ATOM 113 C ARG A 7 11.112 1.775 -6.586 1.00 74.23 C ATOM 114 O ARG A 7 12.181 1.764 -7.195 1.00 3.52 O ATOM 115 CB ARG A 7 11.300 2.216 -4.131 1.00 53.13 C ATOM 116 CG ARG A 7 12.780 1.876 -4.074 1.00 41.22 C ATOM 117 CD ARG A 7 13.096 0.958 -2.904 1.00 1.22 C ATOM 118 NE ARG A 7 13.365 1.706 -1.678 1.00 54.14 N ATOM 119 CZ ARG A 7 14.532 2.280 -1.408 1.00 71.53 C ATOM 120 NH1 ARG A 7 15.533 2.191 -2.273 1.00 4.42 N ATOM 121 NH2 ARG A 7 14.699 2.943 -0.272 1.00 2.34 N ATOM 0 H ARG A 7 8.898 2.645 -4.739 1.00 52.33 H new ATOM 0 HA ARG A 7 11.432 3.691 -5.690 1.00 62.42 H new ATOM 0 HB2 ARG A 7 11.071 2.935 -3.345 1.00 53.13 H new ATOM 0 HB3 ARG A 7 10.721 1.317 -3.920 1.00 53.13 H new ATOM 0 HG2 ARG A 7 13.080 1.396 -5.006 1.00 41.22 H new ATOM 0 HG3 ARG A 7 13.362 2.793 -3.986 1.00 41.22 H new ATOM 0 HD2 ARG A 7 12.259 0.280 -2.739 1.00 1.22 H new ATOM 0 HD3 ARG A 7 13.961 0.342 -3.150 1.00 1.22 H new ATOM 0 HE ARG A 7 12.615 1.792 -0.992 1.00 54.14 H new ATOM 0 HH11 ARG A 7 15.408 1.681 -3.147 1.00 4.42 H new ATOM 0 HH12 ARG A 7 16.428 2.632 -2.064 1.00 4.42 H new ATOM 0 HH21 ARG A 7 13.931 3.013 0.396 1.00 2.34 H new ATOM 0 HH22 ARG A 7 15.596 3.383 -0.066 1.00 2.34 H new ATOM 135 N GLN A 8 10.124 0.923 -6.842 1.00 61.22 N ATOM 136 CA GLN A 8 10.245 -0.097 -7.877 1.00 30.51 C ATOM 137 C GLN A 8 10.025 0.503 -9.262 1.00 30.24 C ATOM 138 O GLN A 8 10.485 -0.041 -10.265 1.00 64.54 O ATOM 139 CB GLN A 8 9.240 -1.225 -7.631 1.00 44.42 C ATOM 140 CG GLN A 8 9.797 -2.609 -7.920 1.00 22.40 C ATOM 141 CD GLN A 8 8.954 -3.715 -7.315 1.00 44.13 C ATOM 142 OE1 GLN A 8 8.003 -4.194 -7.933 1.00 31.33 O ATOM 143 NE2 GLN A 8 9.300 -4.127 -6.101 1.00 41.51 N ATOM 0 H GLN A 8 9.232 0.919 -6.347 1.00 61.22 H new ATOM 0 HA GLN A 8 11.255 -0.504 -7.834 1.00 30.51 H new ATOM 0 HB2 GLN A 8 8.908 -1.185 -6.593 1.00 44.42 H new ATOM 0 HB3 GLN A 8 8.361 -1.059 -8.253 1.00 44.42 H new ATOM 0 HG2 GLN A 8 9.859 -2.753 -8.999 1.00 22.40 H new ATOM 0 HG3 GLN A 8 10.813 -2.677 -7.530 1.00 22.40 H new ATOM 0 HE21 GLN A 8 10.096 -3.701 -5.626 1.00 41.51 H new ATOM 0 HE22 GLN A 8 8.770 -4.869 -5.644 1.00 41.51 H new ATOM 152 N TYR A 9 9.319 1.627 -9.308 1.00 75.31 N ATOM 153 CA TYR A 9 9.035 2.300 -10.570 1.00 70.42 C ATOM 154 C TYR A 9 10.196 3.200 -10.981 1.00 23.25 C ATOM 155 O TYR A 9 10.487 3.358 -12.167 1.00 32.55 O ATOM 156 CB TYR A 9 7.752 3.124 -10.456 1.00 13.14 C ATOM 157 CG TYR A 9 6.490 2.302 -10.589 1.00 32.13 C ATOM 158 CD1 TYR A 9 6.497 0.937 -10.330 1.00 75.44 C ATOM 159 CD2 TYR A 9 5.291 2.890 -10.973 1.00 62.25 C ATOM 160 CE1 TYR A 9 5.346 0.181 -10.451 1.00 42.13 C ATOM 161 CE2 TYR A 9 4.136 2.142 -11.095 1.00 51.45 C ATOM 162 CZ TYR A 9 4.168 0.789 -10.834 1.00 24.44 C ATOM 163 OH TYR A 9 3.020 0.040 -10.955 1.00 50.44 O ATOM 0 H TYR A 9 8.933 2.091 -8.486 1.00 75.31 H new ATOM 0 HA TYR A 9 8.901 1.537 -11.337 1.00 70.42 H new ATOM 0 HB2 TYR A 9 7.743 3.635 -9.493 1.00 13.14 H new ATOM 0 HB3 TYR A 9 7.756 3.895 -11.226 1.00 13.14 H new ATOM 0 HD1 TYR A 9 7.417 0.458 -10.029 1.00 75.44 H new ATOM 0 HD2 TYR A 9 5.262 3.950 -11.180 1.00 62.25 H new ATOM 0 HE1 TYR A 9 5.369 -0.879 -10.247 1.00 42.13 H new ATOM 0 HE2 TYR A 9 3.212 2.615 -11.394 1.00 51.45 H new ATOM 0 HH TYR A 9 2.279 0.619 -11.232 1.00 50.44 H new ATOM 173 N LYS A 10 10.858 3.788 -9.990 1.00 44.43 N ATOM 174 CA LYS A 10 11.990 4.672 -10.245 1.00 10.02 C ATOM 175 C LYS A 10 13.254 3.868 -10.534 1.00 54.25 C ATOM 176 O LYS A 10 14.180 4.361 -11.178 1.00 5.25 O ATOM 177 CB LYS A 10 12.223 5.594 -9.046 1.00 41.31 C ATOM 178 CG LYS A 10 13.367 6.574 -9.245 1.00 71.44 C ATOM 179 CD LYS A 10 14.615 6.132 -8.500 1.00 64.25 C ATOM 180 CE LYS A 10 15.423 7.324 -8.011 1.00 25.20 C ATOM 181 NZ LYS A 10 16.565 6.905 -7.151 1.00 34.22 N ATOM 0 H LYS A 10 10.630 3.668 -9.003 1.00 44.43 H new ATOM 0 HA LYS A 10 11.757 5.277 -11.121 1.00 10.02 H new ATOM 0 HB2 LYS A 10 11.309 6.152 -8.844 1.00 41.31 H new ATOM 0 HB3 LYS A 10 12.426 4.986 -8.165 1.00 41.31 H new ATOM 0 HG2 LYS A 10 13.589 6.664 -10.308 1.00 71.44 H new ATOM 0 HG3 LYS A 10 13.065 7.562 -8.898 1.00 71.44 H new ATOM 0 HD2 LYS A 10 14.332 5.510 -7.651 1.00 64.25 H new ATOM 0 HD3 LYS A 10 15.232 5.517 -9.155 1.00 64.25 H new ATOM 0 HE2 LYS A 10 15.799 7.883 -8.867 1.00 25.20 H new ATOM 0 HE3 LYS A 10 14.774 7.997 -7.451 1.00 25.20 H new ATOM 0 HZ1 LYS A 10 17.091 7.746 -6.838 1.00 34.22 H new ATOM 0 HZ2 LYS A 10 16.205 6.393 -6.321 1.00 34.22 H new ATOM 0 HZ3 LYS A 10 17.198 6.283 -7.693 1.00 34.22 H new ATOM 195 N ASP A 11 13.283 2.629 -10.057 1.00 70.34 N ATOM 196 CA ASP A 11 14.432 1.756 -10.268 1.00 30.44 C ATOM 197 C ASP A 11 14.370 1.097 -11.642 1.00 75.31 C ATOM 198 O ASP A 11 15.400 0.804 -12.248 1.00 52.21 O ATOM 199 CB ASP A 11 14.492 0.685 -9.177 1.00 70.22 C ATOM 200 CG ASP A 11 15.883 0.105 -9.011 1.00 0.54 C ATOM 201 OD1 ASP A 11 16.515 -0.225 -10.036 1.00 21.51 O ATOM 202 OD2 ASP A 11 16.340 -0.016 -7.855 1.00 61.21 O ATOM 0 H ASP A 11 12.525 2.206 -9.522 1.00 70.34 H new ATOM 0 HA ASP A 11 15.334 2.366 -10.219 1.00 30.44 H new ATOM 0 HB2 ASP A 11 14.166 1.116 -8.230 1.00 70.22 H new ATOM 0 HB3 ASP A 11 13.794 -0.116 -9.420 1.00 70.22 H new ATOM 207 N MET A 12 13.154 0.865 -12.127 1.00 40.20 N ATOM 208 CA MET A 12 12.958 0.241 -13.430 1.00 72.32 C ATOM 209 C MET A 12 13.047 1.275 -14.548 1.00 4.13 C ATOM 210 O MET A 12 13.552 0.988 -15.633 1.00 31.33 O ATOM 211 CB MET A 12 11.602 -0.467 -13.482 1.00 2.44 C ATOM 212 CG MET A 12 10.419 0.475 -13.329 1.00 50.43 C ATOM 213 SD MET A 12 8.836 -0.386 -13.368 1.00 34.40 S ATOM 214 CE MET A 12 8.719 -0.802 -15.106 1.00 71.32 C ATOM 0 H MET A 12 12.291 1.100 -11.637 1.00 40.20 H new ATOM 0 HA MET A 12 13.750 -0.494 -13.575 1.00 72.32 H new ATOM 0 HB2 MET A 12 11.514 -0.997 -14.431 1.00 2.44 H new ATOM 0 HB3 MET A 12 11.563 -1.218 -12.693 1.00 2.44 H new ATOM 0 HG2 MET A 12 10.510 1.017 -12.388 1.00 50.43 H new ATOM 0 HG3 MET A 12 10.445 1.217 -14.127 1.00 50.43 H new ATOM 0 HE1 MET A 12 8.024 -0.121 -15.597 1.00 71.32 H new ATOM 0 HE2 MET A 12 9.702 -0.713 -15.568 1.00 71.32 H new ATOM 0 HE3 MET A 12 8.360 -1.826 -15.212 1.00 71.32 H new ATOM 224 N MET A 13 12.554 2.479 -14.275 1.00 23.31 N ATOM 225 CA MET A 13 12.580 3.556 -15.258 1.00 22.50 C ATOM 226 C MET A 13 14.005 4.049 -15.487 1.00 24.50 C ATOM 227 O MET A 13 14.249 4.894 -16.348 1.00 11.34 O ATOM 228 CB MET A 13 11.694 4.715 -14.799 1.00 4.40 C ATOM 229 CG MET A 13 12.303 5.537 -13.674 1.00 63.21 C ATOM 230 SD MET A 13 13.170 7.000 -14.273 1.00 40.01 S ATOM 231 CE MET A 13 13.274 7.970 -12.771 1.00 40.43 C ATOM 0 H MET A 13 12.132 2.733 -13.382 1.00 23.31 H new ATOM 0 HA MET A 13 12.195 3.165 -16.200 1.00 22.50 H new ATOM 0 HB2 MET A 13 11.495 5.368 -15.649 1.00 4.40 H new ATOM 0 HB3 MET A 13 10.733 4.319 -14.470 1.00 4.40 H new ATOM 0 HG2 MET A 13 11.515 5.843 -12.985 1.00 63.21 H new ATOM 0 HG3 MET A 13 12.997 4.914 -13.109 1.00 63.21 H new ATOM 0 HE1 MET A 13 13.235 9.031 -13.019 1.00 40.43 H new ATOM 0 HE2 MET A 13 12.438 7.719 -12.117 1.00 40.43 H new ATOM 0 HE3 MET A 13 14.212 7.751 -12.261 1.00 40.43 H new HETATM 241 N SEP A 14 14.943 3.515 -14.711 1.00 64.42 N HETATM 242 CA SEP A 14 16.344 3.904 -14.827 1.00 70.31 C HETATM 243 CB SEP A 14 17.038 3.801 -13.468 1.00 30.24 C HETATM 244 OG SEP A 14 18.155 4.670 -13.398 1.00 63.44 O HETATM 245 C SEP A 14 17.068 3.031 -15.848 1.00 33.53 C HETATM 246 O SEP A 14 17.876 3.520 -16.636 1.00 21.21 O HETATM 0 HB3 SEP A 14 16.331 4.048 -12.676 1.00 30.24 H new HETATM 0 HB2 SEP A 14 17.361 2.774 -13.298 1.00 30.24 H new HETATM 0 HA SEP A 14 16.381 4.938 -15.168 1.00 70.31 H new HETATM 0 H SEP A 14 14.566 3.228 -13.807 1.00 64.42 H new ATOM 251 N GLU A 15 16.770 1.735 -15.826 1.00 4.04 N ATOM 252 CA GLU A 15 17.393 0.793 -16.748 1.00 42.12 C ATOM 253 C GLU A 15 16.461 0.477 -17.914 1.00 63.14 C ATOM 254 O GLU A 15 16.903 0.327 -19.053 1.00 34.21 O ATOM 255 CB GLU A 15 17.770 -0.497 -16.017 1.00 73.45 C ATOM 256 CG GLU A 15 18.499 -0.263 -14.705 1.00 61.43 C ATOM 257 CD GLU A 15 19.054 -1.543 -14.110 1.00 45.23 C ATOM 258 OE1 GLU A 15 19.139 -2.550 -14.843 1.00 23.54 O ATOM 259 OE2 GLU A 15 19.405 -1.536 -12.911 1.00 53.54 O ATOM 0 H GLU A 15 16.102 1.314 -15.180 1.00 4.04 H new ATOM 0 HA GLU A 15 18.298 1.255 -17.143 1.00 42.12 H new ATOM 0 HB2 GLU A 15 16.865 -1.072 -15.822 1.00 73.45 H new ATOM 0 HB3 GLU A 15 18.399 -1.103 -16.669 1.00 73.45 H new ATOM 0 HG2 GLU A 15 19.315 0.441 -14.867 1.00 61.43 H new ATOM 0 HG3 GLU A 15 17.816 0.199 -13.992 1.00 61.43 H new ATOM 266 N GLY A 16 15.168 0.377 -17.621 1.00 22.41 N ATOM 267 CA GLY A 16 14.194 0.078 -18.654 1.00 50.22 C ATOM 268 C GLY A 16 14.520 -1.196 -19.408 1.00 31.13 C ATOM 269 O GLY A 16 14.041 -1.407 -20.521 1.00 44.33 O ATOM 0 H GLY A 16 14.778 0.498 -16.686 1.00 22.41 H new ATOM 0 HA2 GLY A 16 13.206 -0.014 -18.202 1.00 50.22 H new ATOM 0 HA3 GLY A 16 14.147 0.910 -19.356 1.00 50.22 H new ATOM 273 N GLY A 17 15.339 -2.049 -18.799 1.00 51.22 N ATOM 274 CA GLY A 17 15.716 -3.298 -19.435 1.00 52.54 C ATOM 275 C GLY A 17 17.214 -3.418 -19.634 1.00 53.23 C ATOM 276 O GLY A 17 17.879 -4.247 -19.013 1.00 44.33 O ATOM 0 H GLY A 17 15.748 -1.897 -17.877 1.00 51.22 H new ATOM 0 HA2 GLY A 17 15.365 -4.132 -18.827 1.00 52.54 H new ATOM 0 HA3 GLY A 17 15.217 -3.376 -20.401 1.00 52.54 H new ATOM 280 N PRO A 18 17.766 -2.576 -20.521 1.00 23.33 N ATOM 281 CA PRO A 18 19.201 -2.573 -20.821 1.00 61.42 C ATOM 282 C PRO A 18 20.036 -2.051 -19.657 1.00 62.31 C ATOM 283 O PRO A 18 19.512 -1.578 -18.649 1.00 11.32 O ATOM 284 CB PRO A 18 19.310 -1.631 -22.022 1.00 51.15 C ATOM 285 CG PRO A 18 18.128 -0.731 -21.906 1.00 61.23 C ATOM 286 CD PRO A 18 17.033 -1.562 -21.297 1.00 61.52 C ATOM 0 HA PRO A 18 19.579 -3.577 -21.013 1.00 61.42 H new ATOM 0 HB2 PRO A 18 20.242 -1.066 -21.999 1.00 51.15 H new ATOM 0 HB3 PRO A 18 19.296 -2.184 -22.961 1.00 51.15 H new ATOM 0 HG2 PRO A 18 18.355 0.133 -21.282 1.00 61.23 H new ATOM 0 HG3 PRO A 18 17.831 -0.349 -22.883 1.00 61.23 H new ATOM 0 HD2 PRO A 18 16.381 -0.963 -20.661 1.00 61.52 H new ATOM 0 HD3 PRO A 18 16.403 -2.018 -22.060 1.00 61.52 H new ATOM 294 N PRO A 19 21.367 -2.138 -19.797 1.00 3.00 N ATOM 295 CA PRO A 19 22.303 -1.678 -18.767 1.00 22.03 C ATOM 296 C PRO A 19 22.318 -0.159 -18.633 1.00 72.13 C ATOM 297 O PRO A 19 23.332 0.487 -18.893 1.00 22.25 O ATOM 298 CB PRO A 19 23.658 -2.184 -19.267 1.00 44.12 C ATOM 299 CG PRO A 19 23.496 -2.304 -20.743 1.00 63.22 C ATOM 300 CD PRO A 19 22.061 -2.691 -20.972 1.00 24.20 C ATOM 0 HA PRO A 19 22.033 -2.047 -17.778 1.00 22.03 H new ATOM 0 HB2 PRO A 19 24.459 -1.490 -19.012 1.00 44.12 H new ATOM 0 HB3 PRO A 19 23.913 -3.144 -18.817 1.00 44.12 H new ATOM 0 HG2 PRO A 19 23.730 -1.362 -21.239 1.00 63.22 H new ATOM 0 HG3 PRO A 19 24.173 -3.055 -21.150 1.00 63.22 H new ATOM 0 HD2 PRO A 19 21.675 -2.271 -21.901 1.00 24.20 H new ATOM 0 HD3 PRO A 19 21.942 -3.773 -21.037 1.00 24.20 H new ATOM 308 N GLY A 20 21.185 0.406 -18.226 1.00 71.24 N ATOM 309 CA GLY A 20 21.090 1.845 -18.065 1.00 74.14 C ATOM 310 C GLY A 20 21.123 2.580 -19.391 1.00 4.15 C ATOM 311 O GLY A 20 21.812 3.591 -19.530 1.00 33.50 O ATOM 0 H GLY A 20 20.332 -0.107 -18.005 1.00 71.24 H new ATOM 0 HA2 GLY A 20 20.166 2.089 -17.541 1.00 74.14 H new ATOM 0 HA3 GLY A 20 21.912 2.193 -17.440 1.00 74.14 H new ATOM 315 N ALA A 21 20.379 2.071 -20.367 1.00 23.00 N ATOM 316 CA ALA A 21 20.327 2.686 -21.687 1.00 53.23 C ATOM 317 C ALA A 21 19.069 3.534 -21.848 1.00 62.34 C ATOM 318 O ALA A 21 19.141 4.760 -21.915 1.00 44.24 O ATOM 319 CB ALA A 21 20.388 1.619 -22.770 1.00 23.32 C ATOM 0 H ALA A 21 19.804 1.234 -20.268 1.00 23.00 H new ATOM 0 HA ALA A 21 21.192 3.341 -21.789 1.00 53.23 H new ATOM 0 HB1 ALA A 21 20.348 2.093 -23.751 1.00 23.32 H new ATOM 0 HB2 ALA A 21 21.318 1.058 -22.676 1.00 23.32 H new ATOM 0 HB3 ALA A 21 19.542 0.941 -22.660 1.00 23.32 H new ATOM 325 N GLU A 22 17.918 2.871 -21.910 1.00 44.04 N ATOM 326 CA GLU A 22 16.645 3.565 -22.065 1.00 44.24 C ATOM 327 C GLU A 22 15.756 3.349 -20.845 1.00 13.14 C ATOM 328 O GLU A 22 15.726 2.272 -20.250 1.00 32.52 O ATOM 329 CB GLU A 22 15.926 3.082 -23.326 1.00 51.04 C ATOM 330 CG GLU A 22 15.887 4.116 -24.439 1.00 14.32 C ATOM 331 CD GLU A 22 14.490 4.652 -24.688 1.00 60.35 C ATOM 332 OE1 GLU A 22 13.595 3.844 -25.014 1.00 61.32 O ATOM 333 OE2 GLU A 22 14.292 5.878 -24.559 1.00 30.33 O ATOM 0 H GLU A 22 17.841 1.855 -21.855 1.00 44.04 H new ATOM 0 HA GLU A 22 16.851 4.631 -22.159 1.00 44.24 H new ATOM 0 HB2 GLU A 22 16.420 2.183 -23.694 1.00 51.04 H new ATOM 0 HB3 GLU A 22 14.905 2.801 -23.067 1.00 51.04 H new ATOM 0 HG2 GLU A 22 16.550 4.943 -24.185 1.00 14.32 H new ATOM 0 HG3 GLU A 22 16.270 3.671 -25.357 1.00 14.32 H new ATOM 340 N PRO A 23 15.013 4.398 -20.461 1.00 4.22 N ATOM 341 CA PRO A 23 14.109 4.349 -19.308 1.00 23.10 C ATOM 342 C PRO A 23 12.897 3.458 -19.560 1.00 2.55 C ATOM 343 O PRO A 23 12.287 3.514 -20.627 1.00 32.43 O ATOM 344 CB PRO A 23 13.675 5.807 -19.135 1.00 23.51 C ATOM 345 CG PRO A 23 13.828 6.410 -20.488 1.00 53.42 C ATOM 346 CD PRO A 23 14.999 5.713 -21.123 1.00 40.32 C ATOM 0 HA PRO A 23 14.594 3.927 -18.427 1.00 23.10 H new ATOM 0 HB2 PRO A 23 12.645 5.875 -18.785 1.00 23.51 H new ATOM 0 HB3 PRO A 23 14.295 6.320 -18.400 1.00 23.51 H new ATOM 0 HG2 PRO A 23 12.924 6.272 -21.081 1.00 53.42 H new ATOM 0 HG3 PRO A 23 14.004 7.484 -20.419 1.00 53.42 H new ATOM 0 HD2 PRO A 23 14.874 5.619 -22.202 1.00 40.32 H new ATOM 0 HD3 PRO A 23 15.929 6.257 -20.956 1.00 40.32 H new ATOM 354 N GLN A 24 12.555 2.640 -18.570 1.00 74.32 N ATOM 355 CA GLN A 24 11.415 1.738 -18.686 1.00 30.51 C ATOM 356 C GLN A 24 10.349 2.322 -19.607 1.00 1.23 C ATOM 357 O GLN A 24 9.659 1.591 -20.318 1.00 41.01 O ATOM 358 CB GLN A 24 10.817 1.458 -17.306 1.00 55.41 C ATOM 359 CG GLN A 24 9.844 2.528 -16.837 1.00 53.22 C ATOM 360 CD GLN A 24 8.413 2.236 -17.245 1.00 63.42 C ATOM 361 OE1 GLN A 24 8.160 1.381 -18.095 1.00 23.45 O ATOM 362 NE2 GLN A 24 7.468 2.946 -16.641 1.00 31.43 N ATOM 0 H GLN A 24 13.050 2.583 -17.680 1.00 74.32 H new ATOM 0 HA GLN A 24 11.768 0.802 -19.118 1.00 30.51 H new ATOM 0 HB2 GLN A 24 10.304 0.497 -17.330 1.00 55.41 H new ATOM 0 HB3 GLN A 24 11.625 1.370 -16.580 1.00 55.41 H new ATOM 0 HG2 GLN A 24 9.898 2.612 -15.752 1.00 53.22 H new ATOM 0 HG3 GLN A 24 10.145 3.492 -17.247 1.00 53.22 H new ATOM 0 HE21 GLN A 24 7.723 3.644 -15.943 1.00 31.43 H new ATOM 0 HE22 GLN A 24 6.487 2.793 -16.875 1.00 31.43 H new TER 371 GLN A 24