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 Set 1.1: A 12 MET CE :methyl -128:sc= -0.155 (180deg=-0.463) USER MOD Set 1.2: A 24 GLN : amide:sc= -0.406 K(o=-0.56,f=-4.3!) USER MOD Single : A 1 LYS N :NH3+ -178:sc= -4.14! (180deg=-4.18!) 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+ 160:sc= -0.0114 (180deg=-0.18) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.333 -0.232 -0.006 1.00 3.14 N ATOM 2 CA LYS A 1 2.066 -0.211 -1.266 1.00 72.52 C ATOM 3 C LYS A 1 2.987 1.002 -1.340 1.00 63.24 C ATOM 4 O LYS A 1 4.041 0.956 -1.976 1.00 63.33 O ATOM 5 CB LYS A 1 1.091 -0.198 -2.446 1.00 2.21 C ATOM 6 CG LYS A 1 -0.364 -0.068 -2.031 1.00 72.21 C ATOM 7 CD LYS A 1 -0.685 1.338 -1.554 1.00 41.42 C ATOM 8 CE LYS A 1 -2.178 1.622 -1.618 1.00 61.22 C ATOM 9 NZ LYS A 1 -2.574 2.218 -2.924 1.00 61.43 N ATOM 0 H1 LYS A 1 0.738 -1.084 0.036 1.00 3.14 H new ATOM 0 H2 LYS A 1 2.006 -0.240 0.787 1.00 3.14 H new ATOM 0 H3 LYS A 1 0.731 0.614 0.060 1.00 3.14 H new ATOM 0 HA LYS A 1 2.677 -1.112 -1.317 1.00 72.52 H new ATOM 0 HB2 LYS A 1 1.346 0.629 -3.108 1.00 2.21 H new ATOM 0 HB3 LYS A 1 1.216 -1.116 -3.020 1.00 2.21 H new ATOM 0 HG2 LYS A 1 -1.007 -0.323 -2.873 1.00 72.21 H new ATOM 0 HG3 LYS A 1 -0.582 -0.781 -1.236 1.00 72.21 H new ATOM 0 HD2 LYS A 1 -0.333 1.465 -0.530 1.00 41.42 H new ATOM 0 HD3 LYS A 1 -0.149 2.062 -2.167 1.00 41.42 H new ATOM 0 HE2 LYS A 1 -2.731 0.696 -1.459 1.00 61.22 H new ATOM 0 HE3 LYS A 1 -2.453 2.301 -0.811 1.00 61.22 H new ATOM 0 HZ1 LYS A 1 -3.599 2.397 -2.928 1.00 61.43 H new ATOM 0 HZ2 LYS A 1 -2.066 3.114 -3.065 1.00 61.43 H new ATOM 0 HZ3 LYS A 1 -2.335 1.560 -3.693 1.00 61.43 H new ATOM 23 N LEU A 2 2.585 2.085 -0.686 1.00 12.50 N ATOM 24 CA LEU A 2 3.376 3.311 -0.676 1.00 54.34 C ATOM 25 C LEU A 2 4.822 3.023 -0.286 1.00 14.54 C ATOM 26 O LEU A 2 5.116 2.734 0.873 1.00 3.02 O ATOM 27 CB LEU A 2 2.766 4.327 0.291 1.00 3.24 C ATOM 28 CG LEU A 2 1.568 5.119 -0.234 1.00 5.55 C ATOM 29 CD1 LEU A 2 0.589 4.198 -0.944 1.00 12.15 C ATOM 30 CD2 LEU A 2 0.879 5.860 0.903 1.00 21.23 C ATOM 0 H LEU A 2 1.716 2.140 -0.155 1.00 12.50 H new ATOM 0 HA LEU A 2 3.368 3.728 -1.683 1.00 54.34 H new ATOM 0 HB2 LEU A 2 2.460 3.800 1.194 1.00 3.24 H new ATOM 0 HB3 LEU A 2 3.543 5.033 0.582 1.00 3.24 H new ATOM 0 HG LEU A 2 1.929 5.854 -0.953 1.00 5.55 H new ATOM 0 HD11 LEU A 2 -0.257 4.779 -1.311 1.00 12.15 H new ATOM 0 HD12 LEU A 2 1.088 3.714 -1.784 1.00 12.15 H new ATOM 0 HD13 LEU A 2 0.233 3.439 -0.247 1.00 12.15 H new ATOM 0 HD21 LEU A 2 0.029 6.418 0.511 1.00 21.23 H new ATOM 0 HD22 LEU A 2 0.531 5.143 1.646 1.00 21.23 H new ATOM 0 HD23 LEU A 2 1.583 6.550 1.367 1.00 21.23 H new ATOM 42 N GLY A 3 5.721 3.107 -1.261 1.00 41.23 N ATOM 43 CA GLY A 3 7.126 2.855 -0.999 1.00 10.02 C ATOM 44 C GLY A 3 7.642 1.632 -1.731 1.00 1.12 C ATOM 45 O GLY A 3 8.841 1.510 -1.982 1.00 2.02 O ATOM 0 H GLY A 3 5.502 3.345 -2.228 1.00 41.23 H new ATOM 0 HA2 GLY A 3 7.710 3.726 -1.297 1.00 10.02 H new ATOM 0 HA3 GLY A 3 7.275 2.723 0.073 1.00 10.02 H new ATOM 49 N PHE A 4 6.735 0.723 -2.073 1.00 25.20 N ATOM 50 CA PHE A 4 7.106 -0.499 -2.778 1.00 41.42 C ATOM 51 C PHE A 4 7.138 -0.268 -4.286 1.00 41.52 C ATOM 52 O PHE A 4 8.075 -0.681 -4.969 1.00 43.12 O ATOM 53 CB PHE A 4 6.124 -1.624 -2.444 1.00 4.40 C ATOM 54 CG PHE A 4 5.281 -2.050 -3.611 1.00 51.44 C ATOM 55 CD1 PHE A 4 5.761 -2.967 -4.532 1.00 43.32 C ATOM 56 CD2 PHE A 4 4.008 -1.533 -3.788 1.00 54.42 C ATOM 57 CE1 PHE A 4 4.987 -3.361 -5.607 1.00 65.25 C ATOM 58 CE2 PHE A 4 3.229 -1.924 -4.861 1.00 41.41 C ATOM 59 CZ PHE A 4 3.720 -2.838 -5.773 1.00 21.04 C ATOM 0 H PHE A 4 5.738 0.809 -1.874 1.00 25.20 H new ATOM 0 HA PHE A 4 8.105 -0.789 -2.451 1.00 41.42 H new ATOM 0 HB2 PHE A 4 6.682 -2.485 -2.076 1.00 4.40 H new ATOM 0 HB3 PHE A 4 5.471 -1.297 -1.635 1.00 4.40 H new ATOM 0 HD1 PHE A 4 6.752 -3.379 -4.408 1.00 43.32 H new ATOM 0 HD2 PHE A 4 3.620 -0.816 -3.080 1.00 54.42 H new ATOM 0 HE1 PHE A 4 5.373 -4.078 -6.317 1.00 65.25 H new ATOM 0 HE2 PHE A 4 2.237 -1.515 -4.986 1.00 41.41 H new ATOM 0 HZ PHE A 4 3.114 -3.143 -6.614 1.00 21.04 H new ATOM 69 N PHE A 5 6.107 0.395 -4.799 1.00 51.51 N ATOM 70 CA PHE A 5 6.015 0.681 -6.226 1.00 71.22 C ATOM 71 C PHE A 5 6.844 1.909 -6.590 1.00 10.12 C ATOM 72 O PHE A 5 7.312 2.044 -7.720 1.00 43.34 O ATOM 73 CB PHE A 5 4.556 0.898 -6.631 1.00 54.34 C ATOM 74 CG PHE A 5 3.903 2.052 -5.926 1.00 1.45 C ATOM 75 CD1 PHE A 5 3.976 3.333 -6.450 1.00 32.13 C ATOM 76 CD2 PHE A 5 3.217 1.857 -4.737 1.00 65.24 C ATOM 77 CE1 PHE A 5 3.376 4.397 -5.803 1.00 2.21 C ATOM 78 CE2 PHE A 5 2.616 2.917 -4.086 1.00 54.04 C ATOM 79 CZ PHE A 5 2.696 4.189 -4.619 1.00 61.11 C ATOM 0 H PHE A 5 5.323 0.744 -4.248 1.00 51.51 H new ATOM 0 HA PHE A 5 6.412 -0.177 -6.769 1.00 71.22 H new ATOM 0 HB2 PHE A 5 4.507 1.065 -7.707 1.00 54.34 H new ATOM 0 HB3 PHE A 5 3.991 -0.011 -6.424 1.00 54.34 H new ATOM 0 HD1 PHE A 5 4.508 3.502 -7.375 1.00 32.13 H new ATOM 0 HD2 PHE A 5 3.152 0.865 -4.315 1.00 65.24 H new ATOM 0 HE1 PHE A 5 3.439 5.390 -6.223 1.00 2.21 H new ATOM 0 HE2 PHE A 5 2.084 2.751 -3.161 1.00 54.04 H new ATOM 0 HZ PHE A 5 2.228 5.019 -4.111 1.00 61.11 H new ATOM 89 N LYS A 6 7.021 2.803 -5.623 1.00 51.30 N ATOM 90 CA LYS A 6 7.793 4.021 -5.838 1.00 64.05 C ATOM 91 C LYS A 6 9.263 3.696 -6.086 1.00 41.33 C ATOM 92 O LYS A 6 9.924 4.347 -6.896 1.00 60.42 O ATOM 93 CB LYS A 6 7.662 4.953 -4.632 1.00 25.24 C ATOM 94 CG LYS A 6 7.243 6.366 -4.997 1.00 0.10 C ATOM 95 CD LYS A 6 5.859 6.393 -5.624 1.00 63.53 C ATOM 96 CE LYS A 6 5.486 7.791 -6.091 1.00 54.10 C ATOM 97 NZ LYS A 6 4.781 8.561 -5.029 1.00 30.45 N ATOM 0 H LYS A 6 6.640 2.707 -4.682 1.00 51.30 H new ATOM 0 HA LYS A 6 7.395 4.522 -6.721 1.00 64.05 H new ATOM 0 HB2 LYS A 6 6.933 4.535 -3.938 1.00 25.24 H new ATOM 0 HB3 LYS A 6 8.617 4.990 -4.107 1.00 25.24 H new ATOM 0 HG2 LYS A 6 7.251 6.991 -4.104 1.00 0.10 H new ATOM 0 HG3 LYS A 6 7.966 6.793 -5.692 1.00 0.10 H new ATOM 0 HD2 LYS A 6 5.828 5.706 -6.469 1.00 63.53 H new ATOM 0 HD3 LYS A 6 5.124 6.042 -4.900 1.00 63.53 H new ATOM 0 HE2 LYS A 6 6.387 8.326 -6.390 1.00 54.10 H new ATOM 0 HE3 LYS A 6 4.849 7.721 -6.973 1.00 54.10 H new ATOM 0 HZ1 LYS A 6 4.544 9.508 -5.387 1.00 30.45 H new ATOM 0 HZ2 LYS A 6 3.908 8.063 -4.761 1.00 30.45 H new ATOM 0 HZ3 LYS A 6 5.398 8.650 -4.197 1.00 30.45 H new ATOM 111 N ARG A 7 9.768 2.686 -5.385 1.00 54.32 N ATOM 112 CA ARG A 7 11.159 2.276 -5.530 1.00 20.41 C ATOM 113 C ARG A 7 11.330 1.348 -6.729 1.00 42.24 C ATOM 114 O ARG A 7 12.370 1.356 -7.388 1.00 53.21 O ATOM 115 CB ARG A 7 11.641 1.576 -4.258 1.00 4.12 C ATOM 116 CG ARG A 7 12.476 2.467 -3.352 1.00 62.32 C ATOM 117 CD ARG A 7 11.605 3.428 -2.559 1.00 74.20 C ATOM 118 NE ARG A 7 12.023 3.522 -1.163 1.00 63.50 N ATOM 119 CZ ARG A 7 11.398 4.264 -0.256 1.00 75.33 C ATOM 120 NH1 ARG A 7 10.330 4.973 -0.597 1.00 62.52 N ATOM 121 NH2 ARG A 7 11.839 4.297 0.995 1.00 50.35 N ATOM 0 H ARG A 7 9.234 2.137 -4.711 1.00 54.32 H new ATOM 0 HA ARG A 7 11.760 3.170 -5.695 1.00 20.41 H new ATOM 0 HB2 ARG A 7 10.776 1.215 -3.702 1.00 4.12 H new ATOM 0 HB3 ARG A 7 12.229 0.701 -4.535 1.00 4.12 H new ATOM 0 HG2 ARG A 7 13.055 1.849 -2.666 1.00 62.32 H new ATOM 0 HG3 ARG A 7 13.189 3.032 -3.952 1.00 62.32 H new ATOM 0 HD2 ARG A 7 11.646 4.416 -3.017 1.00 74.20 H new ATOM 0 HD3 ARG A 7 10.567 3.098 -2.605 1.00 74.20 H new ATOM 0 HE ARG A 7 12.841 2.988 -0.868 1.00 63.50 H new ATOM 0 HH11 ARG A 7 9.987 4.949 -1.557 1.00 62.52 H new ATOM 0 HH12 ARG A 7 9.851 5.542 0.101 1.00 62.52 H new ATOM 0 HH21 ARG A 7 12.659 3.752 1.261 1.00 50.35 H new ATOM 0 HH22 ARG A 7 11.358 4.867 1.690 1.00 50.35 H new ATOM 135 N GLN A 8 10.303 0.551 -7.006 1.00 25.45 N ATOM 136 CA GLN A 8 10.342 -0.383 -8.125 1.00 34.23 C ATOM 137 C GLN A 8 10.084 0.337 -9.444 1.00 3.50 C ATOM 138 O GLN A 8 10.477 -0.138 -10.510 1.00 22.14 O ATOM 139 CB GLN A 8 9.308 -1.493 -7.926 1.00 14.20 C ATOM 140 CG GLN A 8 9.811 -2.871 -8.323 1.00 33.32 C ATOM 141 CD GLN A 8 9.132 -3.985 -7.550 1.00 75.05 C ATOM 142 OE1 GLN A 8 8.327 -4.737 -8.101 1.00 54.21 O ATOM 143 NE2 GLN A 8 9.453 -4.097 -6.267 1.00 21.30 N ATOM 0 H GLN A 8 9.434 0.533 -6.471 1.00 25.45 H new ATOM 0 HA GLN A 8 11.338 -0.825 -8.162 1.00 34.23 H new ATOM 0 HB2 GLN A 8 9.006 -1.513 -6.879 1.00 14.20 H new ATOM 0 HB3 GLN A 8 8.418 -1.258 -8.510 1.00 14.20 H new ATOM 0 HG2 GLN A 8 9.645 -3.021 -9.390 1.00 33.32 H new ATOM 0 HG3 GLN A 8 10.887 -2.922 -8.157 1.00 33.32 H new ATOM 0 HE21 GLN A 8 10.125 -3.452 -5.851 1.00 21.30 H new ATOM 0 HE22 GLN A 8 9.028 -4.828 -5.697 1.00 21.30 H new ATOM 152 N TYR A 9 9.422 1.486 -9.365 1.00 43.43 N ATOM 153 CA TYR A 9 9.110 2.271 -10.554 1.00 11.54 C ATOM 154 C TYR A 9 10.289 3.156 -10.948 1.00 21.41 C ATOM 155 O TYR A 9 10.539 3.387 -12.131 1.00 41.20 O ATOM 156 CB TYR A 9 7.871 3.134 -10.309 1.00 54.13 C ATOM 157 CG TYR A 9 6.569 2.375 -10.439 1.00 44.11 C ATOM 158 CD1 TYR A 9 6.532 0.993 -10.304 1.00 70.25 C ATOM 159 CD2 TYR A 9 5.377 3.041 -10.695 1.00 71.24 C ATOM 160 CE1 TYR A 9 5.345 0.295 -10.423 1.00 45.41 C ATOM 161 CE2 TYR A 9 4.185 2.352 -10.814 1.00 64.31 C ATOM 162 CZ TYR A 9 4.175 0.979 -10.678 1.00 11.24 C ATOM 163 OH TYR A 9 2.991 0.288 -10.795 1.00 53.31 O ATOM 0 H TYR A 9 9.091 1.894 -8.491 1.00 43.43 H new ATOM 0 HA TYR A 9 8.909 1.580 -11.372 1.00 11.54 H new ATOM 0 HB2 TYR A 9 7.932 3.567 -9.310 1.00 54.13 H new ATOM 0 HB3 TYR A 9 7.871 3.963 -11.016 1.00 54.13 H new ATOM 0 HD1 TYR A 9 7.446 0.455 -10.103 1.00 70.25 H new ATOM 0 HD2 TYR A 9 5.382 4.116 -10.803 1.00 71.24 H new ATOM 0 HE1 TYR A 9 5.334 -0.780 -10.317 1.00 45.41 H new ATOM 0 HE2 TYR A 9 3.267 2.885 -11.012 1.00 64.31 H new ATOM 0 HH TYR A 9 2.261 0.917 -10.974 1.00 53.31 H new ATOM 173 N LYS A 10 11.012 3.647 -9.947 1.00 41.03 N ATOM 174 CA LYS A 10 12.167 4.504 -10.186 1.00 50.42 C ATOM 175 C LYS A 10 13.370 3.683 -10.639 1.00 1.13 C ATOM 176 O LYS A 10 14.273 4.199 -11.298 1.00 30.30 O ATOM 177 CB LYS A 10 12.518 5.287 -8.919 1.00 11.12 C ATOM 178 CG LYS A 10 13.793 6.103 -9.041 1.00 41.14 C ATOM 179 CD LYS A 10 13.849 7.210 -8.002 1.00 55.44 C ATOM 180 CE LYS A 10 14.624 8.415 -8.513 1.00 10.33 C ATOM 181 NZ LYS A 10 13.872 9.154 -9.564 1.00 52.23 N ATOM 0 H LYS A 10 10.818 3.466 -8.962 1.00 41.03 H new ATOM 0 HA LYS A 10 11.909 5.205 -10.979 1.00 50.42 H new ATOM 0 HB2 LYS A 10 11.692 5.954 -8.674 1.00 11.12 H new ATOM 0 HB3 LYS A 10 12.621 4.589 -8.088 1.00 11.12 H new ATOM 0 HG2 LYS A 10 14.657 5.449 -8.924 1.00 41.14 H new ATOM 0 HG3 LYS A 10 13.854 6.536 -10.039 1.00 41.14 H new ATOM 0 HD2 LYS A 10 12.836 7.513 -7.737 1.00 55.44 H new ATOM 0 HD3 LYS A 10 14.317 6.834 -7.093 1.00 55.44 H new ATOM 0 HE2 LYS A 10 14.841 9.086 -7.682 1.00 10.33 H new ATOM 0 HE3 LYS A 10 15.582 8.086 -8.916 1.00 10.33 H new ATOM 0 HZ1 LYS A 10 14.248 10.120 -9.645 1.00 52.23 H new ATOM 0 HZ2 LYS A 10 13.977 8.664 -10.475 1.00 52.23 H new ATOM 0 HZ3 LYS A 10 12.865 9.195 -9.307 1.00 52.23 H new ATOM 195 N ASP A 11 13.375 2.404 -10.282 1.00 30.42 N ATOM 196 CA ASP A 11 14.466 1.510 -10.654 1.00 0.35 C ATOM 197 C ASP A 11 14.343 1.080 -12.112 1.00 21.11 C ATOM 198 O ASP A 11 15.346 0.878 -12.796 1.00 52.42 O ATOM 199 CB ASP A 11 14.478 0.280 -9.745 1.00 63.10 C ATOM 200 CG ASP A 11 15.399 0.450 -8.553 1.00 24.41 C ATOM 201 OD1 ASP A 11 15.540 1.593 -8.070 1.00 62.44 O ATOM 202 OD2 ASP A 11 15.980 -0.560 -8.103 1.00 24.50 O ATOM 0 H ASP A 11 12.636 1.962 -9.735 1.00 30.42 H new ATOM 0 HA ASP A 11 15.404 2.051 -10.532 1.00 0.35 H new ATOM 0 HB2 ASP A 11 13.466 0.082 -9.393 1.00 63.10 H new ATOM 0 HB3 ASP A 11 14.791 -0.591 -10.321 1.00 63.10 H new ATOM 207 N MET A 12 13.107 0.940 -12.580 1.00 42.11 N ATOM 208 CA MET A 12 12.854 0.534 -13.957 1.00 73.45 C ATOM 209 C MET A 12 12.907 1.734 -14.897 1.00 62.12 C ATOM 210 O MET A 12 13.184 1.590 -16.088 1.00 23.25 O ATOM 211 CB MET A 12 11.491 -0.154 -14.066 1.00 42.33 C ATOM 212 CG MET A 12 10.337 0.703 -13.571 1.00 22.45 C ATOM 213 SD MET A 12 8.741 -0.121 -13.733 1.00 25.14 S ATOM 214 CE MET A 12 8.577 -0.193 -15.515 1.00 23.43 C ATOM 0 H MET A 12 12.266 1.102 -12.026 1.00 42.11 H new ATOM 0 HA MET A 12 13.633 -0.169 -14.251 1.00 73.45 H new ATOM 0 HB2 MET A 12 11.312 -0.425 -15.107 1.00 42.33 H new ATOM 0 HB3 MET A 12 11.515 -1.082 -13.495 1.00 42.33 H new ATOM 0 HG2 MET A 12 10.504 0.961 -12.525 1.00 22.45 H new ATOM 0 HG3 MET A 12 10.317 1.638 -14.131 1.00 22.45 H new ATOM 0 HE1 MET A 12 7.613 0.222 -15.809 1.00 23.43 H new ATOM 0 HE2 MET A 12 9.377 0.385 -15.978 1.00 23.43 H new ATOM 0 HE3 MET A 12 8.641 -1.230 -15.845 1.00 23.43 H new ATOM 224 N MET A 13 12.640 2.917 -14.354 1.00 40.23 N ATOM 225 CA MET A 13 12.659 4.142 -15.145 1.00 40.23 C ATOM 226 C MET A 13 14.088 4.534 -15.507 1.00 63.42 C ATOM 227 O MET A 13 14.309 5.417 -16.336 1.00 21.42 O ATOM 228 CB MET A 13 11.985 5.281 -14.378 1.00 31.15 C ATOM 229 CG MET A 13 10.537 5.512 -14.780 1.00 24.20 C ATOM 230 SD MET A 13 10.137 7.261 -14.960 1.00 60.55 S ATOM 231 CE MET A 13 8.667 7.378 -13.943 1.00 44.24 C ATOM 0 H MET A 13 12.408 3.053 -13.370 1.00 40.23 H new ATOM 0 HA MET A 13 12.107 3.957 -16.067 1.00 40.23 H new ATOM 0 HB2 MET A 13 12.027 5.064 -13.311 1.00 31.15 H new ATOM 0 HB3 MET A 13 12.549 6.200 -14.539 1.00 31.15 H new ATOM 0 HG2 MET A 13 10.339 4.999 -15.721 1.00 24.20 H new ATOM 0 HG3 MET A 13 9.881 5.068 -14.031 1.00 24.20 H new ATOM 0 HE1 MET A 13 8.298 8.404 -13.953 1.00 44.24 H new ATOM 0 HE2 MET A 13 7.899 6.712 -14.336 1.00 44.24 H new ATOM 0 HE3 MET A 13 8.908 7.089 -12.920 1.00 44.24 H new HETATM 241 N SEP A 14 15.055 3.871 -14.880 1.00 43.14 N HETATM 242 CA SEP A 14 16.463 4.153 -15.134 1.00 4.12 C HETATM 243 CB SEP A 14 17.258 4.107 -13.827 1.00 73.21 C HETATM 244 OG SEP A 14 18.634 4.355 -14.058 1.00 33.33 O HETATM 245 C SEP A 14 17.046 3.157 -16.132 1.00 31.12 C HETATM 246 O SEP A 14 17.922 3.498 -16.925 1.00 43.31 O HETATM 0 HB3 SEP A 14 16.864 4.848 -13.132 1.00 73.21 H new HETATM 0 HB2 SEP A 14 17.135 3.131 -13.357 1.00 73.21 H new HETATM 0 HA SEP A 14 16.536 5.153 -15.561 1.00 4.12 H new HETATM 0 H SEP A 14 14.736 3.681 -13.930 1.00 43.14 H new ATOM 251 N GLU A 15 16.551 1.924 -16.085 1.00 24.23 N ATOM 252 CA GLU A 15 17.023 0.877 -16.984 1.00 43.50 C ATOM 253 C GLU A 15 16.190 0.842 -18.262 1.00 22.10 C ATOM 254 O GLU A 15 16.716 0.628 -19.353 1.00 44.33 O ATOM 255 CB GLU A 15 16.970 -0.485 -16.289 1.00 43.15 C ATOM 256 CG GLU A 15 18.139 -0.736 -15.352 1.00 2.13 C ATOM 257 CD GLU A 15 18.365 -2.211 -15.083 1.00 62.10 C ATOM 258 OE1 GLU A 15 17.786 -3.043 -15.812 1.00 30.11 O ATOM 259 OE2 GLU A 15 19.122 -2.533 -14.143 1.00 61.02 O ATOM 0 H GLU A 15 15.824 1.626 -15.435 1.00 24.23 H new ATOM 0 HA GLU A 15 18.056 1.100 -17.250 1.00 43.50 H new ATOM 0 HB2 GLU A 15 16.040 -0.560 -15.725 1.00 43.15 H new ATOM 0 HB3 GLU A 15 16.947 -1.269 -17.046 1.00 43.15 H new ATOM 0 HG2 GLU A 15 19.044 -0.306 -15.782 1.00 2.13 H new ATOM 0 HG3 GLU A 15 17.960 -0.222 -14.408 1.00 2.13 H new ATOM 266 N GLY A 16 14.885 1.052 -18.117 1.00 43.40 N ATOM 267 CA GLY A 16 14.000 1.040 -19.267 1.00 34.44 C ATOM 268 C GLY A 16 14.073 -0.262 -20.040 1.00 52.35 C ATOM 269 O GLY A 16 13.726 -0.311 -21.220 1.00 4.01 O ATOM 0 H GLY A 16 14.425 1.230 -17.224 1.00 43.40 H new ATOM 0 HA2 GLY A 16 12.975 1.205 -18.935 1.00 34.44 H new ATOM 0 HA3 GLY A 16 14.258 1.867 -19.929 1.00 34.44 H new ATOM 273 N GLY A 17 14.527 -1.320 -19.375 1.00 50.42 N ATOM 274 CA GLY A 17 14.638 -2.613 -20.025 1.00 2.44 C ATOM 275 C GLY A 17 16.054 -3.153 -20.002 1.00 43.21 C ATOM 276 O GLY A 17 16.352 -4.147 -19.340 1.00 32.03 O ATOM 0 H GLY A 17 14.820 -1.305 -18.398 1.00 50.42 H new ATOM 0 HA2 GLY A 17 13.974 -3.323 -19.532 1.00 2.44 H new ATOM 0 HA3 GLY A 17 14.302 -2.527 -21.058 1.00 2.44 H new ATOM 280 N PRO A 18 16.956 -2.490 -20.742 1.00 23.44 N ATOM 281 CA PRO A 18 18.364 -2.893 -20.821 1.00 54.14 C ATOM 282 C PRO A 18 19.111 -2.650 -19.515 1.00 1.32 C ATOM 283 O PRO A 18 18.585 -2.060 -18.571 1.00 53.40 O ATOM 284 CB PRO A 18 18.925 -2.002 -21.932 1.00 51.04 C ATOM 285 CG PRO A 18 18.039 -0.804 -21.941 1.00 62.00 C ATOM 286 CD PRO A 18 16.672 -1.297 -21.556 1.00 72.23 C ATOM 0 HA PRO A 18 18.473 -3.960 -21.015 1.00 54.14 H new ATOM 0 HB2 PRO A 18 19.961 -1.727 -21.734 1.00 51.04 H new ATOM 0 HB3 PRO A 18 18.910 -2.513 -22.895 1.00 51.04 H new ATOM 0 HG2 PRO A 18 18.394 -0.051 -21.238 1.00 62.00 H new ATOM 0 HG3 PRO A 18 18.023 -0.338 -22.926 1.00 62.00 H new ATOM 0 HD2 PRO A 18 16.119 -0.547 -20.990 1.00 72.23 H new ATOM 0 HD3 PRO A 18 16.072 -1.542 -22.432 1.00 72.23 H new ATOM 294 N PRO A 19 20.368 -3.114 -19.456 1.00 1.20 N ATOM 295 CA PRO A 19 21.215 -2.957 -18.270 1.00 21.22 C ATOM 296 C PRO A 19 21.635 -1.509 -18.045 1.00 2.24 C ATOM 297 O PRO A 19 22.819 -1.179 -18.107 1.00 13.40 O ATOM 298 CB PRO A 19 22.435 -3.825 -18.588 1.00 45.43 C ATOM 299 CG PRO A 19 22.488 -3.872 -20.076 1.00 63.34 C ATOM 300 CD PRO A 19 21.060 -3.827 -20.543 1.00 54.32 C ATOM 0 HA PRO A 19 20.695 -3.247 -17.357 1.00 21.22 H new ATOM 0 HB2 PRO A 19 23.346 -3.395 -18.173 1.00 45.43 H new ATOM 0 HB3 PRO A 19 22.332 -4.824 -18.164 1.00 45.43 H new ATOM 0 HG2 PRO A 19 23.055 -3.030 -20.473 1.00 63.34 H new ATOM 0 HG3 PRO A 19 22.983 -4.780 -20.420 1.00 63.34 H new ATOM 0 HD2 PRO A 19 20.964 -3.301 -21.493 1.00 54.32 H new ATOM 0 HD3 PRO A 19 20.653 -4.828 -20.690 1.00 54.32 H new ATOM 308 N GLY A 20 20.657 -0.647 -17.782 1.00 31.52 N ATOM 309 CA GLY A 20 20.946 0.756 -17.551 1.00 21.21 C ATOM 310 C GLY A 20 21.423 1.463 -18.804 1.00 13.32 C ATOM 311 O GLY A 20 22.377 2.239 -18.762 1.00 12.44 O ATOM 0 H GLY A 20 19.669 -0.896 -17.725 1.00 31.52 H new ATOM 0 HA2 GLY A 20 20.050 1.252 -17.176 1.00 21.21 H new ATOM 0 HA3 GLY A 20 21.707 0.844 -16.776 1.00 21.21 H new ATOM 315 N ALA A 21 20.758 1.194 -19.923 1.00 10.03 N ATOM 316 CA ALA A 21 21.119 1.811 -21.193 1.00 60.10 C ATOM 317 C ALA A 21 20.244 3.026 -21.481 1.00 44.33 C ATOM 318 O ALA A 21 20.720 4.161 -21.466 1.00 53.22 O ATOM 319 CB ALA A 21 21.007 0.798 -22.323 1.00 32.45 C ATOM 0 H ALA A 21 19.966 0.553 -19.975 1.00 10.03 H new ATOM 0 HA ALA A 21 22.153 2.149 -21.124 1.00 60.10 H new ATOM 0 HB1 ALA A 21 21.280 1.273 -23.266 1.00 32.45 H new ATOM 0 HB2 ALA A 21 21.679 -0.038 -22.130 1.00 32.45 H new ATOM 0 HB3 ALA A 21 19.982 0.433 -22.384 1.00 32.45 H new ATOM 325 N GLU A 22 18.965 2.780 -21.744 1.00 52.02 N ATOM 326 CA GLU A 22 18.025 3.856 -22.038 1.00 21.35 C ATOM 327 C GLU A 22 16.944 3.941 -20.964 1.00 52.32 C ATOM 328 O GLU A 22 16.522 2.937 -20.391 1.00 31.22 O ATOM 329 CB GLU A 22 17.382 3.641 -23.409 1.00 52.12 C ATOM 330 CG GLU A 22 18.312 3.945 -24.572 1.00 14.12 C ATOM 331 CD GLU A 22 18.147 2.969 -25.721 1.00 1.51 C ATOM 332 OE1 GLU A 22 17.144 3.084 -26.456 1.00 61.24 O ATOM 333 OE2 GLU A 22 19.020 2.092 -25.885 1.00 2.03 O ATOM 0 H GLU A 22 18.556 1.846 -21.760 1.00 52.02 H new ATOM 0 HA GLU A 22 18.578 4.795 -22.048 1.00 21.35 H new ATOM 0 HB2 GLU A 22 17.045 2.607 -23.485 1.00 52.12 H new ATOM 0 HB3 GLU A 22 16.496 4.271 -23.489 1.00 52.12 H new ATOM 0 HG2 GLU A 22 18.122 4.957 -24.930 1.00 14.12 H new ATOM 0 HG3 GLU A 22 19.344 3.919 -24.223 1.00 14.12 H new ATOM 340 N PRO A 23 16.484 5.170 -20.685 1.00 20.02 N ATOM 341 CA PRO A 23 15.446 5.417 -19.679 1.00 44.22 C ATOM 342 C PRO A 23 14.080 4.899 -20.116 1.00 65.02 C ATOM 343 O PRO A 23 13.677 5.079 -21.265 1.00 5.01 O ATOM 344 CB PRO A 23 15.426 6.943 -19.558 1.00 52.05 C ATOM 345 CG PRO A 23 15.938 7.434 -20.868 1.00 64.44 C ATOM 346 CD PRO A 23 16.941 6.412 -21.329 1.00 44.53 C ATOM 0 HA PRO A 23 15.657 4.904 -18.741 1.00 44.22 H new ATOM 0 HB2 PRO A 23 14.419 7.311 -19.363 1.00 52.05 H new ATOM 0 HB3 PRO A 23 16.054 7.283 -18.735 1.00 52.05 H new ATOM 0 HG2 PRO A 23 15.128 7.539 -21.589 1.00 64.44 H new ATOM 0 HG3 PRO A 23 16.401 8.415 -20.763 1.00 64.44 H new ATOM 0 HD2 PRO A 23 16.951 6.321 -22.415 1.00 44.53 H new ATOM 0 HD3 PRO A 23 17.953 6.675 -21.021 1.00 44.53 H new ATOM 354 N GLN A 24 13.373 4.256 -19.193 1.00 25.24 N ATOM 355 CA GLN A 24 12.053 3.712 -19.484 1.00 75.31 C ATOM 356 C GLN A 24 11.357 4.523 -20.572 1.00 44.33 C ATOM 357 O GLN A 24 11.055 5.702 -20.385 1.00 4.53 O ATOM 358 CB GLN A 24 11.194 3.694 -18.218 1.00 64.40 C ATOM 359 CG GLN A 24 9.713 3.484 -18.490 1.00 25.13 C ATOM 360 CD GLN A 24 9.430 2.177 -19.203 1.00 64.50 C ATOM 361 OE1 GLN A 24 9.818 1.989 -20.357 1.00 33.02 O ATOM 362 NE2 GLN A 24 8.752 1.263 -18.519 1.00 14.35 N ATOM 0 H GLN A 24 13.693 4.099 -18.237 1.00 25.24 H new ATOM 0 HA GLN A 24 12.181 2.691 -19.843 1.00 75.31 H new ATOM 0 HB2 GLN A 24 11.550 2.902 -17.559 1.00 64.40 H new ATOM 0 HB3 GLN A 24 11.327 4.636 -17.685 1.00 64.40 H new ATOM 0 HG2 GLN A 24 9.168 3.504 -17.546 1.00 25.13 H new ATOM 0 HG3 GLN A 24 9.337 4.311 -19.093 1.00 25.13 H new ATOM 0 HE21 GLN A 24 8.450 1.460 -17.565 1.00 14.35 H new ATOM 0 HE22 GLN A 24 8.534 0.364 -18.947 1.00 14.35 H new TER 371 GLN A 24