USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 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 2 SEP H2 : A 2 SEP N : A 1 ARG C :(H bumps) USER MOD Set 1.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 16 SER OG : rot -30:sc= 0.0775 USER MOD Single : A 1 ARG N :NH3+ -113:sc= 0.0716 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.0449 X(o=-0.045,f=-0.049) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.004 2.232 -1.252 1.00 52.53 N ATOM 2 CA ARG A 1 2.362 0.851 -0.955 1.00 30.13 C ATOM 3 C ARG A 1 3.862 0.720 -0.705 1.00 74.43 C ATOM 4 O ARG A 1 4.632 1.520 -1.233 1.00 41.02 O ATOM 5 CB ARG A 1 1.943 -0.066 -2.105 1.00 63.05 C ATOM 6 CG ARG A 1 0.465 -0.420 -2.095 1.00 63.41 C ATOM 7 CD ARG A 1 0.157 -1.492 -1.061 1.00 54.20 C ATOM 8 NE ARG A 1 -0.262 -0.917 0.215 1.00 50.04 N ATOM 9 CZ ARG A 1 -0.231 -1.580 1.365 1.00 31.30 C ATOM 10 NH1 ARG A 1 0.197 -2.835 1.400 1.00 51.35 N ATOM 11 NH2 ARG A 1 -0.628 -0.989 2.484 1.00 15.33 N ATOM 0 H1 ARG A 1 1.419 2.612 -0.481 1.00 52.53 H new ATOM 0 H2 ARG A 1 2.869 2.803 -1.344 1.00 52.53 H new ATOM 0 H3 ARG A 1 1.469 2.268 -2.143 1.00 52.53 H new ATOM 0 HA ARG A 1 1.833 0.551 -0.050 1.00 30.13 H new ATOM 0 HB2 ARG A 1 2.185 0.418 -3.051 1.00 63.05 H new ATOM 0 HB3 ARG A 1 2.528 -0.984 -2.058 1.00 63.05 H new ATOM 0 HG2 ARG A 1 -0.123 0.473 -1.882 1.00 63.41 H new ATOM 0 HG3 ARG A 1 0.167 -0.769 -3.083 1.00 63.41 H new ATOM 0 HD2 ARG A 1 -0.629 -2.146 -1.440 1.00 54.20 H new ATOM 0 HD3 ARG A 1 1.040 -2.112 -0.907 1.00 54.20 H new ATOM 0 HE ARG A 1 -0.597 0.047 0.223 1.00 50.04 H new ATOM 0 HH11 ARG A 1 0.504 -3.293 0.542 1.00 51.35 H new ATOM 0 HH12 ARG A 1 0.220 -3.342 2.285 1.00 51.35 H new ATOM 0 HH21 ARG A 1 -0.958 -0.024 2.462 1.00 15.33 H new ATOM 0 HH22 ARG A 1 -0.604 -1.500 3.367 1.00 15.33 H new HETATM 25 N SEP A 2 4.238 -0.275 0.085 1.00 42.01 N HETATM 26 CA SEP A 2 5.679 -0.502 0.402 1.00 64.03 C HETATM 27 CB SEP A 2 5.829 -1.070 1.844 1.00 62.22 C HETATM 28 OG SEP A 2 7.212 -1.380 2.138 1.00 33.45 O HETATM 29 C SEP A 2 6.308 -1.337 -0.683 1.00 63.14 C HETATM 30 O SEP A 2 7.526 -1.392 -0.854 1.00 64.43 O HETATM 31 P SEP A 2 7.770 -1.491 3.654 1.00 53.22 P HETATM 32 O1P SEP A 2 9.034 -0.648 3.778 1.00 22.12 O HETATM 33 O2P SEP A 2 6.698 -0.906 4.581 1.00 63.34 O HETATM 34 O3P SEP A 2 8.041 -2.946 4.014 1.00 62.11 O HETATM 0 HB3 SEP A 2 5.454 -0.344 2.565 1.00 62.22 H new HETATM 0 HB2 SEP A 2 5.221 -1.968 1.950 1.00 62.22 H new HETATM 0 HA SEP A 2 6.232 0.437 0.410 1.00 64.03 H new HETATM 0 H SEP A 2 3.523 -0.491 0.779 1.00 42.01 H new ATOM 39 N LYS A 3 5.442 -2.006 -1.437 1.00 22.01 N ATOM 40 CA LYS A 3 5.882 -2.861 -2.533 1.00 33.20 C ATOM 41 C LYS A 3 6.080 -2.051 -3.810 1.00 15.31 C ATOM 42 O LYS A 3 6.538 -2.576 -4.825 1.00 14.31 O ATOM 43 CB LYS A 3 4.863 -3.977 -2.777 1.00 53.40 C ATOM 44 CG LYS A 3 5.496 -5.324 -3.076 1.00 61.34 C ATOM 45 CD LYS A 3 4.743 -6.457 -2.399 1.00 22.10 C ATOM 46 CE LYS A 3 5.459 -6.929 -1.143 1.00 21.13 C ATOM 47 NZ LYS A 3 4.596 -7.814 -0.312 1.00 63.32 N ATOM 0 H LYS A 3 4.431 -1.972 -1.309 1.00 22.01 H new ATOM 0 HA LYS A 3 6.838 -3.304 -2.253 1.00 33.20 H new ATOM 0 HB2 LYS A 3 4.224 -4.072 -1.899 1.00 53.40 H new ATOM 0 HB3 LYS A 3 4.220 -3.694 -3.610 1.00 53.40 H new ATOM 0 HG2 LYS A 3 5.511 -5.489 -4.153 1.00 61.34 H new ATOM 0 HG3 LYS A 3 6.533 -5.323 -2.739 1.00 61.34 H new ATOM 0 HD2 LYS A 3 3.737 -6.125 -2.143 1.00 22.10 H new ATOM 0 HD3 LYS A 3 4.636 -7.290 -3.093 1.00 22.10 H new ATOM 0 HE2 LYS A 3 6.366 -7.465 -1.422 1.00 21.13 H new ATOM 0 HE3 LYS A 3 5.767 -6.065 -0.554 1.00 21.13 H new ATOM 0 HZ1 LYS A 3 5.120 -8.114 0.535 1.00 63.32 H new ATOM 0 HZ2 LYS A 3 3.742 -7.295 -0.024 1.00 63.32 H new ATOM 0 HZ3 LYS A 3 4.323 -8.651 -0.865 1.00 63.32 H new ATOM 61 N ASP A 4 5.733 -0.770 -3.752 1.00 11.45 N ATOM 62 CA ASP A 4 5.875 0.114 -4.903 1.00 0.11 C ATOM 63 C ASP A 4 7.312 0.608 -5.035 1.00 64.40 C ATOM 64 O ASP A 4 7.731 1.053 -6.104 1.00 64.03 O ATOM 65 CB ASP A 4 4.923 1.305 -4.779 1.00 62.12 C ATOM 66 CG ASP A 4 3.812 1.267 -5.810 1.00 10.42 C ATOM 67 OD1 ASP A 4 4.065 1.657 -6.969 1.00 12.44 O ATOM 68 OD2 ASP A 4 2.689 0.849 -5.457 1.00 62.22 O ATOM 0 H ASP A 4 5.351 -0.320 -2.920 1.00 11.45 H new ATOM 0 HA ASP A 4 5.621 -0.453 -5.799 1.00 0.11 H new ATOM 0 HB2 ASP A 4 4.487 1.316 -3.780 1.00 62.12 H new ATOM 0 HB3 ASP A 4 5.487 2.231 -4.891 1.00 62.12 H new ATOM 73 N LEU A 5 8.063 0.526 -3.942 1.00 41.50 N ATOM 74 CA LEU A 5 9.454 0.966 -3.935 1.00 22.31 C ATOM 75 C LEU A 5 10.286 0.157 -4.926 1.00 15.41 C ATOM 76 O LEU A 5 11.368 0.579 -5.332 1.00 45.20 O ATOM 77 CB LEU A 5 10.044 0.834 -2.530 1.00 21.42 C ATOM 78 CG LEU A 5 11.341 1.602 -2.271 1.00 54.02 C ATOM 79 CD1 LEU A 5 11.058 3.088 -2.112 1.00 32.34 C ATOM 80 CD2 LEU A 5 12.047 1.056 -1.039 1.00 2.32 C ATOM 0 H LEU A 5 7.732 0.159 -3.050 1.00 41.50 H new ATOM 0 HA LEU A 5 9.480 2.013 -4.237 1.00 22.31 H new ATOM 0 HB2 LEU A 5 9.297 1.170 -1.811 1.00 21.42 H new ATOM 0 HB3 LEU A 5 10.225 -0.222 -2.332 1.00 21.42 H new ATOM 0 HG LEU A 5 11.998 1.468 -3.130 1.00 54.02 H new ATOM 0 HD11 LEU A 5 11.992 3.619 -1.928 1.00 32.34 H new ATOM 0 HD12 LEU A 5 10.597 3.470 -3.023 1.00 32.34 H new ATOM 0 HD13 LEU A 5 10.382 3.242 -1.271 1.00 32.34 H new ATOM 0 HD21 LEU A 5 12.968 1.614 -0.870 1.00 2.32 H new ATOM 0 HD22 LEU A 5 11.396 1.159 -0.171 1.00 2.32 H new ATOM 0 HD23 LEU A 5 12.284 0.003 -1.192 1.00 2.32 H new ATOM 92 N ARG A 6 9.771 -1.005 -5.313 1.00 35.14 N ATOM 93 CA ARG A 6 10.465 -1.872 -6.257 1.00 31.00 C ATOM 94 C ARG A 6 10.364 -1.321 -7.676 1.00 42.23 C ATOM 95 O ARG A 6 11.116 -1.723 -8.565 1.00 22.14 O ATOM 96 CB ARG A 6 9.884 -3.286 -6.205 1.00 64.54 C ATOM 97 CG ARG A 6 10.857 -4.325 -5.671 1.00 1.11 C ATOM 98 CD ARG A 6 10.325 -5.737 -5.861 1.00 41.33 C ATOM 99 NE ARG A 6 10.000 -6.375 -4.589 1.00 35.22 N ATOM 100 CZ ARG A 6 10.912 -6.742 -3.696 1.00 1.21 C ATOM 101 NH1 ARG A 6 12.199 -6.534 -3.935 1.00 45.20 N ATOM 102 NH2 ARG A 6 10.537 -7.317 -2.561 1.00 24.45 N ATOM 0 H ARG A 6 8.875 -1.368 -4.987 1.00 35.14 H new ATOM 0 HA ARG A 6 11.517 -1.908 -5.974 1.00 31.00 H new ATOM 0 HB2 ARG A 6 8.992 -3.280 -5.579 1.00 64.54 H new ATOM 0 HB3 ARG A 6 9.568 -3.577 -7.207 1.00 64.54 H new ATOM 0 HG2 ARG A 6 11.815 -4.224 -6.182 1.00 1.11 H new ATOM 0 HG3 ARG A 6 11.040 -4.143 -4.612 1.00 1.11 H new ATOM 0 HD2 ARG A 6 9.435 -5.707 -6.490 1.00 41.33 H new ATOM 0 HD3 ARG A 6 11.068 -6.336 -6.388 1.00 41.33 H new ATOM 0 HE ARG A 6 9.018 -6.549 -4.374 1.00 35.22 H new ATOM 0 HH11 ARG A 6 12.491 -6.091 -4.806 1.00 45.20 H new ATOM 0 HH12 ARG A 6 12.898 -6.817 -3.248 1.00 45.20 H new ATOM 0 HH21 ARG A 6 9.547 -7.478 -2.373 1.00 24.45 H new ATOM 0 HH22 ARG A 6 11.238 -7.598 -1.876 1.00 24.45 H new ATOM 116 N HIS A 7 9.430 -0.398 -7.882 1.00 72.14 N ATOM 117 CA HIS A 7 9.231 0.209 -9.194 1.00 34.42 C ATOM 118 C HIS A 7 10.398 1.124 -9.552 1.00 15.02 C ATOM 119 O HIS A 7 10.579 1.489 -10.713 1.00 30.10 O ATOM 120 CB HIS A 7 7.921 0.998 -9.220 1.00 63.25 C ATOM 121 CG HIS A 7 7.604 1.586 -10.561 1.00 11.23 C ATOM 122 ND1 HIS A 7 7.475 0.827 -11.705 1.00 1.05 N ATOM 123 CD2 HIS A 7 7.387 2.869 -10.936 1.00 22.43 C ATOM 124 CE1 HIS A 7 7.195 1.617 -12.725 1.00 53.15 C ATOM 125 NE2 HIS A 7 7.135 2.861 -12.286 1.00 3.24 N ATOM 0 H HIS A 7 8.799 -0.054 -7.158 1.00 72.14 H new ATOM 0 HA HIS A 7 9.180 -0.590 -9.933 1.00 34.42 H new ATOM 0 HB2 HIS A 7 7.105 0.342 -8.918 1.00 63.25 H new ATOM 0 HB3 HIS A 7 7.974 1.800 -8.484 1.00 63.25 H new ATOM 0 HD2 HIS A 7 7.408 3.737 -10.293 1.00 22.43 H new ATOM 0 HE1 HIS A 7 7.041 1.300 -13.746 1.00 53.15 H new ATOM 0 HE2 HIS A 7 6.934 3.682 -12.857 1.00 3.24 H new ATOM 133 N ALA A 8 11.185 1.492 -8.546 1.00 60.43 N ATOM 134 CA ALA A 8 12.335 2.363 -8.756 1.00 14.04 C ATOM 135 C ALA A 8 13.482 1.609 -9.419 1.00 32.41 C ATOM 136 O ALA A 8 14.462 2.210 -9.859 1.00 14.50 O ATOM 137 CB ALA A 8 12.790 2.963 -7.433 1.00 55.15 C ATOM 0 H ALA A 8 11.047 1.201 -7.578 1.00 60.43 H new ATOM 0 HA ALA A 8 12.032 3.169 -9.424 1.00 14.04 H new ATOM 0 HB1 ALA A 8 13.649 3.611 -7.604 1.00 55.15 H new ATOM 0 HB2 ALA A 8 11.977 3.545 -6.999 1.00 55.15 H new ATOM 0 HB3 ALA A 8 13.070 2.163 -6.748 1.00 55.15 H new ATOM 143 N PHE A 9 13.354 0.288 -9.487 1.00 21.41 N ATOM 144 CA PHE A 9 14.382 -0.549 -10.095 1.00 74.53 C ATOM 145 C PHE A 9 14.514 -0.252 -11.586 1.00 14.50 C ATOM 146 O PHE A 9 15.545 -0.531 -12.197 1.00 23.03 O ATOM 147 CB PHE A 9 14.053 -2.029 -9.887 1.00 24.34 C ATOM 148 CG PHE A 9 15.269 -2.893 -9.706 1.00 33.15 C ATOM 149 CD1 PHE A 9 16.021 -3.292 -10.799 1.00 11.43 C ATOM 150 CD2 PHE A 9 15.659 -3.307 -8.442 1.00 33.00 C ATOM 151 CE1 PHE A 9 17.140 -4.086 -10.636 1.00 20.24 C ATOM 152 CE2 PHE A 9 16.777 -4.101 -8.273 1.00 20.23 C ATOM 153 CZ PHE A 9 17.518 -4.492 -9.371 1.00 31.31 C ATOM 0 H PHE A 9 12.549 -0.226 -9.129 1.00 21.41 H new ATOM 0 HA PHE A 9 15.332 -0.323 -9.611 1.00 74.53 H new ATOM 0 HB2 PHE A 9 13.411 -2.131 -9.012 1.00 24.34 H new ATOM 0 HB3 PHE A 9 13.484 -2.391 -10.744 1.00 24.34 H new ATOM 0 HD1 PHE A 9 15.729 -2.979 -11.790 1.00 11.43 H new ATOM 0 HD2 PHE A 9 15.083 -3.006 -7.580 1.00 33.00 H new ATOM 0 HE1 PHE A 9 17.718 -4.389 -11.496 1.00 20.24 H new ATOM 0 HE2 PHE A 9 17.071 -4.416 -7.283 1.00 20.23 H new ATOM 0 HZ PHE A 9 18.391 -5.114 -9.241 1.00 31.31 H new ATOM 163 N ARG A 10 13.461 0.317 -12.165 1.00 61.01 N ATOM 164 CA ARG A 10 13.458 0.651 -13.584 1.00 53.41 C ATOM 165 C ARG A 10 14.047 2.039 -13.817 1.00 3.41 C ATOM 166 O ARG A 10 14.675 2.294 -14.845 1.00 33.10 O ATOM 167 CB ARG A 10 12.034 0.590 -14.141 1.00 2.31 C ATOM 168 CG ARG A 10 11.679 1.767 -15.035 1.00 11.11 C ATOM 169 CD ARG A 10 10.292 1.610 -15.638 1.00 72.41 C ATOM 170 NE ARG A 10 10.060 2.550 -16.731 1.00 2.20 N ATOM 171 CZ ARG A 10 9.852 3.850 -16.550 1.00 73.45 C ATOM 172 NH1 ARG A 10 9.846 4.360 -15.327 1.00 23.22 N ATOM 173 NH2 ARG A 10 9.649 4.642 -17.596 1.00 35.45 N ATOM 0 H ARG A 10 12.600 0.556 -11.673 1.00 61.01 H new ATOM 0 HA ARG A 10 14.077 -0.080 -14.105 1.00 53.41 H new ATOM 0 HB2 ARG A 10 11.913 -0.334 -14.706 1.00 2.31 H new ATOM 0 HB3 ARG A 10 11.329 0.550 -13.310 1.00 2.31 H new ATOM 0 HG2 ARG A 10 11.723 2.690 -14.457 1.00 11.11 H new ATOM 0 HG3 ARG A 10 12.416 1.854 -15.833 1.00 11.11 H new ATOM 0 HD2 ARG A 10 10.170 0.591 -16.004 1.00 72.41 H new ATOM 0 HD3 ARG A 10 9.541 1.763 -14.863 1.00 72.41 H new ATOM 0 HE ARG A 10 10.057 2.189 -17.685 1.00 2.20 H new ATOM 0 HH11 ARG A 10 10.001 3.754 -14.521 1.00 23.22 H new ATOM 0 HH12 ARG A 10 9.686 5.358 -15.191 1.00 23.22 H new ATOM 0 HH21 ARG A 10 9.653 4.253 -18.539 1.00 35.45 H new ATOM 0 HH22 ARG A 10 9.489 5.640 -17.457 1.00 35.45 H new ATOM 187 N SER A 11 13.841 2.933 -12.855 1.00 54.53 N ATOM 188 CA SER A 11 14.348 4.297 -12.957 1.00 74.13 C ATOM 189 C SER A 11 15.856 4.334 -12.731 1.00 60.24 C ATOM 190 O SER A 11 16.553 5.199 -13.260 1.00 54.54 O ATOM 191 CB SER A 11 13.646 5.202 -11.942 1.00 63.43 C ATOM 192 OG SER A 11 12.865 6.188 -12.593 1.00 55.22 O ATOM 0 H SER A 11 13.327 2.737 -11.996 1.00 54.53 H new ATOM 0 HA SER A 11 14.140 4.662 -13.963 1.00 74.13 H new ATOM 0 HB2 SER A 11 13.010 4.600 -11.292 1.00 63.43 H new ATOM 0 HB3 SER A 11 14.388 5.683 -11.305 1.00 63.43 H new ATOM 0 HG SER A 11 12.426 6.752 -11.923 1.00 55.22 H new ATOM 198 N MET A 12 16.353 3.387 -11.942 1.00 1.53 N ATOM 199 CA MET A 12 17.779 3.310 -11.646 1.00 40.41 C ATOM 200 C MET A 12 18.555 2.780 -12.847 1.00 43.14 C ATOM 201 O MET A 12 19.776 2.923 -12.922 1.00 71.14 O ATOM 202 CB MET A 12 18.022 2.414 -10.431 1.00 30.52 C ATOM 203 CG MET A 12 18.107 3.177 -9.119 1.00 41.22 C ATOM 204 SD MET A 12 17.846 2.120 -7.682 1.00 4.31 S ATOM 205 CE MET A 12 18.855 2.955 -6.460 1.00 42.51 C ATOM 0 H MET A 12 15.790 2.663 -11.496 1.00 1.53 H new ATOM 0 HA MET A 12 18.133 4.316 -11.422 1.00 40.41 H new ATOM 0 HB2 MET A 12 17.218 1.681 -10.364 1.00 30.52 H new ATOM 0 HB3 MET A 12 18.948 1.858 -10.579 1.00 30.52 H new ATOM 0 HG2 MET A 12 19.085 3.652 -9.043 1.00 41.22 H new ATOM 0 HG3 MET A 12 17.364 3.974 -9.118 1.00 41.22 H new ATOM 0 HE1 MET A 12 18.797 2.419 -5.513 1.00 42.51 H new ATOM 0 HE2 MET A 12 19.890 2.981 -6.799 1.00 42.51 H new ATOM 0 HE3 MET A 12 18.492 3.974 -6.323 1.00 42.51 H new ATOM 215 N PHE A 13 17.840 2.168 -13.785 1.00 20.51 N ATOM 216 CA PHE A 13 18.462 1.615 -14.982 1.00 65.32 C ATOM 217 C PHE A 13 18.867 2.725 -15.947 1.00 43.40 C ATOM 218 O PHE A 13 18.401 3.861 -15.857 1.00 3.34 O ATOM 219 CB PHE A 13 17.507 0.643 -15.677 1.00 54.04 C ATOM 220 CG PHE A 13 17.816 -0.801 -15.404 1.00 61.11 C ATOM 221 CD1 PHE A 13 17.996 -1.251 -14.106 1.00 74.21 C ATOM 222 CD2 PHE A 13 17.928 -1.708 -16.445 1.00 62.34 C ATOM 223 CE1 PHE A 13 18.280 -2.580 -13.851 1.00 2.50 C ATOM 224 CE2 PHE A 13 18.212 -3.038 -16.196 1.00 41.24 C ATOM 225 CZ PHE A 13 18.390 -3.474 -14.898 1.00 14.32 C ATOM 0 H PHE A 13 16.829 2.042 -13.739 1.00 20.51 H new ATOM 0 HA PHE A 13 19.360 1.076 -14.678 1.00 65.32 H new ATOM 0 HB2 PHE A 13 16.488 0.855 -15.355 1.00 54.04 H new ATOM 0 HB3 PHE A 13 17.544 0.817 -16.752 1.00 54.04 H new ATOM 0 HD1 PHE A 13 17.914 -0.556 -13.284 1.00 74.21 H new ATOM 0 HD2 PHE A 13 17.792 -1.372 -17.463 1.00 62.34 H new ATOM 0 HE1 PHE A 13 18.416 -2.919 -12.834 1.00 2.50 H new ATOM 0 HE2 PHE A 13 18.295 -3.736 -17.016 1.00 41.24 H new ATOM 0 HZ PHE A 13 18.615 -4.512 -14.702 1.00 14.32 H new ATOM 235 N PRO A 14 19.757 2.391 -16.894 1.00 11.04 N ATOM 236 CA PRO A 14 20.245 3.345 -17.894 1.00 11.22 C ATOM 237 C PRO A 14 19.199 3.652 -18.961 1.00 4.15 C ATOM 238 O PRO A 14 19.228 4.713 -19.585 1.00 25.24 O ATOM 239 CB PRO A 14 21.446 2.626 -18.513 1.00 50.43 C ATOM 240 CG PRO A 14 21.163 1.177 -18.317 1.00 11.13 C ATOM 241 CD PRO A 14 20.354 1.056 -17.061 1.00 25.44 C ATOM 0 HA PRO A 14 20.491 4.310 -17.451 1.00 11.22 H new ATOM 0 HB2 PRO A 14 21.551 2.869 -19.570 1.00 50.43 H new ATOM 0 HB3 PRO A 14 22.376 2.917 -18.025 1.00 50.43 H new ATOM 0 HG2 PRO A 14 20.616 0.772 -19.169 1.00 11.13 H new ATOM 0 HG3 PRO A 14 22.090 0.610 -18.235 1.00 11.13 H new ATOM 0 HD2 PRO A 14 19.589 0.285 -17.151 1.00 25.44 H new ATOM 0 HD3 PRO A 14 20.978 0.788 -16.208 1.00 25.44 H new ATOM 249 N SER A 15 18.277 2.718 -19.165 1.00 34.55 N ATOM 250 CA SER A 15 17.223 2.887 -20.159 1.00 4.33 C ATOM 251 C SER A 15 16.216 3.940 -19.708 1.00 54.31 C ATOM 252 O SER A 15 15.376 4.387 -20.490 1.00 4.00 O ATOM 253 CB SER A 15 16.510 1.557 -20.410 1.00 5.15 C ATOM 254 OG SER A 15 17.262 0.471 -19.896 1.00 61.12 O ATOM 0 H SER A 15 18.238 1.835 -18.655 1.00 34.55 H new ATOM 0 HA SER A 15 17.684 3.224 -21.088 1.00 4.33 H new ATOM 0 HB2 SER A 15 15.525 1.575 -19.943 1.00 5.15 H new ATOM 0 HB3 SER A 15 16.353 1.421 -21.480 1.00 5.15 H new ATOM 0 HG SER A 15 16.785 -0.368 -20.067 1.00 61.12 H new ATOM 260 N SER A 16 16.305 4.332 -18.441 1.00 44.42 N ATOM 261 CA SER A 16 15.400 5.330 -17.884 1.00 13.03 C ATOM 262 C SER A 16 15.860 6.740 -18.240 1.00 13.54 C ATOM 263 O SER A 16 15.142 7.714 -18.013 1.00 20.02 O ATOM 264 CB SER A 16 15.313 5.178 -16.364 1.00 33.01 C ATOM 265 OG SER A 16 14.427 6.133 -15.806 1.00 32.13 O ATOM 0 H SER A 16 16.995 3.973 -17.781 1.00 44.42 H new ATOM 0 HA SER A 16 14.412 5.170 -18.315 1.00 13.03 H new ATOM 0 HB2 SER A 16 14.973 4.173 -16.115 1.00 33.01 H new ATOM 0 HB3 SER A 16 16.304 5.297 -15.926 1.00 33.01 H new ATOM 0 HG SER A 16 14.432 6.944 -16.355 1.00 32.13 H new ATOM 271 N GLU A 17 17.062 6.841 -18.798 1.00 73.15 N ATOM 272 CA GLU A 17 17.618 8.132 -19.185 1.00 42.00 C ATOM 273 C GLU A 17 16.956 8.651 -20.458 1.00 61.33 C ATOM 274 O GLU A 17 16.170 9.597 -20.420 1.00 30.55 O ATOM 275 CB GLU A 17 19.130 8.019 -19.393 1.00 10.22 C ATOM 276 CG GLU A 17 19.804 9.348 -19.690 1.00 63.12 C ATOM 277 CD GLU A 17 21.186 9.451 -19.075 1.00 4.31 C ATOM 278 OE1 GLU A 17 21.988 8.510 -19.256 1.00 15.41 O ATOM 279 OE2 GLU A 17 21.467 10.472 -18.413 1.00 12.04 O ATOM 0 H GLU A 17 17.669 6.045 -18.992 1.00 73.15 H new ATOM 0 HA GLU A 17 17.421 8.840 -18.380 1.00 42.00 H new ATOM 0 HB2 GLU A 17 19.580 7.585 -18.500 1.00 10.22 H new ATOM 0 HB3 GLU A 17 19.325 7.331 -20.215 1.00 10.22 H new ATOM 0 HG2 GLU A 17 19.880 9.479 -20.769 1.00 63.12 H new ATOM 0 HG3 GLU A 17 19.181 10.159 -19.313 1.00 63.12 H new TER 286 GLU A 17