USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 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= -1.42 (180deg=-1.81!) 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 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 158:sc= -0.0176 (180deg=-0.197) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 172:sc= 0 (180deg=-0.0358) USER MOD Single : A 24 GLN : amide:sc= -0.844 X(o=-0.84,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.872 0.544 0.026 1.00 64.14 N ATOM 2 CA LYS A 1 1.641 0.489 -1.212 1.00 54.35 C ATOM 3 C LYS A 1 2.523 1.725 -1.360 1.00 60.33 C ATOM 4 O LYS A 1 3.595 1.666 -1.964 1.00 23.34 O ATOM 5 CB LYS A 1 0.701 0.374 -2.415 1.00 21.30 C ATOM 6 CG LYS A 1 -0.544 1.236 -2.299 1.00 42.03 C ATOM 7 CD LYS A 1 -0.703 2.150 -3.503 1.00 31.21 C ATOM 8 CE LYS A 1 -2.054 1.957 -4.174 1.00 71.44 C ATOM 9 NZ LYS A 1 -2.384 3.083 -5.091 1.00 61.12 N ATOM 0 H1 LYS A 1 0.075 -0.122 -0.030 1.00 64.14 H new ATOM 0 H2 LYS A 1 1.484 0.286 0.826 1.00 64.14 H new ATOM 0 H3 LYS A 1 0.508 1.508 0.166 1.00 64.14 H new ATOM 0 HA LYS A 1 2.283 -0.391 -1.173 1.00 54.35 H new ATOM 0 HB2 LYS A 1 1.244 0.654 -3.318 1.00 21.30 H new ATOM 0 HB3 LYS A 1 0.402 -0.667 -2.533 1.00 21.30 H new ATOM 0 HG2 LYS A 1 -1.423 0.597 -2.207 1.00 42.03 H new ATOM 0 HG3 LYS A 1 -0.489 1.836 -1.390 1.00 42.03 H new ATOM 0 HD2 LYS A 1 -0.596 3.188 -3.190 1.00 31.21 H new ATOM 0 HD3 LYS A 1 0.093 1.950 -4.221 1.00 31.21 H new ATOM 0 HE2 LYS A 1 -2.051 1.022 -4.734 1.00 71.44 H new ATOM 0 HE3 LYS A 1 -2.829 1.870 -3.412 1.00 71.44 H new ATOM 0 HZ1 LYS A 1 -3.312 2.914 -5.529 1.00 61.12 H new ATOM 0 HZ2 LYS A 1 -2.412 3.972 -4.553 1.00 61.12 H new ATOM 0 HZ3 LYS A 1 -1.659 3.150 -5.833 1.00 61.12 H new ATOM 23 N LEU A 2 2.067 2.842 -0.805 1.00 75.21 N ATOM 24 CA LEU A 2 2.816 4.092 -0.874 1.00 34.22 C ATOM 25 C LEU A 2 4.258 3.888 -0.421 1.00 32.11 C ATOM 26 O LEU A 2 4.526 3.703 0.765 1.00 5.24 O ATOM 27 CB LEU A 2 2.144 5.160 -0.009 1.00 53.03 C ATOM 28 CG LEU A 2 0.934 5.861 -0.628 1.00 73.21 C ATOM 29 CD1 LEU A 2 0.014 4.849 -1.294 1.00 12.21 C ATOM 30 CD2 LEU A 2 0.180 6.656 0.428 1.00 31.42 C ATOM 0 H LEU A 2 1.182 2.908 -0.302 1.00 75.21 H new ATOM 0 HA LEU A 2 2.824 4.426 -1.912 1.00 34.22 H new ATOM 0 HB2 LEU A 2 1.831 4.697 0.927 1.00 53.03 H new ATOM 0 HB3 LEU A 2 2.888 5.916 0.242 1.00 53.03 H new ATOM 0 HG LEU A 2 1.290 6.554 -1.390 1.00 73.21 H new ATOM 0 HD11 LEU A 2 -0.841 5.366 -1.729 1.00 12.21 H new ATOM 0 HD12 LEU A 2 0.558 4.324 -2.079 1.00 12.21 H new ATOM 0 HD13 LEU A 2 -0.335 4.131 -0.552 1.00 12.21 H new ATOM 0 HD21 LEU A 2 -0.678 7.148 -0.031 1.00 31.42 H new ATOM 0 HD22 LEU A 2 -0.165 5.983 1.213 1.00 31.42 H new ATOM 0 HD23 LEU A 2 0.842 7.407 0.859 1.00 31.42 H new ATOM 42 N GLY A 3 5.183 3.925 -1.375 1.00 24.11 N ATOM 43 CA GLY A 3 6.587 3.745 -1.054 1.00 21.21 C ATOM 44 C GLY A 3 7.166 2.486 -1.669 1.00 53.23 C ATOM 45 O GLY A 3 8.376 2.386 -1.874 1.00 54.11 O ATOM 0 H GLY A 3 4.985 4.076 -2.364 1.00 24.11 H new ATOM 0 HA2 GLY A 3 7.150 4.609 -1.405 1.00 21.21 H new ATOM 0 HA3 GLY A 3 6.707 3.705 0.029 1.00 21.21 H new ATOM 49 N PHE A 4 6.300 1.522 -1.964 1.00 23.31 N ATOM 50 CA PHE A 4 6.733 0.262 -2.557 1.00 74.41 C ATOM 51 C PHE A 4 6.810 0.374 -4.077 1.00 11.21 C ATOM 52 O PHE A 4 7.783 -0.060 -4.694 1.00 73.12 O ATOM 53 CB PHE A 4 5.775 -0.866 -2.166 1.00 51.20 C ATOM 54 CG PHE A 4 4.985 -1.409 -3.322 1.00 54.10 C ATOM 55 CD1 PHE A 4 5.524 -2.378 -4.153 1.00 11.40 C ATOM 56 CD2 PHE A 4 3.702 -0.950 -3.578 1.00 63.30 C ATOM 57 CE1 PHE A 4 4.799 -2.880 -5.217 1.00 42.24 C ATOM 58 CE2 PHE A 4 2.973 -1.449 -4.641 1.00 32.14 C ATOM 59 CZ PHE A 4 3.522 -2.414 -5.462 1.00 62.10 C ATOM 0 H PHE A 4 5.295 1.589 -1.802 1.00 23.31 H new ATOM 0 HA PHE A 4 7.728 0.033 -2.176 1.00 74.41 H new ATOM 0 HB2 PHE A 4 6.346 -1.677 -1.714 1.00 51.20 H new ATOM 0 HB3 PHE A 4 5.086 -0.499 -1.406 1.00 51.20 H new ATOM 0 HD1 PHE A 4 6.522 -2.745 -3.967 1.00 11.40 H new ATOM 0 HD2 PHE A 4 3.268 -0.195 -2.940 1.00 63.30 H new ATOM 0 HE1 PHE A 4 5.230 -3.636 -5.856 1.00 42.24 H new ATOM 0 HE2 PHE A 4 1.974 -1.084 -4.829 1.00 32.14 H new ATOM 0 HZ PHE A 4 2.954 -2.804 -6.294 1.00 62.10 H new ATOM 69 N PHE A 5 5.777 0.960 -4.674 1.00 63.10 N ATOM 70 CA PHE A 5 5.726 1.129 -6.122 1.00 24.24 C ATOM 71 C PHE A 5 6.530 2.351 -6.555 1.00 51.41 C ATOM 72 O PHE A 5 7.036 2.411 -7.676 1.00 24.23 O ATOM 73 CB PHE A 5 4.276 1.265 -6.590 1.00 0.43 C ATOM 74 CG PHE A 5 3.566 2.451 -6.002 1.00 14.02 C ATOM 75 CD1 PHE A 5 3.611 3.685 -6.631 1.00 23.31 C ATOM 76 CD2 PHE A 5 2.852 2.332 -4.820 1.00 74.34 C ATOM 77 CE1 PHE A 5 2.959 4.777 -6.092 1.00 1.35 C ATOM 78 CE2 PHE A 5 2.197 3.421 -4.276 1.00 71.25 C ATOM 79 CZ PHE A 5 2.250 4.645 -4.914 1.00 30.04 C ATOM 0 H PHE A 5 4.964 1.326 -4.178 1.00 63.10 H new ATOM 0 HA PHE A 5 6.167 0.245 -6.582 1.00 24.24 H new ATOM 0 HB2 PHE A 5 4.259 1.344 -7.677 1.00 0.43 H new ATOM 0 HB3 PHE A 5 3.731 0.358 -6.327 1.00 0.43 H new ATOM 0 HD1 PHE A 5 4.162 3.794 -7.553 1.00 23.31 H new ATOM 0 HD2 PHE A 5 2.807 1.377 -4.318 1.00 74.34 H new ATOM 0 HE1 PHE A 5 3.004 5.734 -6.591 1.00 1.35 H new ATOM 0 HE2 PHE A 5 1.645 3.315 -3.354 1.00 71.25 H new ATOM 0 HZ PHE A 5 1.738 5.497 -4.492 1.00 30.04 H new ATOM 89 N LYS A 6 6.642 3.326 -5.659 1.00 51.33 N ATOM 90 CA LYS A 6 7.384 4.548 -5.946 1.00 54.33 C ATOM 91 C LYS A 6 8.871 4.255 -6.116 1.00 12.00 C ATOM 92 O LYS A 6 9.542 4.862 -6.951 1.00 15.32 O ATOM 93 CB LYS A 6 7.179 5.569 -4.825 1.00 10.04 C ATOM 94 CG LYS A 6 6.731 6.934 -5.318 1.00 72.33 C ATOM 95 CD LYS A 6 5.371 6.864 -5.993 1.00 62.43 C ATOM 96 CE LYS A 6 4.974 8.207 -6.587 1.00 34.55 C ATOM 97 NZ LYS A 6 4.318 9.086 -5.579 1.00 72.42 N ATOM 0 H LYS A 6 6.228 3.293 -4.727 1.00 51.33 H new ATOM 0 HA LYS A 6 7.005 4.962 -6.880 1.00 54.33 H new ATOM 0 HB2 LYS A 6 6.437 5.184 -4.125 1.00 10.04 H new ATOM 0 HB3 LYS A 6 8.111 5.680 -4.272 1.00 10.04 H new ATOM 0 HG2 LYS A 6 6.687 7.628 -4.479 1.00 72.33 H new ATOM 0 HG3 LYS A 6 7.467 7.328 -6.019 1.00 72.33 H new ATOM 0 HD2 LYS A 6 5.392 6.109 -6.779 1.00 62.43 H new ATOM 0 HD3 LYS A 6 4.620 6.549 -5.269 1.00 62.43 H new ATOM 0 HE2 LYS A 6 5.859 8.705 -6.983 1.00 34.55 H new ATOM 0 HE3 LYS A 6 4.296 8.047 -7.426 1.00 34.55 H new ATOM 0 HZ1 LYS A 6 4.062 9.992 -6.022 1.00 72.42 H new ATOM 0 HZ2 LYS A 6 3.460 8.622 -5.220 1.00 72.42 H new ATOM 0 HZ3 LYS A 6 4.974 9.259 -4.790 1.00 72.42 H new ATOM 111 N ARG A 7 9.379 3.320 -5.320 1.00 65.02 N ATOM 112 CA ARG A 7 10.787 2.946 -5.383 1.00 43.31 C ATOM 113 C ARG A 7 11.032 1.933 -6.498 1.00 13.23 C ATOM 114 O ARG A 7 12.095 1.923 -7.117 1.00 52.34 O ATOM 115 CB ARG A 7 11.243 2.366 -4.043 1.00 43.20 C ATOM 116 CG ARG A 7 12.754 2.332 -3.877 1.00 13.04 C ATOM 117 CD ARG A 7 13.261 0.912 -3.681 1.00 35.34 C ATOM 118 NE ARG A 7 14.696 0.804 -3.927 1.00 1.02 N ATOM 119 CZ ARG A 7 15.621 1.290 -3.106 1.00 71.50 C ATOM 120 NH1 ARG A 7 15.262 1.912 -1.992 1.00 1.41 N ATOM 121 NH2 ARG A 7 16.908 1.152 -3.399 1.00 33.01 N ATOM 0 H ARG A 7 8.837 2.808 -4.624 1.00 65.02 H new ATOM 0 HA ARG A 7 11.366 3.844 -5.598 1.00 43.31 H new ATOM 0 HB2 ARG A 7 10.810 2.956 -3.235 1.00 43.20 H new ATOM 0 HB3 ARG A 7 10.852 1.353 -3.943 1.00 43.20 H new ATOM 0 HG2 ARG A 7 13.228 2.771 -4.755 1.00 13.04 H new ATOM 0 HG3 ARG A 7 13.041 2.943 -3.021 1.00 13.04 H new ATOM 0 HD2 ARG A 7 13.042 0.586 -2.664 1.00 35.34 H new ATOM 0 HD3 ARG A 7 12.727 0.240 -4.353 1.00 35.34 H new ATOM 0 HE ARG A 7 15.005 0.330 -4.775 1.00 1.02 H new ATOM 0 HH11 ARG A 7 14.274 2.019 -1.763 1.00 1.41 H new ATOM 0 HH12 ARG A 7 15.974 2.284 -1.364 1.00 1.41 H new ATOM 0 HH21 ARG A 7 17.188 0.673 -4.255 1.00 33.01 H new ATOM 0 HH22 ARG A 7 17.617 1.525 -2.768 1.00 33.01 H new ATOM 135 N GLN A 8 10.040 1.083 -6.745 1.00 44.24 N ATOM 136 CA GLN A 8 10.149 0.066 -7.784 1.00 70.32 C ATOM 137 C GLN A 8 9.915 0.670 -9.165 1.00 4.22 C ATOM 138 O GLN A 8 10.357 0.123 -10.176 1.00 1.43 O ATOM 139 CB GLN A 8 9.146 -1.061 -7.531 1.00 55.32 C ATOM 140 CG GLN A 8 9.706 -2.447 -7.803 1.00 22.43 C ATOM 141 CD GLN A 8 8.660 -3.536 -7.669 1.00 61.30 C ATOM 142 OE1 GLN A 8 8.695 -4.335 -6.732 1.00 55.32 O ATOM 143 NE2 GLN A 8 7.722 -3.575 -8.608 1.00 14.52 N ATOM 0 H GLN A 8 9.153 1.079 -6.241 1.00 44.24 H new ATOM 0 HA GLN A 8 11.159 -0.342 -7.753 1.00 70.32 H new ATOM 0 HB2 GLN A 8 8.810 -1.011 -6.495 1.00 55.32 H new ATOM 0 HB3 GLN A 8 8.269 -0.903 -8.159 1.00 55.32 H new ATOM 0 HG2 GLN A 8 10.126 -2.474 -8.808 1.00 22.43 H new ATOM 0 HG3 GLN A 8 10.524 -2.647 -7.110 1.00 22.43 H new ATOM 0 HE21 GLN A 8 7.731 -2.893 -9.367 1.00 14.52 H new ATOM 0 HE22 GLN A 8 6.992 -4.287 -8.571 1.00 14.52 H new ATOM 152 N TYR A 9 9.218 1.800 -9.200 1.00 4.41 N ATOM 153 CA TYR A 9 8.924 2.478 -10.457 1.00 35.20 C ATOM 154 C TYR A 9 10.087 3.368 -10.882 1.00 42.11 C ATOM 155 O TYR A 9 10.370 3.516 -12.071 1.00 60.32 O ATOM 156 CB TYR A 9 7.650 3.314 -10.323 1.00 74.25 C ATOM 157 CG TYR A 9 6.379 2.503 -10.436 1.00 75.30 C ATOM 158 CD1 TYR A 9 6.380 1.135 -10.192 1.00 64.30 C ATOM 159 CD2 TYR A 9 5.176 3.104 -10.787 1.00 61.43 C ATOM 160 CE1 TYR A 9 5.222 0.389 -10.294 1.00 53.33 C ATOM 161 CE2 TYR A 9 4.012 2.366 -10.890 1.00 45.55 C ATOM 162 CZ TYR A 9 4.040 1.010 -10.643 1.00 63.23 C ATOM 163 OH TYR A 9 2.884 0.272 -10.746 1.00 75.35 O ATOM 0 H TYR A 9 8.846 2.266 -8.372 1.00 4.41 H new ATOM 0 HA TYR A 9 8.774 1.718 -11.224 1.00 35.20 H new ATOM 0 HB2 TYR A 9 7.660 3.825 -9.360 1.00 74.25 H new ATOM 0 HB3 TYR A 9 7.649 4.085 -11.093 1.00 74.25 H new ATOM 0 HD1 TYR A 9 7.303 0.646 -9.918 1.00 64.30 H new ATOM 0 HD2 TYR A 9 5.150 4.166 -10.983 1.00 61.43 H new ATOM 0 HE1 TYR A 9 5.241 -0.674 -10.102 1.00 53.33 H new ATOM 0 HE2 TYR A 9 3.085 2.849 -11.163 1.00 45.55 H new ATOM 0 HH TYR A 9 2.142 0.860 -10.999 1.00 75.35 H new ATOM 173 N LYS A 10 10.760 3.960 -9.901 1.00 20.32 N ATOM 174 CA LYS A 10 11.895 4.835 -10.170 1.00 30.42 C ATOM 175 C LYS A 10 13.148 4.021 -10.477 1.00 2.20 C ATOM 176 O LYS A 10 14.080 4.515 -11.112 1.00 2.21 O ATOM 177 CB LYS A 10 12.151 5.754 -8.973 1.00 64.15 C ATOM 178 CG LYS A 10 12.774 5.044 -7.784 1.00 0.44 C ATOM 179 CD LYS A 10 14.231 5.435 -7.601 1.00 11.51 C ATOM 180 CE LYS A 10 14.398 6.458 -6.487 1.00 61.03 C ATOM 181 NZ LYS A 10 14.128 5.868 -5.147 1.00 61.41 N ATOM 0 H LYS A 10 10.539 3.849 -8.911 1.00 20.32 H new ATOM 0 HA LYS A 10 11.655 5.443 -11.042 1.00 30.42 H new ATOM 0 HB2 LYS A 10 12.806 6.568 -9.284 1.00 64.15 H new ATOM 0 HB3 LYS A 10 11.208 6.205 -8.663 1.00 64.15 H new ATOM 0 HG2 LYS A 10 12.215 5.287 -6.880 1.00 0.44 H new ATOM 0 HG3 LYS A 10 12.701 3.966 -7.924 1.00 0.44 H new ATOM 0 HD2 LYS A 10 14.821 4.547 -7.373 1.00 11.51 H new ATOM 0 HD3 LYS A 10 14.619 5.845 -8.534 1.00 11.51 H new ATOM 0 HE2 LYS A 10 15.412 6.858 -6.510 1.00 61.03 H new ATOM 0 HE3 LYS A 10 13.721 7.295 -6.658 1.00 61.03 H new ATOM 0 HZ1 LYS A 10 14.593 6.442 -4.415 1.00 61.41 H new ATOM 0 HZ2 LYS A 10 13.102 5.852 -4.975 1.00 61.41 H new ATOM 0 HZ3 LYS A 10 14.500 4.897 -5.114 1.00 61.41 H new ATOM 195 N ASP A 11 13.163 2.772 -10.024 1.00 41.50 N ATOM 196 CA ASP A 11 14.301 1.890 -10.253 1.00 21.41 C ATOM 197 C ASP A 11 14.232 1.263 -11.642 1.00 72.10 C ATOM 198 O ASP A 11 15.259 0.993 -12.264 1.00 20.25 O ATOM 199 CB ASP A 11 14.346 0.794 -9.187 1.00 60.40 C ATOM 200 CG ASP A 11 15.709 0.138 -9.088 1.00 5.33 C ATOM 201 OD1 ASP A 11 16.709 0.869 -8.927 1.00 44.53 O ATOM 202 OD2 ASP A 11 15.777 -1.106 -9.169 1.00 54.23 O ATOM 0 H ASP A 11 12.400 2.348 -9.496 1.00 41.50 H new ATOM 0 HA ASP A 11 15.211 2.487 -10.188 1.00 21.41 H new ATOM 0 HB2 ASP A 11 14.080 1.221 -8.220 1.00 60.40 H new ATOM 0 HB3 ASP A 11 13.597 0.036 -9.417 1.00 60.40 H new ATOM 207 N MET A 12 13.014 1.034 -12.122 1.00 70.41 N ATOM 208 CA MET A 12 12.811 0.439 -13.438 1.00 22.40 C ATOM 209 C MET A 12 12.923 1.493 -14.534 1.00 52.15 C ATOM 210 O MET A 12 13.440 1.223 -15.618 1.00 32.40 O ATOM 211 CB MET A 12 11.444 -0.244 -13.508 1.00 14.34 C ATOM 212 CG MET A 12 11.525 -1.749 -13.701 1.00 73.24 C ATOM 213 SD MET A 12 9.904 -2.539 -13.692 1.00 31.04 S ATOM 214 CE MET A 12 10.357 -4.237 -13.347 1.00 71.33 C ATOM 0 H MET A 12 12.153 1.251 -11.620 1.00 70.41 H new ATOM 0 HA MET A 12 13.590 -0.307 -13.595 1.00 22.40 H new ATOM 0 HB2 MET A 12 10.894 -0.033 -12.591 1.00 14.34 H new ATOM 0 HB3 MET A 12 10.872 0.189 -14.329 1.00 14.34 H new ATOM 0 HG2 MET A 12 12.024 -1.964 -14.646 1.00 73.24 H new ATOM 0 HG3 MET A 12 12.139 -2.180 -12.911 1.00 73.24 H new ATOM 0 HE1 MET A 12 9.458 -4.853 -13.310 1.00 71.33 H new ATOM 0 HE2 MET A 12 11.017 -4.605 -14.133 1.00 71.33 H new ATOM 0 HE3 MET A 12 10.872 -4.288 -12.388 1.00 71.33 H new ATOM 224 N MET A 13 12.434 2.695 -14.245 1.00 64.15 N ATOM 225 CA MET A 13 12.481 3.790 -15.208 1.00 32.34 C ATOM 226 C MET A 13 13.916 4.255 -15.433 1.00 12.33 C ATOM 227 O MET A 13 14.177 5.102 -16.287 1.00 52.11 O ATOM 228 CB MET A 13 11.623 4.960 -14.723 1.00 32.13 C ATOM 229 CG MET A 13 12.259 5.753 -13.593 1.00 22.33 C ATOM 230 SD MET A 13 13.150 7.207 -14.180 1.00 34.52 S ATOM 231 CE MET A 13 14.617 7.142 -13.154 1.00 53.14 C ATOM 0 H MET A 13 12.001 2.935 -13.353 1.00 64.15 H new ATOM 0 HA MET A 13 12.084 3.426 -16.155 1.00 32.34 H new ATOM 0 HB2 MET A 13 11.429 5.629 -15.561 1.00 32.13 H new ATOM 0 HB3 MET A 13 10.658 4.578 -14.390 1.00 32.13 H new ATOM 0 HG2 MET A 13 11.484 6.065 -12.892 1.00 22.33 H new ATOM 0 HG3 MET A 13 12.945 5.109 -13.043 1.00 22.33 H new ATOM 0 HE1 MET A 13 15.332 7.891 -13.494 1.00 53.14 H new ATOM 0 HE2 MET A 13 14.345 7.343 -12.118 1.00 53.14 H new ATOM 0 HE3 MET A 13 15.067 6.152 -13.225 1.00 53.14 H new HETATM 241 N SEP A 14 14.842 3.697 -14.661 1.00 25.24 N HETATM 242 CA SEP A 14 16.251 4.058 -14.773 1.00 53.34 C HETATM 243 CB SEP A 14 16.949 3.901 -13.421 1.00 63.45 C HETATM 244 OG SEP A 14 18.089 4.738 -13.336 1.00 3.02 O HETATM 245 C SEP A 14 16.950 3.199 -15.823 1.00 14.50 C HETATM 246 O SEP A 14 17.757 3.695 -16.608 1.00 2.42 O HETATM 0 HB3 SEP A 14 16.253 4.146 -12.618 1.00 63.45 H new HETATM 0 HB2 SEP A 14 17.246 2.862 -13.280 1.00 63.45 H new HETATM 0 HA SEP A 14 16.310 5.101 -15.084 1.00 53.34 H new HETATM 0 H SEP A 14 14.463 3.393 -13.764 1.00 25.24 H new ATOM 251 N GLU A 15 16.632 1.909 -15.829 1.00 70.44 N ATOM 252 CA GLU A 15 17.230 0.980 -16.782 1.00 10.23 C ATOM 253 C GLU A 15 16.297 0.739 -17.965 1.00 44.03 C ATOM 254 O GLU A 15 16.742 0.621 -19.106 1.00 43.22 O ATOM 255 CB GLU A 15 17.556 -0.348 -16.096 1.00 62.44 C ATOM 256 CG GLU A 15 18.689 -0.251 -15.088 1.00 34.10 C ATOM 257 CD GLU A 15 18.397 -1.011 -13.808 1.00 42.15 C ATOM 258 OE1 GLU A 15 17.615 -1.982 -13.860 1.00 34.52 O ATOM 259 OE2 GLU A 15 18.953 -0.633 -12.755 1.00 73.45 O ATOM 0 H GLU A 15 15.965 1.483 -15.186 1.00 70.44 H new ATOM 0 HA GLU A 15 18.153 1.425 -17.155 1.00 10.23 H new ATOM 0 HB2 GLU A 15 16.662 -0.715 -15.591 1.00 62.44 H new ATOM 0 HB3 GLU A 15 17.819 -1.085 -16.855 1.00 62.44 H new ATOM 0 HG2 GLU A 15 19.604 -0.639 -15.536 1.00 34.10 H new ATOM 0 HG3 GLU A 15 18.871 0.797 -14.851 1.00 34.10 H new ATOM 266 N GLY A 16 15.000 0.666 -17.684 1.00 11.22 N ATOM 267 CA GLY A 16 14.025 0.439 -18.734 1.00 74.31 C ATOM 268 C GLY A 16 14.306 -0.825 -19.523 1.00 43.41 C ATOM 269 O GLY A 16 13.816 -0.990 -20.639 1.00 43.14 O ATOM 0 H GLY A 16 14.607 0.760 -16.747 1.00 11.22 H new ATOM 0 HA2 GLY A 16 13.030 0.375 -18.294 1.00 74.31 H new ATOM 0 HA3 GLY A 16 14.020 1.293 -19.411 1.00 74.31 H new ATOM 273 N GLY A 17 15.100 -1.719 -18.942 1.00 44.11 N ATOM 274 CA GLY A 17 15.434 -2.961 -19.614 1.00 25.44 C ATOM 275 C GLY A 17 16.925 -3.112 -19.847 1.00 54.32 C ATOM 276 O GLY A 17 17.579 -3.984 -19.276 1.00 4.32 O ATOM 0 H GLY A 17 15.518 -1.605 -18.018 1.00 44.11 H new ATOM 0 HA2 GLY A 17 15.076 -3.801 -19.018 1.00 25.44 H new ATOM 0 HA3 GLY A 17 14.914 -3.004 -20.571 1.00 25.44 H new ATOM 280 N PRO A 18 17.483 -2.247 -20.707 1.00 52.04 N ATOM 281 CA PRO A 18 18.911 -2.268 -21.036 1.00 62.20 C ATOM 282 C PRO A 18 19.782 -1.819 -19.867 1.00 73.04 C ATOM 283 O PRO A 18 19.289 -1.393 -18.823 1.00 32.45 O ATOM 284 CB PRO A 18 19.023 -1.277 -22.198 1.00 33.45 C ATOM 285 CG PRO A 18 17.868 -0.353 -22.019 1.00 72.33 C ATOM 286 CD PRO A 18 16.763 -1.182 -21.425 1.00 14.32 C ATOM 0 HA PRO A 18 19.258 -3.272 -21.280 1.00 62.20 H new ATOM 0 HB2 PRO A 18 19.970 -0.738 -22.169 1.00 33.45 H new ATOM 0 HB3 PRO A 18 18.976 -1.788 -23.160 1.00 33.45 H new ATOM 0 HG2 PRO A 18 18.130 0.476 -21.362 1.00 72.33 H new ATOM 0 HG3 PRO A 18 17.563 0.079 -22.972 1.00 72.33 H new ATOM 0 HD2 PRO A 18 16.138 -0.595 -20.752 1.00 14.32 H new ATOM 0 HD3 PRO A 18 16.108 -1.589 -22.195 1.00 14.32 H new ATOM 294 N PRO A 19 21.108 -1.914 -20.045 1.00 73.52 N ATOM 295 CA PRO A 19 22.075 -1.522 -19.016 1.00 12.50 C ATOM 296 C PRO A 19 22.113 -0.012 -18.803 1.00 23.12 C ATOM 297 O PRO A 19 23.119 0.639 -19.083 1.00 71.32 O ATOM 298 CB PRO A 19 23.410 -2.017 -19.577 1.00 3.34 C ATOM 299 CG PRO A 19 23.210 -2.056 -21.052 1.00 64.23 C ATOM 300 CD PRO A 19 21.765 -2.413 -21.265 1.00 2.10 C ATOM 0 HA PRO A 19 21.826 -1.941 -18.041 1.00 12.50 H new ATOM 0 HB2 PRO A 19 24.226 -1.347 -19.306 1.00 3.34 H new ATOM 0 HB3 PRO A 19 23.663 -3.002 -19.186 1.00 3.34 H new ATOM 0 HG2 PRO A 19 23.444 -1.092 -21.503 1.00 64.23 H new ATOM 0 HG3 PRO A 19 23.866 -2.793 -21.515 1.00 64.23 H new ATOM 0 HD2 PRO A 19 21.362 -1.940 -22.161 1.00 2.10 H new ATOM 0 HD3 PRO A 19 21.630 -3.488 -21.383 1.00 2.10 H new ATOM 308 N GLY A 20 21.011 0.539 -18.304 1.00 52.00 N ATOM 309 CA GLY A 20 20.940 1.968 -18.061 1.00 42.15 C ATOM 310 C GLY A 20 21.032 2.778 -19.339 1.00 51.23 C ATOM 311 O GLY A 20 21.756 3.772 -19.402 1.00 35.42 O ATOM 0 H GLY A 20 20.166 0.021 -18.064 1.00 52.00 H new ATOM 0 HA2 GLY A 20 20.004 2.201 -17.553 1.00 42.15 H new ATOM 0 HA3 GLY A 20 21.748 2.260 -17.390 1.00 42.15 H new ATOM 315 N ALA A 21 20.298 2.353 -20.362 1.00 34.50 N ATOM 316 CA ALA A 21 20.299 3.046 -21.644 1.00 71.43 C ATOM 317 C ALA A 21 19.046 3.899 -21.808 1.00 72.25 C ATOM 318 O ALA A 21 19.121 5.127 -21.844 1.00 73.50 O ATOM 319 CB ALA A 21 20.412 2.045 -22.785 1.00 13.01 C ATOM 0 H ALA A 21 19.695 1.531 -20.328 1.00 34.50 H new ATOM 0 HA ALA A 21 21.164 3.709 -21.670 1.00 71.43 H new ATOM 0 HB1 ALA A 21 20.412 2.576 -23.737 1.00 13.01 H new ATOM 0 HB2 ALA A 21 21.340 1.482 -22.684 1.00 13.01 H new ATOM 0 HB3 ALA A 21 19.566 1.359 -22.752 1.00 13.01 H new ATOM 325 N GLU A 22 17.896 3.240 -21.909 1.00 34.23 N ATOM 326 CA GLU A 22 16.627 3.940 -22.071 1.00 33.31 C ATOM 327 C GLU A 22 15.732 3.733 -20.852 1.00 74.34 C ATOM 328 O GLU A 22 15.664 2.646 -20.278 1.00 31.12 O ATOM 329 CB GLU A 22 15.909 3.455 -23.333 1.00 2.24 C ATOM 330 CG GLU A 22 16.328 4.194 -24.593 1.00 24.34 C ATOM 331 CD GLU A 22 16.554 3.262 -25.767 1.00 62.32 C ATOM 332 OE1 GLU A 22 15.873 2.217 -25.834 1.00 24.42 O ATOM 333 OE2 GLU A 22 17.411 3.577 -26.619 1.00 70.42 O ATOM 0 H GLU A 22 17.817 2.223 -21.882 1.00 34.23 H new ATOM 0 HA GLU A 22 16.838 5.005 -22.168 1.00 33.31 H new ATOM 0 HB2 GLU A 22 16.103 2.390 -23.465 1.00 2.24 H new ATOM 0 HB3 GLU A 22 14.834 3.569 -23.196 1.00 2.24 H new ATOM 0 HG2 GLU A 22 15.561 4.923 -24.855 1.00 24.34 H new ATOM 0 HG3 GLU A 22 17.243 4.752 -24.395 1.00 24.34 H new ATOM 340 N PRO A 23 15.028 4.800 -20.448 1.00 11.45 N ATOM 341 CA PRO A 23 14.124 4.762 -19.294 1.00 22.21 C ATOM 342 C PRO A 23 12.881 3.920 -19.560 1.00 13.25 C ATOM 343 O PRO A 23 12.272 4.016 -20.625 1.00 64.41 O ATOM 344 CB PRO A 23 13.743 6.231 -19.093 1.00 20.53 C ATOM 345 CG PRO A 23 13.915 6.854 -20.435 1.00 20.12 C ATOM 346 CD PRO A 23 15.060 6.127 -21.085 1.00 53.31 C ATOM 0 HA PRO A 23 14.594 4.307 -18.422 1.00 22.21 H new ATOM 0 HB2 PRO A 23 12.717 6.329 -18.740 1.00 20.53 H new ATOM 0 HB3 PRO A 23 14.383 6.708 -18.350 1.00 20.53 H new ATOM 0 HG2 PRO A 23 13.006 6.760 -21.028 1.00 20.12 H new ATOM 0 HG3 PRO A 23 14.129 7.919 -20.346 1.00 20.12 H new ATOM 0 HD2 PRO A 23 14.930 6.057 -22.165 1.00 53.31 H new ATOM 0 HD3 PRO A 23 16.009 6.634 -20.910 1.00 53.31 H new ATOM 354 N GLN A 24 12.509 3.098 -18.584 1.00 31.31 N ATOM 355 CA GLN A 24 11.337 2.239 -18.714 1.00 3.51 C ATOM 356 C GLN A 24 10.268 2.905 -19.574 1.00 61.44 C ATOM 357 O GLN A 24 9.623 2.252 -20.397 1.00 4.55 O ATOM 358 CB GLN A 24 10.766 1.909 -17.334 1.00 74.32 C ATOM 359 CG GLN A 24 9.673 0.852 -17.366 1.00 12.43 C ATOM 360 CD GLN A 24 10.022 -0.322 -18.258 1.00 62.21 C ATOM 361 OE1 GLN A 24 9.373 -0.556 -19.278 1.00 63.41 O ATOM 362 NE2 GLN A 24 11.053 -1.069 -17.878 1.00 55.21 N ATOM 0 H GLN A 24 13.001 3.008 -17.695 1.00 31.31 H new ATOM 0 HA GLN A 24 11.646 1.315 -19.202 1.00 3.51 H new ATOM 0 HB2 GLN A 24 11.574 1.565 -16.688 1.00 74.32 H new ATOM 0 HB3 GLN A 24 10.367 2.820 -16.888 1.00 74.32 H new ATOM 0 HG2 GLN A 24 9.491 0.492 -16.353 1.00 12.43 H new ATOM 0 HG3 GLN A 24 8.745 1.305 -17.715 1.00 12.43 H new ATOM 0 HE21 GLN A 24 11.563 -0.839 -17.025 1.00 55.21 H new ATOM 0 HE22 GLN A 24 11.335 -1.873 -18.439 1.00 55.21 H new TER 371 GLN A 24