USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=3 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 -145:sc= 0.275 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.139 X(o=-0.14,f=-0.0049) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0356 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.270 2.669 1.132 1.00 23.41 N ATOM 2 CA ARG A 1 3.489 1.381 0.485 1.00 75.51 C ATOM 3 C ARG A 1 4.959 1.197 0.121 1.00 50.32 C ATOM 4 O ARG A 1 5.501 2.013 -0.623 1.00 42.03 O ATOM 5 CB ARG A 1 2.623 1.263 -0.771 1.00 13.42 C ATOM 6 CG ARG A 1 1.523 0.220 -0.657 1.00 41.23 C ATOM 7 CD ARG A 1 0.154 0.822 -0.933 1.00 31.32 C ATOM 8 NE ARG A 1 -0.833 -0.199 -1.276 1.00 12.51 N ATOM 9 CZ ARG A 1 -1.449 -0.957 -0.376 1.00 71.22 C ATOM 10 NH1 ARG A 1 -1.181 -0.811 0.914 1.00 12.01 N ATOM 11 NH2 ARG A 1 -2.335 -1.864 -0.766 1.00 74.35 N ATOM 0 H1 ARG A 1 2.263 2.771 1.370 1.00 23.41 H new ATOM 0 H2 ARG A 1 3.838 2.722 2.001 1.00 23.41 H new ATOM 0 H3 ARG A 1 3.552 3.434 0.487 1.00 23.41 H new ATOM 0 HA ARG A 1 3.206 0.598 1.188 1.00 75.51 H new ATOM 0 HB2 ARG A 1 2.172 2.232 -0.984 1.00 13.42 H new ATOM 0 HB3 ARG A 1 3.261 1.015 -1.620 1.00 13.42 H new ATOM 0 HG2 ARG A 1 1.714 -0.590 -1.361 1.00 41.23 H new ATOM 0 HG3 ARG A 1 1.535 -0.216 0.342 1.00 41.23 H new ATOM 0 HD2 ARG A 1 -0.184 1.373 -0.055 1.00 31.32 H new ATOM 0 HD3 ARG A 1 0.231 1.540 -1.749 1.00 31.32 H new ATOM 0 HE ARG A 1 -1.062 -0.337 -2.260 1.00 12.51 H new ATOM 0 HH11 ARG A 1 -0.500 -0.115 1.218 1.00 12.01 H new ATOM 0 HH12 ARG A 1 -1.656 -1.395 1.603 1.00 12.01 H new ATOM 0 HH21 ARG A 1 -2.544 -1.980 -1.758 1.00 74.35 H new ATOM 0 HH22 ARG A 1 -2.808 -2.446 -0.074 1.00 74.35 H new HETATM 25 N SEP A 2 5.565 0.143 0.647 1.00 12.11 N HETATM 26 CA SEP A 2 7.003 -0.139 0.363 1.00 41.24 C HETATM 27 CB SEP A 2 7.700 -0.709 1.633 1.00 1.22 C HETATM 28 OG SEP A 2 8.839 -1.528 1.277 1.00 13.03 O HETATM 29 C SEP A 2 7.114 -1.000 -0.869 1.00 32.45 C HETATM 30 O SEP A 2 8.197 -1.369 -1.323 1.00 72.24 O HETATM 31 P SEP A 2 9.895 -2.067 2.379 1.00 60.02 P HETATM 32 O1P SEP A 2 9.132 -2.788 3.485 1.00 62.14 O HETATM 33 O2P SEP A 2 10.813 -3.075 1.679 1.00 33.30 O HETATM 34 O3P SEP A 2 10.713 -0.910 2.939 1.00 20.33 O HETATM 0 HB3 SEP A 2 8.024 0.111 2.274 1.00 1.22 H new HETATM 0 HB2 SEP A 2 6.988 -1.301 2.208 1.00 1.22 H new HETATM 0 HA SEP A 2 7.545 0.778 0.132 1.00 41.24 H new HETATM 0 H SEP A 2 5.182 -0.044 1.574 1.00 12.11 H new ATOM 39 N LYS A 3 5.950 -1.327 -1.420 1.00 32.43 N ATOM 40 CA LYS A 3 5.876 -2.155 -2.618 1.00 33.34 C ATOM 41 C LYS A 3 6.187 -1.336 -3.866 1.00 2.53 C ATOM 42 O LYS A 3 6.488 -1.888 -4.924 1.00 34.31 O ATOM 43 CB LYS A 3 4.487 -2.785 -2.742 1.00 34.41 C ATOM 44 CG LYS A 3 4.492 -4.299 -2.616 1.00 32.01 C ATOM 45 CD LYS A 3 3.084 -4.868 -2.669 1.00 12.21 C ATOM 46 CE LYS A 3 3.082 -6.305 -3.168 1.00 55.42 C ATOM 47 NZ LYS A 3 2.196 -6.479 -4.353 1.00 2.41 N ATOM 0 H LYS A 3 5.044 -1.031 -1.056 1.00 32.43 H new ATOM 0 HA LYS A 3 6.621 -2.946 -2.529 1.00 33.34 H new ATOM 0 HB2 LYS A 3 3.838 -2.367 -1.973 1.00 34.41 H new ATOM 0 HB3 LYS A 3 4.057 -2.510 -3.705 1.00 34.41 H new ATOM 0 HG2 LYS A 3 5.090 -4.730 -3.419 1.00 32.01 H new ATOM 0 HG3 LYS A 3 4.966 -4.585 -1.677 1.00 32.01 H new ATOM 0 HD2 LYS A 3 2.636 -4.826 -1.676 1.00 12.21 H new ATOM 0 HD3 LYS A 3 2.466 -4.253 -3.324 1.00 12.21 H new ATOM 0 HE2 LYS A 3 4.098 -6.601 -3.428 1.00 55.42 H new ATOM 0 HE3 LYS A 3 2.752 -6.967 -2.367 1.00 55.42 H new ATOM 0 HZ1 LYS A 3 2.222 -7.471 -4.663 1.00 2.41 H new ATOM 0 HZ2 LYS A 3 1.221 -6.221 -4.098 1.00 2.41 H new ATOM 0 HZ3 LYS A 3 2.526 -5.866 -5.126 1.00 2.41 H new ATOM 61 N ASP A 4 6.115 -0.016 -3.734 1.00 52.32 N ATOM 62 CA ASP A 4 6.392 0.880 -4.851 1.00 13.31 C ATOM 63 C ASP A 4 7.887 1.162 -4.964 1.00 73.20 C ATOM 64 O ASP A 4 8.371 1.590 -6.013 1.00 23.34 O ATOM 65 CB ASP A 4 5.624 2.193 -4.682 1.00 64.41 C ATOM 66 CG ASP A 4 4.555 2.378 -5.741 1.00 0.34 C ATOM 67 OD1 ASP A 4 3.879 1.385 -6.081 1.00 42.22 O ATOM 68 OD2 ASP A 4 4.395 3.517 -6.229 1.00 74.41 O ATOM 0 H ASP A 4 5.867 0.457 -2.865 1.00 52.32 H new ATOM 0 HA ASP A 4 6.063 0.391 -5.768 1.00 13.31 H new ATOM 0 HB2 ASP A 4 5.162 2.216 -3.695 1.00 64.41 H new ATOM 0 HB3 ASP A 4 6.323 3.028 -4.726 1.00 64.41 H new ATOM 73 N LEU A 5 8.613 0.920 -3.878 1.00 53.21 N ATOM 74 CA LEU A 5 10.053 1.149 -3.854 1.00 63.44 C ATOM 75 C LEU A 5 10.762 0.259 -4.870 1.00 64.15 C ATOM 76 O LEU A 5 11.901 0.525 -5.255 1.00 25.42 O ATOM 77 CB LEU A 5 10.608 0.885 -2.454 1.00 4.04 C ATOM 78 CG LEU A 5 11.014 2.120 -1.649 1.00 44.41 C ATOM 79 CD1 LEU A 5 9.875 2.568 -0.747 1.00 20.13 C ATOM 80 CD2 LEU A 5 12.265 1.836 -0.831 1.00 4.34 C ATOM 0 H LEU A 5 8.228 0.565 -3.003 1.00 53.21 H new ATOM 0 HA LEU A 5 10.235 2.190 -4.120 1.00 63.44 H new ATOM 0 HB2 LEU A 5 9.858 0.336 -1.885 1.00 4.04 H new ATOM 0 HB3 LEU A 5 11.478 0.234 -2.546 1.00 4.04 H new ATOM 0 HG LEU A 5 11.236 2.928 -2.347 1.00 44.41 H new ATOM 0 HD11 LEU A 5 10.183 3.448 -0.182 1.00 20.13 H new ATOM 0 HD12 LEU A 5 9.004 2.813 -1.355 1.00 20.13 H new ATOM 0 HD13 LEU A 5 9.620 1.764 -0.056 1.00 20.13 H new ATOM 0 HD21 LEU A 5 12.539 2.726 -0.265 1.00 4.34 H new ATOM 0 HD22 LEU A 5 12.071 1.013 -0.143 1.00 4.34 H new ATOM 0 HD23 LEU A 5 13.083 1.565 -1.499 1.00 4.34 H new ATOM 92 N ARG A 6 10.080 -0.796 -5.303 1.00 63.41 N ATOM 93 CA ARG A 6 10.645 -1.725 -6.275 1.00 54.45 C ATOM 94 C ARG A 6 10.644 -1.114 -7.674 1.00 3.22 C ATOM 95 O ARG A 6 11.334 -1.595 -8.573 1.00 64.01 O ATOM 96 CB ARG A 6 9.855 -3.035 -6.279 1.00 51.25 C ATOM 97 CG ARG A 6 10.560 -4.169 -7.005 1.00 42.24 C ATOM 98 CD ARG A 6 11.081 -5.215 -6.032 1.00 41.41 C ATOM 99 NE ARG A 6 11.809 -6.282 -6.713 1.00 74.13 N ATOM 100 CZ ARG A 6 11.217 -7.243 -7.414 1.00 63.13 C ATOM 101 NH1 ARG A 6 9.896 -7.270 -7.526 1.00 45.21 N ATOM 102 NH2 ARG A 6 11.948 -8.180 -8.006 1.00 13.13 N ATOM 0 H ARG A 6 9.136 -1.029 -4.996 1.00 63.41 H new ATOM 0 HA ARG A 6 11.676 -1.931 -5.987 1.00 54.45 H new ATOM 0 HB2 ARG A 6 9.664 -3.337 -5.249 1.00 51.25 H new ATOM 0 HB3 ARG A 6 8.885 -2.863 -6.746 1.00 51.25 H new ATOM 0 HG2 ARG A 6 9.871 -4.636 -7.708 1.00 42.24 H new ATOM 0 HG3 ARG A 6 11.389 -3.769 -7.589 1.00 42.24 H new ATOM 0 HD2 ARG A 6 11.736 -4.738 -5.303 1.00 41.41 H new ATOM 0 HD3 ARG A 6 10.245 -5.643 -5.478 1.00 41.41 H new ATOM 0 HE ARG A 6 12.827 -6.290 -6.647 1.00 74.13 H new ATOM 0 HH11 ARG A 6 9.331 -6.552 -7.073 1.00 45.21 H new ATOM 0 HH12 ARG A 6 9.445 -8.009 -8.065 1.00 45.21 H new ATOM 0 HH21 ARG A 6 12.964 -8.162 -7.923 1.00 13.13 H new ATOM 0 HH22 ARG A 6 11.493 -8.918 -8.544 1.00 13.13 H new ATOM 116 N HIS A 7 9.865 -0.051 -7.850 1.00 21.33 N ATOM 117 CA HIS A 7 9.775 0.626 -9.139 1.00 32.54 C ATOM 118 C HIS A 7 11.048 1.414 -9.428 1.00 43.43 C ATOM 119 O HIS A 7 11.302 1.806 -10.567 1.00 54.10 O ATOM 120 CB HIS A 7 8.565 1.560 -9.164 1.00 41.21 C ATOM 121 CG HIS A 7 7.254 0.841 -9.250 1.00 22.13 C ATOM 122 ND1 HIS A 7 6.369 1.011 -10.293 1.00 63.25 N ATOM 123 CD2 HIS A 7 6.681 -0.057 -8.414 1.00 55.54 C ATOM 124 CE1 HIS A 7 5.307 0.250 -10.096 1.00 2.44 C ATOM 125 NE2 HIS A 7 5.471 -0.408 -8.962 1.00 44.13 N ATOM 0 H HIS A 7 9.287 0.360 -7.117 1.00 21.33 H new ATOM 0 HA HIS A 7 9.655 -0.132 -9.913 1.00 32.54 H new ATOM 0 HB2 HIS A 7 8.574 2.176 -8.265 1.00 41.21 H new ATOM 0 HB3 HIS A 7 8.656 2.236 -10.014 1.00 41.21 H new ATOM 0 HD2 HIS A 7 7.097 -0.428 -7.489 1.00 55.54 H new ATOM 0 HE1 HIS A 7 4.451 0.178 -10.750 1.00 2.44 H new ATOM 0 HE2 HIS A 7 4.807 -1.069 -8.559 1.00 44.13 H new ATOM 133 N ALA A 8 11.845 1.644 -8.390 1.00 2.31 N ATOM 134 CA ALA A 8 13.092 2.385 -8.533 1.00 43.14 C ATOM 135 C ALA A 8 14.165 1.531 -9.201 1.00 74.11 C ATOM 136 O ALA A 8 15.151 2.051 -9.722 1.00 63.14 O ATOM 137 CB ALA A 8 13.574 2.875 -7.176 1.00 25.21 C ATOM 0 H ALA A 8 11.649 1.328 -7.440 1.00 2.31 H new ATOM 0 HA ALA A 8 12.902 3.248 -9.172 1.00 43.14 H new ATOM 0 HB1 ALA A 8 14.506 3.427 -7.298 1.00 25.21 H new ATOM 0 HB2 ALA A 8 12.821 3.529 -6.737 1.00 25.21 H new ATOM 0 HB3 ALA A 8 13.741 2.021 -6.519 1.00 25.21 H new ATOM 143 N PHE A 9 13.965 0.217 -9.181 1.00 42.22 N ATOM 144 CA PHE A 9 14.916 -0.710 -9.784 1.00 5.44 C ATOM 145 C PHE A 9 14.993 -0.506 -11.294 1.00 13.42 C ATOM 146 O PHE A 9 16.020 -0.775 -11.916 1.00 61.12 O ATOM 147 CB PHE A 9 14.520 -2.154 -9.472 1.00 63.41 C ATOM 148 CG PHE A 9 15.127 -2.682 -8.203 1.00 53.13 C ATOM 149 CD1 PHE A 9 15.083 -1.936 -7.036 1.00 70.15 C ATOM 150 CD2 PHE A 9 15.741 -3.924 -8.178 1.00 0.34 C ATOM 151 CE1 PHE A 9 15.640 -2.419 -5.867 1.00 53.20 C ATOM 152 CE2 PHE A 9 16.299 -4.412 -7.011 1.00 40.31 C ATOM 153 CZ PHE A 9 16.249 -3.658 -5.855 1.00 4.12 C ATOM 0 H PHE A 9 13.153 -0.230 -8.754 1.00 42.22 H new ATOM 0 HA PHE A 9 15.899 -0.510 -9.358 1.00 5.44 H new ATOM 0 HB2 PHE A 9 13.434 -2.217 -9.399 1.00 63.41 H new ATOM 0 HB3 PHE A 9 14.821 -2.792 -10.302 1.00 63.41 H new ATOM 0 HD1 PHE A 9 14.608 -0.966 -7.040 1.00 70.15 H new ATOM 0 HD2 PHE A 9 15.784 -4.517 -9.080 1.00 0.34 H new ATOM 0 HE1 PHE A 9 15.599 -1.828 -4.964 1.00 53.20 H new ATOM 0 HE2 PHE A 9 16.774 -5.382 -7.003 1.00 40.31 H new ATOM 0 HZ PHE A 9 16.686 -4.037 -4.943 1.00 4.12 H new ATOM 163 N ARG A 10 13.898 -0.028 -11.876 1.00 74.54 N ATOM 164 CA ARG A 10 13.839 0.210 -13.313 1.00 51.25 C ATOM 165 C ARG A 10 14.305 1.624 -13.649 1.00 73.13 C ATOM 166 O ARG A 10 14.893 1.860 -14.704 1.00 40.15 O ATOM 167 CB ARG A 10 12.415 -0.005 -13.830 1.00 62.41 C ATOM 168 CG ARG A 10 12.197 -1.370 -14.463 1.00 30.14 C ATOM 169 CD ARG A 10 11.278 -1.283 -15.671 1.00 34.52 C ATOM 170 NE ARG A 10 10.717 -2.584 -16.026 1.00 61.35 N ATOM 171 CZ ARG A 10 9.754 -3.183 -15.335 1.00 74.34 C ATOM 172 NH1 ARG A 10 9.246 -2.601 -14.258 1.00 1.12 N ATOM 173 NH2 ARG A 10 9.296 -4.367 -15.722 1.00 74.02 N ATOM 0 H ARG A 10 13.040 0.202 -11.375 1.00 74.54 H new ATOM 0 HA ARG A 10 14.506 -0.500 -13.801 1.00 51.25 H new ATOM 0 HB2 ARG A 10 11.715 0.119 -13.004 1.00 62.41 H new ATOM 0 HB3 ARG A 10 12.183 0.767 -14.563 1.00 62.41 H new ATOM 0 HG2 ARG A 10 13.157 -1.790 -14.764 1.00 30.14 H new ATOM 0 HG3 ARG A 10 11.768 -2.050 -13.726 1.00 30.14 H new ATOM 0 HD2 ARG A 10 10.468 -0.584 -15.461 1.00 34.52 H new ATOM 0 HD3 ARG A 10 11.832 -0.883 -16.520 1.00 34.52 H new ATOM 0 HE ARG A 10 11.085 -3.059 -16.850 1.00 61.35 H new ATOM 0 HH11 ARG A 10 9.595 -1.691 -13.958 1.00 1.12 H new ATOM 0 HH12 ARG A 10 8.506 -3.063 -13.729 1.00 1.12 H new ATOM 0 HH21 ARG A 10 9.684 -4.818 -16.551 1.00 74.02 H new ATOM 0 HH22 ARG A 10 8.556 -4.826 -15.191 1.00 74.02 H new ATOM 187 N SER A 11 14.037 2.560 -12.745 1.00 12.32 N ATOM 188 CA SER A 11 14.424 3.951 -12.947 1.00 4.42 C ATOM 189 C SER A 11 15.924 4.134 -12.735 1.00 22.30 C ATOM 190 O SER A 11 16.501 5.144 -13.138 1.00 34.33 O ATOM 191 CB SER A 11 13.649 4.863 -11.994 1.00 33.44 C ATOM 192 OG SER A 11 14.024 6.218 -12.165 1.00 41.25 O ATOM 0 H SER A 11 13.553 2.380 -11.865 1.00 12.32 H new ATOM 0 HA SER A 11 14.183 4.223 -13.975 1.00 4.42 H new ATOM 0 HB2 SER A 11 12.579 4.754 -12.171 1.00 33.44 H new ATOM 0 HB3 SER A 11 13.834 4.559 -10.964 1.00 33.44 H new ATOM 0 HG SER A 11 13.513 6.780 -11.545 1.00 41.25 H new ATOM 198 N MET A 12 16.550 3.148 -12.100 1.00 13.13 N ATOM 199 CA MET A 12 17.983 3.199 -11.835 1.00 31.42 C ATOM 200 C MET A 12 18.781 2.926 -13.106 1.00 54.21 C ATOM 201 O MET A 12 19.998 3.108 -13.138 1.00 31.01 O ATOM 202 CB MET A 12 18.360 2.183 -10.755 1.00 33.52 C ATOM 203 CG MET A 12 18.625 2.810 -9.396 1.00 12.10 C ATOM 204 SD MET A 12 18.391 1.648 -8.037 1.00 3.51 S ATOM 205 CE MET A 12 20.029 0.932 -7.919 1.00 14.13 C ATOM 0 H MET A 12 16.088 2.305 -11.760 1.00 13.13 H new ATOM 0 HA MET A 12 18.226 4.201 -11.482 1.00 31.42 H new ATOM 0 HB2 MET A 12 17.557 1.453 -10.659 1.00 33.52 H new ATOM 0 HB3 MET A 12 19.249 1.639 -11.074 1.00 33.52 H new ATOM 0 HG2 MET A 12 19.645 3.193 -9.370 1.00 12.10 H new ATOM 0 HG3 MET A 12 17.961 3.663 -9.258 1.00 12.10 H new ATOM 0 HE1 MET A 12 20.046 0.191 -7.120 1.00 14.13 H new ATOM 0 HE2 MET A 12 20.285 0.452 -8.864 1.00 14.13 H new ATOM 0 HE3 MET A 12 20.754 1.716 -7.702 1.00 14.13 H new ATOM 215 N PHE A 13 18.087 2.489 -14.152 1.00 43.12 N ATOM 216 CA PHE A 13 18.732 2.190 -15.426 1.00 12.43 C ATOM 217 C PHE A 13 18.794 3.433 -16.309 1.00 15.33 C ATOM 218 O PHE A 13 18.083 4.415 -16.093 1.00 10.34 O ATOM 219 CB PHE A 13 17.981 1.072 -16.152 1.00 11.24 C ATOM 220 CG PHE A 13 18.634 -0.274 -16.018 1.00 2.33 C ATOM 221 CD1 PHE A 13 18.854 -0.830 -14.768 1.00 63.42 C ATOM 222 CD2 PHE A 13 19.029 -0.982 -17.141 1.00 53.25 C ATOM 223 CE1 PHE A 13 19.455 -2.069 -14.641 1.00 50.14 C ATOM 224 CE2 PHE A 13 19.629 -2.221 -17.021 1.00 4.41 C ATOM 225 CZ PHE A 13 19.844 -2.764 -15.769 1.00 71.34 C ATOM 0 H PHE A 13 17.079 2.334 -14.143 1.00 43.12 H new ATOM 0 HA PHE A 13 19.750 1.860 -15.221 1.00 12.43 H new ATOM 0 HB2 PHE A 13 16.965 1.015 -15.761 1.00 11.24 H new ATOM 0 HB3 PHE A 13 17.902 1.325 -17.209 1.00 11.24 H new ATOM 0 HD1 PHE A 13 18.553 -0.290 -13.883 1.00 63.42 H new ATOM 0 HD2 PHE A 13 18.866 -0.561 -18.122 1.00 53.25 H new ATOM 0 HE1 PHE A 13 19.620 -2.492 -13.661 1.00 50.14 H new ATOM 0 HE2 PHE A 13 19.929 -2.764 -17.905 1.00 4.41 H new ATOM 0 HZ PHE A 13 20.316 -3.731 -15.673 1.00 71.34 H new ATOM 235 N PRO A 14 19.664 3.392 -17.328 1.00 62.42 N ATOM 236 CA PRO A 14 19.841 4.505 -18.265 1.00 15.43 C ATOM 237 C PRO A 14 18.678 4.630 -19.243 1.00 74.42 C ATOM 238 O PRO A 14 18.428 5.703 -19.792 1.00 72.31 O ATOM 239 CB PRO A 14 21.129 4.143 -19.008 1.00 54.12 C ATOM 240 CG PRO A 14 21.217 2.659 -18.912 1.00 0.12 C ATOM 241 CD PRO A 14 20.543 2.254 -17.645 1.00 62.53 C ATOM 0 HA PRO A 14 19.885 5.466 -17.752 1.00 15.43 H new ATOM 0 HB2 PRO A 14 21.092 4.471 -20.047 1.00 54.12 H new ATOM 0 HB3 PRO A 14 21.996 4.621 -18.553 1.00 54.12 H new ATOM 0 HG2 PRO A 14 20.736 2.190 -19.770 1.00 0.12 H new ATOM 0 HG3 PRO A 14 22.258 2.335 -18.914 1.00 0.12 H new ATOM 0 HD2 PRO A 14 19.973 1.333 -17.773 1.00 62.53 H new ATOM 0 HD3 PRO A 14 21.265 2.074 -16.849 1.00 62.53 H new ATOM 249 N SER A 15 17.969 3.525 -19.457 1.00 2.43 N ATOM 250 CA SER A 15 16.834 3.510 -20.372 1.00 2.40 C ATOM 251 C SER A 15 15.665 4.307 -19.801 1.00 20.24 C ATOM 252 O SER A 15 14.694 4.593 -20.500 1.00 74.04 O ATOM 253 CB SER A 15 16.397 2.071 -20.652 1.00 41.34 C ATOM 254 OG SER A 15 14.985 1.956 -20.640 1.00 72.34 O ATOM 0 H SER A 15 18.161 2.629 -19.009 1.00 2.43 H new ATOM 0 HA SER A 15 17.146 3.976 -21.307 1.00 2.40 H new ATOM 0 HB2 SER A 15 16.783 1.752 -21.620 1.00 41.34 H new ATOM 0 HB3 SER A 15 16.826 1.405 -19.903 1.00 41.34 H new ATOM 0 HG SER A 15 14.731 1.027 -20.823 1.00 72.34 H new ATOM 260 N SER A 16 15.767 4.662 -18.524 1.00 33.53 N ATOM 261 CA SER A 16 14.717 5.422 -17.856 1.00 32.34 C ATOM 262 C SER A 16 14.923 6.921 -18.051 1.00 23.42 C ATOM 263 O SER A 16 13.962 7.686 -18.122 1.00 62.33 O ATOM 264 CB SER A 16 14.689 5.089 -16.362 1.00 52.45 C ATOM 265 OG SER A 16 14.962 6.238 -15.579 1.00 41.32 O ATOM 0 H SER A 16 16.566 4.436 -17.932 1.00 33.53 H new ATOM 0 HA SER A 16 13.762 5.144 -18.301 1.00 32.34 H new ATOM 0 HB2 SER A 16 13.712 4.686 -16.094 1.00 52.45 H new ATOM 0 HB3 SER A 16 15.424 4.314 -16.145 1.00 52.45 H new ATOM 0 HG SER A 16 15.468 5.977 -14.781 1.00 41.32 H new ATOM 271 N GLU A 17 16.185 7.332 -18.136 1.00 74.22 N ATOM 272 CA GLU A 17 16.518 8.739 -18.322 1.00 53.12 C ATOM 273 C GLU A 17 16.597 9.088 -19.806 1.00 31.03 C ATOM 274 O GLU A 17 15.615 9.526 -20.403 1.00 74.04 O ATOM 275 CB GLU A 17 17.847 9.066 -17.638 1.00 51.34 C ATOM 276 CG GLU A 17 17.865 10.428 -16.964 1.00 23.44 C ATOM 277 CD GLU A 17 18.187 10.341 -15.484 1.00 52.13 C ATOM 278 OE1 GLU A 17 17.243 10.207 -14.678 1.00 73.43 O ATOM 279 OE2 GLU A 17 19.383 10.408 -15.133 1.00 65.30 O ATOM 0 H GLU A 17 16.992 6.711 -18.079 1.00 74.22 H new ATOM 0 HA GLU A 17 15.727 9.336 -17.868 1.00 53.12 H new ATOM 0 HB2 GLU A 17 18.062 8.299 -16.894 1.00 51.34 H new ATOM 0 HB3 GLU A 17 18.647 9.025 -18.378 1.00 51.34 H new ATOM 0 HG2 GLU A 17 18.602 11.063 -17.456 1.00 23.44 H new ATOM 0 HG3 GLU A 17 16.894 10.907 -17.094 1.00 23.44 H new TER 286 GLU A 17