USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 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+ 176:sc= -4.16! (180deg=-4.19!) 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= -0.19 X(o=-0.19,f=-0.032) 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 -157:sc= -0.0354 (180deg=-1.02) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0808 X(o=-0.081,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.669 0.472 -0.477 1.00 15.33 N ATOM 2 CA LYS A 1 1.478 0.438 -1.689 1.00 52.41 C ATOM 3 C LYS A 1 2.480 1.589 -1.707 1.00 35.40 C ATOM 4 O LYS A 1 3.565 1.471 -2.277 1.00 3.03 O ATOM 5 CB LYS A 1 0.581 0.509 -2.927 1.00 45.44 C ATOM 6 CG LYS A 1 -0.885 0.736 -2.604 1.00 52.45 C ATOM 7 CD LYS A 1 -1.142 2.163 -2.150 1.00 3.41 C ATOM 8 CE LYS A 1 -2.606 2.545 -2.309 1.00 65.53 C ATOM 9 NZ LYS A 1 -2.892 3.089 -3.665 1.00 54.13 N ATOM 0 H1 LYS A 1 -0.050 -0.279 -0.518 1.00 15.33 H new ATOM 0 H2 LYS A 1 1.279 0.322 0.352 1.00 15.33 H new ATOM 0 H3 LYS A 1 0.200 1.397 -0.399 1.00 15.33 H new ATOM 0 HA LYS A 1 2.031 -0.501 -1.701 1.00 52.41 H new ATOM 0 HB2 LYS A 1 0.931 1.314 -3.573 1.00 45.44 H new ATOM 0 HB3 LYS A 1 0.681 -0.418 -3.491 1.00 45.44 H new ATOM 0 HG2 LYS A 1 -1.490 0.519 -3.484 1.00 52.45 H new ATOM 0 HG3 LYS A 1 -1.198 0.043 -1.823 1.00 52.45 H new ATOM 0 HD2 LYS A 1 -0.848 2.272 -1.106 1.00 3.41 H new ATOM 0 HD3 LYS A 1 -0.522 2.847 -2.729 1.00 3.41 H new ATOM 0 HE2 LYS A 1 -3.231 1.671 -2.129 1.00 65.53 H new ATOM 0 HE3 LYS A 1 -2.872 3.287 -1.556 1.00 65.53 H new ATOM 0 HZ1 LYS A 1 -3.900 3.338 -3.734 1.00 54.13 H new ATOM 0 HZ2 LYS A 1 -2.314 3.938 -3.827 1.00 54.13 H new ATOM 0 HZ3 LYS A 1 -2.663 2.372 -4.382 1.00 54.13 H new ATOM 23 N LEU A 2 2.109 2.699 -1.079 1.00 42.22 N ATOM 24 CA LEU A 2 2.976 3.871 -1.022 1.00 24.14 C ATOM 25 C LEU A 2 4.374 3.491 -0.542 1.00 53.21 C ATOM 26 O LEU A 2 4.577 3.188 0.633 1.00 50.42 O ATOM 27 CB LEU A 2 2.376 4.929 -0.094 1.00 24.22 C ATOM 28 CG LEU A 2 1.267 5.795 -0.692 1.00 24.00 C ATOM 29 CD1 LEU A 2 0.276 4.936 -1.461 1.00 54.33 C ATOM 30 CD2 LEU A 2 0.559 6.583 0.400 1.00 54.11 C ATOM 0 H LEU A 2 1.214 2.812 -0.602 1.00 42.22 H new ATOM 0 HA LEU A 2 3.056 4.283 -2.028 1.00 24.14 H new ATOM 0 HB2 LEU A 2 1.981 4.427 0.789 1.00 24.22 H new ATOM 0 HB3 LEU A 2 3.179 5.584 0.244 1.00 24.22 H new ATOM 0 HG LEU A 2 1.719 6.502 -1.387 1.00 24.00 H new ATOM 0 HD11 LEU A 2 -0.506 5.569 -1.880 1.00 54.33 H new ATOM 0 HD12 LEU A 2 0.794 4.417 -2.268 1.00 54.33 H new ATOM 0 HD13 LEU A 2 -0.171 4.205 -0.788 1.00 54.33 H new ATOM 0 HD21 LEU A 2 -0.227 7.194 -0.044 1.00 54.11 H new ATOM 0 HD22 LEU A 2 0.120 5.893 1.120 1.00 54.11 H new ATOM 0 HD23 LEU A 2 1.277 7.228 0.907 1.00 54.11 H new ATOM 42 N GLY A 3 5.335 3.512 -1.460 1.00 61.35 N ATOM 43 CA GLY A 3 6.702 3.170 -1.112 1.00 34.43 C ATOM 44 C GLY A 3 7.181 1.913 -1.810 1.00 31.50 C ATOM 45 O GLY A 3 8.383 1.711 -1.987 1.00 14.54 O ATOM 0 H GLY A 3 5.191 3.760 -2.439 1.00 61.35 H new ATOM 0 HA2 GLY A 3 7.359 4.000 -1.374 1.00 34.43 H new ATOM 0 HA3 GLY A 3 6.776 3.033 -0.033 1.00 34.43 H new ATOM 49 N PHE A 4 6.240 1.063 -2.207 1.00 74.41 N ATOM 50 CA PHE A 4 6.572 -0.183 -2.888 1.00 24.44 C ATOM 51 C PHE A 4 6.712 0.038 -4.391 1.00 2.52 C ATOM 52 O PHE A 4 7.661 -0.438 -5.014 1.00 41.44 O ATOM 53 CB PHE A 4 5.500 -1.241 -2.614 1.00 45.53 C ATOM 54 CG PHE A 4 4.705 -1.616 -3.832 1.00 33.04 C ATOM 55 CD1 PHE A 4 5.181 -2.566 -4.720 1.00 75.55 C ATOM 56 CD2 PHE A 4 3.481 -1.019 -4.087 1.00 33.04 C ATOM 57 CE1 PHE A 4 4.451 -2.913 -5.842 1.00 35.13 C ATOM 58 CE2 PHE A 4 2.746 -1.362 -5.206 1.00 50.01 C ATOM 59 CZ PHE A 4 3.231 -2.311 -6.084 1.00 62.12 C ATOM 0 H PHE A 4 5.241 1.214 -2.069 1.00 74.41 H new ATOM 0 HA PHE A 4 7.528 -0.535 -2.500 1.00 24.44 H new ATOM 0 HB2 PHE A 4 5.977 -2.135 -2.212 1.00 45.53 H new ATOM 0 HB3 PHE A 4 4.821 -0.869 -1.847 1.00 45.53 H new ATOM 0 HD1 PHE A 4 6.133 -3.041 -4.534 1.00 75.55 H new ATOM 0 HD2 PHE A 4 3.097 -0.277 -3.403 1.00 33.04 H new ATOM 0 HE1 PHE A 4 4.834 -3.654 -6.528 1.00 35.13 H new ATOM 0 HE2 PHE A 4 1.794 -0.888 -5.393 1.00 50.01 H new ATOM 0 HZ PHE A 4 2.658 -2.582 -6.958 1.00 62.12 H new ATOM 69 N PHE A 5 5.760 0.764 -4.967 1.00 13.42 N ATOM 70 CA PHE A 5 5.775 1.049 -6.397 1.00 73.20 C ATOM 71 C PHE A 5 6.704 2.218 -6.709 1.00 61.03 C ATOM 72 O PHE A 5 7.250 2.316 -7.809 1.00 1.05 O ATOM 73 CB PHE A 5 4.361 1.360 -6.891 1.00 53.54 C ATOM 74 CG PHE A 5 3.743 2.557 -6.226 1.00 44.55 C ATOM 75 CD1 PHE A 5 3.933 3.829 -6.744 1.00 22.41 C ATOM 76 CD2 PHE A 5 2.974 2.411 -5.084 1.00 12.44 C ATOM 77 CE1 PHE A 5 3.366 4.932 -6.135 1.00 3.33 C ATOM 78 CE2 PHE A 5 2.404 3.511 -4.470 1.00 41.23 C ATOM 79 CZ PHE A 5 2.602 4.773 -4.996 1.00 14.33 C ATOM 0 H PHE A 5 4.968 1.166 -4.465 1.00 13.42 H new ATOM 0 HA PHE A 5 6.147 0.165 -6.915 1.00 73.20 H new ATOM 0 HB2 PHE A 5 4.390 1.527 -7.968 1.00 53.54 H new ATOM 0 HB3 PHE A 5 3.726 0.491 -6.720 1.00 53.54 H new ATOM 0 HD1 PHE A 5 4.531 3.959 -7.634 1.00 22.41 H new ATOM 0 HD2 PHE A 5 2.818 1.427 -4.668 1.00 12.44 H new ATOM 0 HE1 PHE A 5 3.520 5.917 -6.549 1.00 3.33 H new ATOM 0 HE2 PHE A 5 1.805 3.384 -3.580 1.00 41.23 H new ATOM 0 HZ PHE A 5 2.160 5.634 -4.517 1.00 14.33 H new ATOM 89 N LYS A 6 6.879 3.104 -5.734 1.00 71.34 N ATOM 90 CA LYS A 6 7.742 4.267 -5.902 1.00 60.24 C ATOM 91 C LYS A 6 9.200 3.845 -6.057 1.00 73.20 C ATOM 92 O LYS A 6 9.952 4.446 -6.824 1.00 54.13 O ATOM 93 CB LYS A 6 7.598 5.212 -4.707 1.00 75.43 C ATOM 94 CG LYS A 6 7.297 6.648 -5.100 1.00 71.31 C ATOM 95 CD LYS A 6 5.960 6.763 -5.813 1.00 61.42 C ATOM 96 CE LYS A 6 5.713 8.179 -6.309 1.00 13.22 C ATOM 97 NZ LYS A 6 4.622 8.850 -5.549 1.00 74.01 N ATOM 0 H LYS A 6 6.434 3.038 -4.819 1.00 71.34 H new ATOM 0 HA LYS A 6 7.434 4.788 -6.809 1.00 60.24 H new ATOM 0 HB2 LYS A 6 6.801 4.847 -4.060 1.00 75.43 H new ATOM 0 HB3 LYS A 6 8.518 5.189 -4.123 1.00 75.43 H new ATOM 0 HG2 LYS A 6 7.290 7.276 -4.209 1.00 71.31 H new ATOM 0 HG3 LYS A 6 8.089 7.022 -5.748 1.00 71.31 H new ATOM 0 HD2 LYS A 6 5.935 6.072 -6.655 1.00 61.42 H new ATOM 0 HD3 LYS A 6 5.159 6.469 -5.135 1.00 61.42 H new ATOM 0 HE2 LYS A 6 6.630 8.761 -6.218 1.00 13.22 H new ATOM 0 HE3 LYS A 6 5.456 8.153 -7.368 1.00 13.22 H new ATOM 0 HZ1 LYS A 6 4.484 9.813 -5.917 1.00 74.01 H new ATOM 0 HZ2 LYS A 6 3.740 8.309 -5.656 1.00 74.01 H new ATOM 0 HZ3 LYS A 6 4.879 8.898 -4.542 1.00 74.01 H new ATOM 111 N ARG A 7 9.592 2.807 -5.325 1.00 15.33 N ATOM 112 CA ARG A 7 10.959 2.305 -5.381 1.00 41.33 C ATOM 113 C ARG A 7 11.144 1.364 -6.568 1.00 41.21 C ATOM 114 O ARG A 7 12.221 1.301 -7.159 1.00 45.15 O ATOM 115 CB ARG A 7 11.313 1.580 -4.082 1.00 31.04 C ATOM 116 CG ARG A 7 12.610 2.059 -3.450 1.00 51.14 C ATOM 117 CD ARG A 7 13.788 1.881 -4.395 1.00 42.31 C ATOM 118 NE ARG A 7 15.034 2.375 -3.815 1.00 22.42 N ATOM 119 CZ ARG A 7 15.739 1.705 -2.909 1.00 51.23 C ATOM 120 NH1 ARG A 7 15.322 0.521 -2.483 1.00 63.34 N ATOM 121 NH2 ARG A 7 16.863 2.220 -2.428 1.00 42.24 N ATOM 0 H ARG A 7 8.982 2.297 -4.686 1.00 15.33 H new ATOM 0 HA ARG A 7 11.627 3.157 -5.507 1.00 41.33 H new ATOM 0 HB2 ARG A 7 10.500 1.714 -3.368 1.00 31.04 H new ATOM 0 HB3 ARG A 7 11.389 0.511 -4.282 1.00 31.04 H new ATOM 0 HG2 ARG A 7 12.517 3.110 -3.177 1.00 51.14 H new ATOM 0 HG3 ARG A 7 12.794 1.505 -2.529 1.00 51.14 H new ATOM 0 HD2 ARG A 7 13.897 0.825 -4.643 1.00 42.31 H new ATOM 0 HD3 ARG A 7 13.588 2.409 -5.327 1.00 42.31 H new ATOM 0 HE ARG A 7 15.382 3.283 -4.122 1.00 22.42 H new ATOM 0 HH11 ARG A 7 14.458 0.122 -2.851 1.00 63.34 H new ATOM 0 HH12 ARG A 7 15.865 0.009 -1.788 1.00 63.34 H new ATOM 0 HH21 ARG A 7 17.187 3.131 -2.753 1.00 42.24 H new ATOM 0 HH22 ARG A 7 17.403 1.705 -1.733 1.00 42.24 H new ATOM 135 N GLN A 8 10.086 0.635 -6.909 1.00 44.32 N ATOM 136 CA GLN A 8 10.133 -0.303 -8.024 1.00 64.03 C ATOM 137 C GLN A 8 10.005 0.428 -9.357 1.00 21.03 C ATOM 138 O GLN A 8 10.430 -0.077 -10.396 1.00 52.44 O ATOM 139 CB GLN A 8 9.020 -1.343 -7.890 1.00 72.15 C ATOM 140 CG GLN A 8 9.459 -2.754 -8.246 1.00 64.31 C ATOM 141 CD GLN A 8 9.729 -3.607 -7.022 1.00 72.53 C ATOM 142 OE1 GLN A 8 10.805 -4.188 -6.881 1.00 5.12 O ATOM 143 NE2 GLN A 8 8.749 -3.688 -6.129 1.00 44.02 N ATOM 0 H GLN A 8 9.187 0.676 -6.429 1.00 44.32 H new ATOM 0 HA GLN A 8 11.098 -0.809 -8.000 1.00 64.03 H new ATOM 0 HB2 GLN A 8 8.648 -1.335 -6.865 1.00 72.15 H new ATOM 0 HB3 GLN A 8 8.188 -1.057 -8.533 1.00 72.15 H new ATOM 0 HG2 GLN A 8 8.687 -3.229 -8.852 1.00 64.31 H new ATOM 0 HG3 GLN A 8 10.360 -2.707 -8.857 1.00 64.31 H new ATOM 0 HE21 GLN A 8 7.873 -3.190 -6.286 1.00 44.02 H new ATOM 0 HE22 GLN A 8 8.872 -4.249 -5.286 1.00 44.02 H new ATOM 152 N TYR A 9 9.417 1.618 -9.318 1.00 50.33 N ATOM 153 CA TYR A 9 9.230 2.418 -10.523 1.00 62.23 C ATOM 154 C TYR A 9 10.486 3.222 -10.843 1.00 42.54 C ATOM 155 O TYR A 9 10.820 3.438 -12.009 1.00 10.44 O ATOM 156 CB TYR A 9 8.037 3.360 -10.356 1.00 35.52 C ATOM 157 CG TYR A 9 6.699 2.686 -10.567 1.00 65.14 C ATOM 158 CD1 TYR A 9 6.565 1.309 -10.437 1.00 11.13 C ATOM 159 CD2 TYR A 9 5.571 3.426 -10.899 1.00 22.22 C ATOM 160 CE1 TYR A 9 5.345 0.689 -10.630 1.00 5.13 C ATOM 161 CE2 TYR A 9 4.348 2.814 -11.092 1.00 54.52 C ATOM 162 CZ TYR A 9 4.240 1.446 -10.957 1.00 12.13 C ATOM 163 OH TYR A 9 3.023 0.833 -11.150 1.00 0.21 O ATOM 0 H TYR A 9 9.062 2.050 -8.465 1.00 50.33 H new ATOM 0 HA TYR A 9 9.034 1.738 -11.352 1.00 62.23 H new ATOM 0 HB2 TYR A 9 8.063 3.792 -9.356 1.00 35.52 H new ATOM 0 HB3 TYR A 9 8.134 4.185 -11.062 1.00 35.52 H new ATOM 0 HD1 TYR A 9 7.429 0.713 -10.181 1.00 11.13 H new ATOM 0 HD2 TYR A 9 5.652 4.497 -11.008 1.00 22.22 H new ATOM 0 HE1 TYR A 9 5.258 -0.382 -10.525 1.00 5.13 H new ATOM 0 HE2 TYR A 9 3.480 3.404 -11.347 1.00 54.52 H new ATOM 0 HH TYR A 9 2.348 1.508 -11.373 1.00 0.21 H new ATOM 173 N LYS A 10 11.180 3.664 -9.800 1.00 31.23 N ATOM 174 CA LYS A 10 12.401 4.443 -9.966 1.00 51.32 C ATOM 175 C LYS A 10 13.578 3.541 -10.325 1.00 14.33 C ATOM 176 O LYS A 10 14.557 3.990 -10.920 1.00 2.41 O ATOM 177 CB LYS A 10 12.712 5.221 -8.686 1.00 4.23 C ATOM 178 CG LYS A 10 11.866 6.470 -8.511 1.00 53.15 C ATOM 179 CD LYS A 10 12.169 7.170 -7.198 1.00 12.55 C ATOM 180 CE LYS A 10 13.128 8.334 -7.394 1.00 44.05 C ATOM 181 NZ LYS A 10 12.512 9.633 -7.006 1.00 64.11 N ATOM 0 H LYS A 10 10.917 3.496 -8.829 1.00 31.23 H new ATOM 0 HA LYS A 10 12.244 5.148 -10.783 1.00 51.32 H new ATOM 0 HB2 LYS A 10 12.560 4.567 -7.828 1.00 4.23 H new ATOM 0 HB3 LYS A 10 13.765 5.503 -8.689 1.00 4.23 H new ATOM 0 HG2 LYS A 10 12.050 7.154 -9.340 1.00 53.15 H new ATOM 0 HG3 LYS A 10 10.810 6.203 -8.546 1.00 53.15 H new ATOM 0 HD2 LYS A 10 11.241 7.532 -6.755 1.00 12.55 H new ATOM 0 HD3 LYS A 10 12.600 6.457 -6.495 1.00 12.55 H new ATOM 0 HE2 LYS A 10 14.027 8.167 -6.801 1.00 44.05 H new ATOM 0 HE3 LYS A 10 13.438 8.377 -8.438 1.00 44.05 H new ATOM 0 HZ1 LYS A 10 13.198 10.401 -7.154 1.00 64.11 H new ATOM 0 HZ2 LYS A 10 11.668 9.805 -7.589 1.00 64.11 H new ATOM 0 HZ3 LYS A 10 12.239 9.602 -6.003 1.00 64.11 H new ATOM 195 N ASP A 11 13.474 2.268 -9.960 1.00 54.21 N ATOM 196 CA ASP A 11 14.528 1.302 -10.246 1.00 4.53 C ATOM 197 C ASP A 11 14.431 0.800 -11.683 1.00 14.22 C ATOM 198 O ASP A 11 15.443 0.517 -12.322 1.00 5.21 O ATOM 199 CB ASP A 11 14.447 0.124 -9.274 1.00 3.31 C ATOM 200 CG ASP A 11 15.138 0.413 -7.956 1.00 22.45 C ATOM 201 OD1 ASP A 11 15.214 1.599 -7.572 1.00 34.22 O ATOM 202 OD2 ASP A 11 15.603 -0.548 -7.307 1.00 73.01 O ATOM 0 H ASP A 11 12.670 1.881 -9.465 1.00 54.21 H new ATOM 0 HA ASP A 11 15.488 1.802 -10.120 1.00 4.53 H new ATOM 0 HB2 ASP A 11 13.401 -0.118 -9.087 1.00 3.31 H new ATOM 0 HB3 ASP A 11 14.900 -0.754 -9.734 1.00 3.31 H new ATOM 207 N MET A 12 13.205 0.691 -12.184 1.00 15.10 N ATOM 208 CA MET A 12 12.975 0.223 -13.546 1.00 31.21 C ATOM 209 C MET A 12 13.179 1.352 -14.551 1.00 11.13 C ATOM 210 O MET A 12 13.661 1.128 -15.661 1.00 33.03 O ATOM 211 CB MET A 12 11.561 -0.347 -13.681 1.00 4.43 C ATOM 212 CG MET A 12 11.533 -1.833 -13.997 1.00 75.02 C ATOM 213 SD MET A 12 9.857 -2.495 -14.070 1.00 60.30 S ATOM 214 CE MET A 12 9.386 -2.415 -12.344 1.00 20.12 C ATOM 0 H MET A 12 12.356 0.920 -11.668 1.00 15.10 H new ATOM 0 HA MET A 12 13.698 -0.564 -13.760 1.00 31.21 H new ATOM 0 HB2 MET A 12 11.017 -0.171 -12.753 1.00 4.43 H new ATOM 0 HB3 MET A 12 11.034 0.193 -14.467 1.00 4.43 H new ATOM 0 HG2 MET A 12 12.030 -2.007 -14.951 1.00 75.02 H new ATOM 0 HG3 MET A 12 12.100 -2.373 -13.239 1.00 75.02 H new ATOM 0 HE1 MET A 12 8.587 -3.131 -12.151 1.00 20.12 H new ATOM 0 HE2 MET A 12 10.247 -2.655 -11.720 1.00 20.12 H new ATOM 0 HE3 MET A 12 9.037 -1.410 -12.108 1.00 20.12 H new ATOM 224 N MET A 13 12.809 2.565 -14.154 1.00 14.30 N ATOM 225 CA MET A 13 12.952 3.729 -15.021 1.00 3.34 C ATOM 226 C MET A 13 14.422 4.092 -15.204 1.00 44.32 C ATOM 227 O MET A 13 14.758 4.986 -15.981 1.00 65.01 O ATOM 228 CB MET A 13 12.189 4.921 -14.440 1.00 42.40 C ATOM 229 CG MET A 13 10.690 4.859 -14.681 1.00 74.20 C ATOM 230 SD MET A 13 9.776 6.056 -13.690 1.00 2.42 S ATOM 231 CE MET A 13 8.577 6.640 -14.885 1.00 14.32 C ATOM 0 H MET A 13 12.408 2.768 -13.238 1.00 14.30 H new ATOM 0 HA MET A 13 12.533 3.479 -15.996 1.00 3.34 H new ATOM 0 HB2 MET A 13 12.374 4.972 -13.367 1.00 42.40 H new ATOM 0 HB3 MET A 13 12.581 5.840 -14.876 1.00 42.40 H new ATOM 0 HG2 MET A 13 10.488 5.038 -15.737 1.00 74.20 H new ATOM 0 HG3 MET A 13 10.331 3.855 -14.454 1.00 74.20 H new ATOM 0 HE1 MET A 13 7.935 7.389 -14.421 1.00 14.32 H new ATOM 0 HE2 MET A 13 9.096 7.084 -15.734 1.00 14.32 H new ATOM 0 HE3 MET A 13 7.968 5.803 -15.228 1.00 14.32 H new HETATM 241 N SEP A 14 15.294 3.394 -14.484 1.00 23.30 N HETATM 242 CA SEP A 14 16.728 3.646 -14.565 1.00 23.23 C HETATM 243 CB SEP A 14 17.397 3.343 -13.223 1.00 22.44 C HETATM 244 OG SEP A 14 18.610 4.062 -13.083 1.00 63.35 O HETATM 245 C SEP A 14 17.367 2.804 -15.666 1.00 14.14 C HETATM 246 O SEP A 14 18.232 3.278 -16.400 1.00 42.44 O HETATM 0 HB3 SEP A 14 16.720 3.603 -12.409 1.00 22.44 H new HETATM 0 HB2 SEP A 14 17.593 2.274 -13.144 1.00 22.44 H new HETATM 0 HA SEP A 14 16.873 4.699 -14.806 1.00 23.23 H new HETATM 0 H SEP A 14 14.883 3.063 -13.611 1.00 23.30 H new ATOM 251 N GLU A 15 16.932 1.552 -15.772 1.00 40.30 N ATOM 252 CA GLU A 15 17.462 0.644 -16.782 1.00 75.13 C ATOM 253 C GLU A 15 16.535 0.577 -17.993 1.00 42.22 C ATOM 254 O GLU A 15 16.991 0.500 -19.133 1.00 74.24 O ATOM 255 CB GLU A 15 17.650 -0.756 -16.193 1.00 43.42 C ATOM 256 CG GLU A 15 18.501 -0.776 -14.934 1.00 74.31 C ATOM 257 CD GLU A 15 19.222 -2.096 -14.739 1.00 14.13 C ATOM 258 OE1 GLU A 15 18.536 -3.131 -14.598 1.00 42.53 O ATOM 259 OE2 GLU A 15 20.470 -2.094 -14.726 1.00 22.22 O ATOM 0 H GLU A 15 16.215 1.144 -15.172 1.00 40.30 H new ATOM 0 HA GLU A 15 18.429 1.027 -17.106 1.00 75.13 H new ATOM 0 HB2 GLU A 15 16.672 -1.181 -15.967 1.00 43.42 H new ATOM 0 HB3 GLU A 15 18.111 -1.398 -16.944 1.00 43.42 H new ATOM 0 HG2 GLU A 15 19.233 0.030 -14.982 1.00 74.31 H new ATOM 0 HG3 GLU A 15 17.868 -0.581 -14.069 1.00 74.31 H new ATOM 266 N GLY A 16 15.231 0.607 -17.736 1.00 10.23 N ATOM 267 CA GLY A 16 14.261 0.549 -18.813 1.00 74.42 C ATOM 268 C GLY A 16 14.445 -0.671 -19.694 1.00 20.32 C ATOM 269 O GLY A 16 13.974 -0.702 -20.830 1.00 31.52 O ATOM 0 H GLY A 16 14.829 0.670 -16.801 1.00 10.23 H new ATOM 0 HA2 GLY A 16 13.256 0.541 -18.392 1.00 74.42 H new ATOM 0 HA3 GLY A 16 14.345 1.449 -19.422 1.00 74.42 H new ATOM 273 N GLY A 17 15.135 -1.680 -19.169 1.00 12.41 N ATOM 274 CA GLY A 17 15.370 -2.893 -19.929 1.00 51.05 C ATOM 275 C GLY A 17 16.846 -3.184 -20.116 1.00 11.42 C ATOM 276 O GLY A 17 17.383 -4.152 -19.577 1.00 54.11 O ATOM 0 H GLY A 17 15.535 -1.678 -18.231 1.00 12.41 H new ATOM 0 HA2 GLY A 17 14.899 -3.734 -19.420 1.00 51.05 H new ATOM 0 HA3 GLY A 17 14.894 -2.804 -20.905 1.00 51.05 H new ATOM 280 N PRO A 18 17.527 -2.332 -20.897 1.00 13.11 N ATOM 281 CA PRO A 18 18.959 -2.482 -21.172 1.00 73.30 C ATOM 282 C PRO A 18 19.818 -2.197 -19.945 1.00 32.32 C ATOM 283 O PRO A 18 19.328 -1.767 -18.900 1.00 73.25 O ATOM 284 CB PRO A 18 19.222 -1.441 -22.262 1.00 54.35 C ATOM 285 CG PRO A 18 18.160 -0.414 -22.069 1.00 41.51 C ATOM 286 CD PRO A 18 16.951 -1.156 -21.571 1.00 61.22 C ATOM 0 HA PRO A 18 19.213 -3.500 -21.466 1.00 73.30 H new ATOM 0 HB2 PRO A 18 20.216 -1.006 -22.162 1.00 54.35 H new ATOM 0 HB3 PRO A 18 19.167 -1.886 -23.256 1.00 54.35 H new ATOM 0 HG2 PRO A 18 18.476 0.344 -21.352 1.00 41.51 H new ATOM 0 HG3 PRO A 18 17.943 0.103 -23.004 1.00 41.51 H new ATOM 0 HD2 PRO A 18 16.361 -0.548 -20.885 1.00 61.22 H new ATOM 0 HD3 PRO A 18 16.291 -1.445 -22.389 1.00 61.22 H new ATOM 294 N PRO A 19 21.131 -2.441 -20.071 1.00 33.20 N ATOM 295 CA PRO A 19 22.086 -2.217 -18.982 1.00 12.42 C ATOM 296 C PRO A 19 22.290 -0.735 -18.686 1.00 52.31 C ATOM 297 O PRO A 19 23.387 -0.203 -18.854 1.00 74.42 O ATOM 298 CB PRO A 19 23.380 -2.839 -19.511 1.00 20.40 C ATOM 299 CG PRO A 19 23.249 -2.783 -20.994 1.00 32.11 C ATOM 300 CD PRO A 19 21.784 -2.954 -21.287 1.00 31.52 C ATOM 0 HA PRO A 19 21.742 -2.650 -18.043 1.00 12.42 H new ATOM 0 HB2 PRO A 19 24.254 -2.284 -19.170 1.00 20.40 H new ATOM 0 HB3 PRO A 19 23.497 -3.865 -19.162 1.00 20.40 H new ATOM 0 HG2 PRO A 19 23.616 -1.833 -21.383 1.00 32.11 H new ATOM 0 HG3 PRO A 19 23.836 -3.570 -21.468 1.00 32.11 H new ATOM 0 HD2 PRO A 19 21.483 -2.393 -22.172 1.00 31.52 H new ATOM 0 HD3 PRO A 19 21.530 -3.998 -21.470 1.00 31.52 H new ATOM 308 N GLY A 20 21.225 -0.072 -18.244 1.00 2.12 N ATOM 309 CA GLY A 20 21.309 1.343 -17.931 1.00 62.24 C ATOM 310 C GLY A 20 21.474 2.201 -19.170 1.00 4.23 C ATOM 311 O GLY A 20 22.289 3.123 -19.190 1.00 1.32 O ATOM 0 H GLY A 20 20.306 -0.490 -18.097 1.00 2.12 H new ATOM 0 HA2 GLY A 20 20.408 1.648 -17.398 1.00 62.24 H new ATOM 0 HA3 GLY A 20 22.150 1.514 -17.259 1.00 62.24 H new ATOM 315 N ALA A 21 20.700 1.897 -20.206 1.00 64.24 N ATOM 316 CA ALA A 21 20.765 2.648 -21.454 1.00 74.41 C ATOM 317 C ALA A 21 19.631 3.663 -21.543 1.00 14.23 C ATOM 318 O ALA A 21 19.861 4.870 -21.481 1.00 13.34 O ATOM 319 CB ALA A 21 20.721 1.700 -22.643 1.00 72.53 C ATOM 0 H ALA A 21 20.021 1.136 -20.206 1.00 64.24 H new ATOM 0 HA ALA A 21 21.709 3.193 -21.473 1.00 74.41 H new ATOM 0 HB1 ALA A 21 20.770 2.274 -23.568 1.00 72.53 H new ATOM 0 HB2 ALA A 21 21.568 1.016 -22.595 1.00 72.53 H new ATOM 0 HB3 ALA A 21 19.793 1.129 -22.619 1.00 72.53 H new ATOM 325 N GLU A 22 18.407 3.165 -21.689 1.00 15.44 N ATOM 326 CA GLU A 22 17.237 4.031 -21.787 1.00 44.23 C ATOM 327 C GLU A 22 16.299 3.815 -20.604 1.00 34.41 C ATOM 328 O GLU A 22 16.115 2.697 -20.121 1.00 72.13 O ATOM 329 CB GLU A 22 16.492 3.771 -23.098 1.00 51.30 C ATOM 330 CG GLU A 22 17.041 4.557 -24.277 1.00 10.33 C ATOM 331 CD GLU A 22 17.238 3.698 -25.510 1.00 61.42 C ATOM 332 OE1 GLU A 22 17.744 2.565 -25.370 1.00 21.21 O ATOM 333 OE2 GLU A 22 16.886 4.159 -26.616 1.00 73.52 O ATOM 0 H GLU A 22 18.200 2.168 -21.742 1.00 15.44 H new ATOM 0 HA GLU A 22 17.580 5.066 -21.771 1.00 44.23 H new ATOM 0 HB2 GLU A 22 16.540 2.707 -23.328 1.00 51.30 H new ATOM 0 HB3 GLU A 22 15.440 4.021 -22.964 1.00 51.30 H new ATOM 0 HG2 GLU A 22 16.359 5.374 -24.513 1.00 10.33 H new ATOM 0 HG3 GLU A 22 17.993 5.007 -23.997 1.00 10.33 H new ATOM 340 N PRO A 23 15.690 4.909 -20.124 1.00 10.31 N ATOM 341 CA PRO A 23 14.760 4.866 -18.992 1.00 21.25 C ATOM 342 C PRO A 23 13.449 4.172 -19.344 1.00 71.04 C ATOM 343 O PRO A 23 12.877 4.412 -20.407 1.00 74.42 O ATOM 344 CB PRO A 23 14.515 6.344 -18.677 1.00 23.44 C ATOM 345 CG PRO A 23 14.777 7.053 -19.960 1.00 72.24 C ATOM 346 CD PRO A 23 15.862 6.274 -20.650 1.00 63.22 C ATOM 0 HA PRO A 23 15.165 4.299 -18.154 1.00 21.25 H new ATOM 0 HB2 PRO A 23 13.494 6.512 -18.333 1.00 23.44 H new ATOM 0 HB3 PRO A 23 15.179 6.696 -17.887 1.00 23.44 H new ATOM 0 HG2 PRO A 23 13.877 7.095 -20.573 1.00 72.24 H new ATOM 0 HG3 PRO A 23 15.089 8.082 -19.781 1.00 72.24 H new ATOM 0 HD2 PRO A 23 15.751 6.304 -21.734 1.00 63.22 H new ATOM 0 HD3 PRO A 23 16.850 6.672 -20.420 1.00 63.22 H new ATOM 354 N GLN A 24 12.979 3.312 -18.446 1.00 42.31 N ATOM 355 CA GLN A 24 11.735 2.584 -18.664 1.00 51.02 C ATOM 356 C GLN A 24 10.765 3.404 -19.508 1.00 13.43 C ATOM 357 O GLN A 24 10.469 3.053 -20.651 1.00 0.34 O ATOM 358 CB GLN A 24 11.088 2.225 -17.325 1.00 51.43 C ATOM 359 CG GLN A 24 9.876 1.317 -17.459 1.00 65.21 C ATOM 360 CD GLN A 24 8.632 1.907 -16.826 1.00 53.04 C ATOM 361 OE1 GLN A 24 8.398 3.114 -16.896 1.00 45.11 O ATOM 362 NE2 GLN A 24 7.824 1.057 -16.204 1.00 74.31 N ATOM 0 H GLN A 24 13.441 3.103 -17.561 1.00 42.31 H new ATOM 0 HA GLN A 24 11.970 1.666 -19.203 1.00 51.02 H new ATOM 0 HB2 GLN A 24 11.829 1.737 -16.692 1.00 51.43 H new ATOM 0 HB3 GLN A 24 10.790 3.142 -16.817 1.00 51.43 H new ATOM 0 HG2 GLN A 24 9.686 1.125 -18.515 1.00 65.21 H new ATOM 0 HG3 GLN A 24 10.094 0.355 -16.995 1.00 65.21 H new ATOM 0 HE21 GLN A 24 8.056 0.064 -16.170 1.00 74.31 H new ATOM 0 HE22 GLN A 24 6.971 1.396 -15.760 1.00 74.31 H new TER 371 GLN A 24