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+ 155:sc= -0.987 (180deg=-1.63!) 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=-0.024) 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 164:sc= -0.0212 (180deg=-0.31) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.350 0.327 0.438 1.00 32.31 N ATOM 2 CA LYS A 1 1.946 0.347 -0.892 1.00 61.33 C ATOM 3 C LYS A 1 2.771 1.613 -1.100 1.00 54.10 C ATOM 4 O LYS A 1 3.843 1.576 -1.705 1.00 21.24 O ATOM 5 CB LYS A 1 0.857 0.253 -1.963 1.00 51.23 C ATOM 6 CG LYS A 1 -0.387 1.062 -1.638 1.00 43.44 C ATOM 7 CD LYS A 1 -0.782 1.966 -2.795 1.00 31.45 C ATOM 8 CE LYS A 1 -1.734 1.263 -3.751 1.00 23.14 C ATOM 9 NZ LYS A 1 -3.117 1.805 -3.655 1.00 12.34 N ATOM 0 H1 LYS A 1 0.497 -0.268 0.427 1.00 32.31 H new ATOM 0 H2 LYS A 1 2.034 -0.060 1.119 1.00 32.31 H new ATOM 0 H3 LYS A 1 1.093 1.295 0.718 1.00 32.31 H new ATOM 0 HA LYS A 1 2.608 -0.515 -0.979 1.00 61.33 H new ATOM 0 HB2 LYS A 1 1.264 0.595 -2.914 1.00 51.23 H new ATOM 0 HB3 LYS A 1 0.577 -0.792 -2.094 1.00 51.23 H new ATOM 0 HG2 LYS A 1 -1.211 0.387 -1.405 1.00 43.44 H new ATOM 0 HG3 LYS A 1 -0.208 1.665 -0.748 1.00 43.44 H new ATOM 0 HD2 LYS A 1 -1.254 2.869 -2.408 1.00 31.45 H new ATOM 0 HD3 LYS A 1 0.112 2.280 -3.335 1.00 31.45 H new ATOM 0 HE2 LYS A 1 -1.371 1.374 -4.773 1.00 23.14 H new ATOM 0 HE3 LYS A 1 -1.746 0.195 -3.532 1.00 23.14 H new ATOM 0 HZ1 LYS A 1 -3.735 1.300 -4.322 1.00 12.34 H new ATOM 0 HZ2 LYS A 1 -3.474 1.676 -2.687 1.00 12.34 H new ATOM 0 HZ3 LYS A 1 -3.110 2.818 -3.889 1.00 12.34 H new ATOM 23 N LEU A 2 2.264 2.732 -0.594 1.00 45.54 N ATOM 24 CA LEU A 2 2.955 4.011 -0.723 1.00 63.11 C ATOM 25 C LEU A 2 4.412 3.889 -0.287 1.00 12.32 C ATOM 26 O LEU A 2 4.706 3.757 0.900 1.00 12.04 O ATOM 27 CB LEU A 2 2.249 5.081 0.111 1.00 32.00 C ATOM 28 CG LEU A 2 1.004 5.708 -0.517 1.00 52.33 C ATOM 29 CD1 LEU A 2 0.119 4.636 -1.134 1.00 0.02 C ATOM 30 CD2 LEU A 2 0.230 6.510 0.519 1.00 51.10 C ATOM 0 H LEU A 2 1.378 2.780 -0.091 1.00 45.54 H new ATOM 0 HA LEU A 2 2.932 4.304 -1.773 1.00 63.11 H new ATOM 0 HB2 LEU A 2 1.966 4.640 1.067 1.00 32.00 H new ATOM 0 HB3 LEU A 2 2.963 5.876 0.325 1.00 32.00 H new ATOM 0 HG LEU A 2 1.323 6.386 -1.308 1.00 52.33 H new ATOM 0 HD11 LEU A 2 -0.762 5.101 -1.576 1.00 0.02 H new ATOM 0 HD12 LEU A 2 0.675 4.105 -1.907 1.00 0.02 H new ATOM 0 HD13 LEU A 2 -0.191 3.932 -0.362 1.00 0.02 H new ATOM 0 HD21 LEU A 2 -0.653 6.949 0.054 1.00 51.10 H new ATOM 0 HD22 LEU A 2 -0.077 5.853 1.333 1.00 51.10 H new ATOM 0 HD23 LEU A 2 0.865 7.303 0.913 1.00 51.10 H new ATOM 42 N GLY A 3 5.321 3.937 -1.256 1.00 53.11 N ATOM 43 CA GLY A 3 6.736 3.833 -0.952 1.00 31.12 C ATOM 44 C GLY A 3 7.365 2.586 -1.540 1.00 61.40 C ATOM 45 O GLY A 3 8.576 2.536 -1.758 1.00 31.34 O ATOM 0 H GLY A 3 5.103 4.046 -2.246 1.00 53.11 H new ATOM 0 HA2 GLY A 3 7.253 4.713 -1.336 1.00 31.12 H new ATOM 0 HA3 GLY A 3 6.873 3.830 0.129 1.00 31.12 H new ATOM 49 N PHE A 4 6.542 1.574 -1.797 1.00 1.32 N ATOM 50 CA PHE A 4 7.025 0.319 -2.361 1.00 5.52 C ATOM 51 C PHE A 4 7.083 0.394 -3.884 1.00 14.02 C ATOM 52 O PHE A 4 8.067 -0.014 -4.500 1.00 43.11 O ATOM 53 CB PHE A 4 6.124 -0.839 -1.929 1.00 61.11 C ATOM 54 CG PHE A 4 5.340 -1.442 -3.059 1.00 52.24 C ATOM 55 CD1 PHE A 4 5.906 -2.409 -3.875 1.00 12.24 C ATOM 56 CD2 PHE A 4 4.036 -1.042 -3.306 1.00 45.25 C ATOM 57 CE1 PHE A 4 5.187 -2.964 -4.916 1.00 35.32 C ATOM 58 CE2 PHE A 4 3.312 -1.594 -4.346 1.00 60.11 C ATOM 59 CZ PHE A 4 3.888 -2.557 -5.151 1.00 73.41 C ATOM 0 H PHE A 4 5.537 1.599 -1.623 1.00 1.32 H new ATOM 0 HA PHE A 4 8.033 0.145 -1.985 1.00 5.52 H new ATOM 0 HB2 PHE A 4 6.737 -1.614 -1.469 1.00 61.11 H new ATOM 0 HB3 PHE A 4 5.432 -0.485 -1.165 1.00 61.11 H new ATOM 0 HD1 PHE A 4 6.921 -2.732 -3.695 1.00 12.24 H new ATOM 0 HD2 PHE A 4 3.580 -0.290 -2.679 1.00 45.25 H new ATOM 0 HE1 PHE A 4 5.640 -3.715 -5.546 1.00 35.32 H new ATOM 0 HE2 PHE A 4 2.297 -1.273 -4.529 1.00 60.11 H new ATOM 0 HZ PHE A 4 3.324 -2.991 -5.963 1.00 73.41 H new ATOM 69 N PHE A 5 6.019 0.917 -4.485 1.00 2.41 N ATOM 70 CA PHE A 5 5.946 1.045 -5.936 1.00 24.53 C ATOM 71 C PHE A 5 6.685 2.292 -6.410 1.00 45.32 C ATOM 72 O PHE A 5 7.177 2.346 -7.538 1.00 13.32 O ATOM 73 CB PHE A 5 4.487 1.098 -6.392 1.00 12.34 C ATOM 74 CG PHE A 5 3.729 2.272 -5.839 1.00 61.51 C ATOM 75 CD1 PHE A 5 3.067 2.176 -4.626 1.00 10.23 C ATOM 76 CD2 PHE A 5 3.679 3.470 -6.533 1.00 23.12 C ATOM 77 CE1 PHE A 5 2.368 3.254 -4.116 1.00 4.14 C ATOM 78 CE2 PHE A 5 2.983 4.551 -6.027 1.00 54.44 C ATOM 79 CZ PHE A 5 2.327 4.443 -4.817 1.00 1.54 C ATOM 0 H PHE A 5 5.196 1.259 -3.990 1.00 2.41 H new ATOM 0 HA PHE A 5 6.425 0.171 -6.377 1.00 24.53 H new ATOM 0 HB2 PHE A 5 4.456 1.136 -7.481 1.00 12.34 H new ATOM 0 HB3 PHE A 5 3.987 0.178 -6.091 1.00 12.34 H new ATOM 0 HD1 PHE A 5 3.097 1.249 -4.073 1.00 10.23 H new ATOM 0 HD2 PHE A 5 4.190 3.560 -7.480 1.00 23.12 H new ATOM 0 HE1 PHE A 5 1.854 3.166 -3.170 1.00 4.14 H new ATOM 0 HE2 PHE A 5 2.952 5.480 -6.578 1.00 54.44 H new ATOM 0 HZ PHE A 5 1.783 5.287 -4.419 1.00 1.54 H new ATOM 89 N LYS A 6 6.760 3.295 -5.541 1.00 72.32 N ATOM 90 CA LYS A 6 7.439 4.543 -5.869 1.00 33.15 C ATOM 91 C LYS A 6 8.937 4.317 -6.044 1.00 41.51 C ATOM 92 O LYS A 6 9.573 4.944 -6.892 1.00 3.04 O ATOM 93 CB LYS A 6 7.194 5.583 -4.773 1.00 53.21 C ATOM 94 CG LYS A 6 6.796 6.948 -5.308 1.00 71.24 C ATOM 95 CD LYS A 6 5.468 6.893 -6.045 1.00 31.43 C ATOM 96 CE LYS A 6 4.903 8.285 -6.281 1.00 0.04 C ATOM 97 NZ LYS A 6 4.692 8.560 -7.729 1.00 32.12 N ATOM 0 H LYS A 6 6.359 3.268 -4.604 1.00 72.32 H new ATOM 0 HA LYS A 6 7.033 4.913 -6.810 1.00 33.15 H new ATOM 0 HB2 LYS A 6 6.410 5.220 -4.108 1.00 53.21 H new ATOM 0 HB3 LYS A 6 8.098 5.687 -4.173 1.00 53.21 H new ATOM 0 HG2 LYS A 6 6.726 7.657 -4.483 1.00 71.24 H new ATOM 0 HG3 LYS A 6 7.571 7.316 -5.980 1.00 71.24 H new ATOM 0 HD2 LYS A 6 5.602 6.387 -7.001 1.00 31.43 H new ATOM 0 HD3 LYS A 6 4.755 6.303 -5.469 1.00 31.43 H new ATOM 0 HE2 LYS A 6 3.956 8.387 -5.750 1.00 0.04 H new ATOM 0 HE3 LYS A 6 5.583 9.028 -5.866 1.00 0.04 H new ATOM 0 HZ1 LYS A 6 4.306 9.518 -7.848 1.00 32.12 H new ATOM 0 HZ2 LYS A 6 5.599 8.487 -8.232 1.00 32.12 H new ATOM 0 HZ3 LYS A 6 4.023 7.867 -8.120 1.00 32.12 H new ATOM 111 N ARG A 7 9.494 3.419 -5.239 1.00 70.41 N ATOM 112 CA ARG A 7 10.917 3.111 -5.306 1.00 64.33 C ATOM 113 C ARG A 7 11.198 2.069 -6.386 1.00 1.41 C ATOM 114 O ARG A 7 12.258 2.080 -7.010 1.00 43.25 O ATOM 115 CB ARG A 7 11.416 2.604 -3.952 1.00 32.32 C ATOM 116 CG ARG A 7 12.878 2.188 -3.957 1.00 52.14 C ATOM 117 CD ARG A 7 13.045 0.734 -3.546 1.00 61.44 C ATOM 118 NE ARG A 7 14.261 0.522 -2.765 1.00 35.02 N ATOM 119 CZ ARG A 7 14.841 -0.663 -2.616 1.00 22.34 C ATOM 120 NH1 ARG A 7 14.320 -1.738 -3.192 1.00 3.31 N ATOM 121 NH2 ARG A 7 15.946 -0.776 -1.889 1.00 12.41 N ATOM 0 H ARG A 7 8.981 2.892 -4.532 1.00 70.41 H new ATOM 0 HA ARG A 7 11.449 4.027 -5.562 1.00 64.33 H new ATOM 0 HB2 ARG A 7 11.272 3.385 -3.206 1.00 32.32 H new ATOM 0 HB3 ARG A 7 10.806 1.754 -3.645 1.00 32.32 H new ATOM 0 HG2 ARG A 7 13.296 2.336 -4.953 1.00 52.14 H new ATOM 0 HG3 ARG A 7 13.441 2.827 -3.277 1.00 52.14 H new ATOM 0 HD2 ARG A 7 12.180 0.421 -2.962 1.00 61.44 H new ATOM 0 HD3 ARG A 7 13.072 0.106 -4.437 1.00 61.44 H new ATOM 0 HE ARG A 7 14.688 1.328 -2.309 1.00 35.02 H new ATOM 0 HH11 ARG A 7 13.471 -1.656 -3.752 1.00 3.31 H new ATOM 0 HH12 ARG A 7 14.768 -2.647 -3.075 1.00 3.31 H new ATOM 0 HH21 ARG A 7 16.350 0.048 -1.444 1.00 12.41 H new ATOM 0 HH22 ARG A 7 16.391 -1.687 -1.775 1.00 12.41 H new ATOM 135 N GLN A 8 10.241 1.172 -6.598 1.00 51.13 N ATOM 136 CA GLN A 8 10.386 0.124 -7.601 1.00 64.32 C ATOM 137 C GLN A 8 10.122 0.669 -9.001 1.00 21.11 C ATOM 138 O GLN A 8 10.616 0.129 -9.991 1.00 54.45 O ATOM 139 CB GLN A 8 9.431 -1.033 -7.303 1.00 11.13 C ATOM 140 CG GLN A 8 10.015 -2.401 -7.615 1.00 44.03 C ATOM 141 CD GLN A 8 9.930 -3.355 -6.440 1.00 13.41 C ATOM 142 OE1 GLN A 8 8.856 -3.567 -5.875 1.00 64.32 O ATOM 143 NE2 GLN A 8 11.063 -3.936 -6.065 1.00 3.53 N ATOM 0 H GLN A 8 9.357 1.150 -6.089 1.00 51.13 H new ATOM 0 HA GLN A 8 11.412 -0.242 -7.561 1.00 64.32 H new ATOM 0 HB2 GLN A 8 9.150 -0.999 -6.250 1.00 11.13 H new ATOM 0 HB3 GLN A 8 8.517 -0.897 -7.882 1.00 11.13 H new ATOM 0 HG2 GLN A 8 9.487 -2.831 -8.466 1.00 44.03 H new ATOM 0 HG3 GLN A 8 11.058 -2.287 -7.911 1.00 44.03 H new ATOM 0 HE21 GLN A 8 11.930 -3.731 -6.562 1.00 3.53 H new ATOM 0 HE22 GLN A 8 11.067 -4.587 -5.280 1.00 3.53 H new ATOM 152 N TYR A 9 9.341 1.740 -9.075 1.00 54.40 N ATOM 153 CA TYR A 9 9.008 2.357 -10.354 1.00 3.02 C ATOM 154 C TYR A 9 10.107 3.318 -10.797 1.00 63.33 C ATOM 155 O TYR A 9 10.357 3.487 -11.991 1.00 72.21 O ATOM 156 CB TYR A 9 7.675 3.100 -10.254 1.00 42.52 C ATOM 157 CG TYR A 9 6.470 2.188 -10.271 1.00 60.42 C ATOM 158 CD1 TYR A 9 6.614 0.813 -10.129 1.00 74.23 C ATOM 159 CD2 TYR A 9 5.188 2.699 -10.430 1.00 2.31 C ATOM 160 CE1 TYR A 9 5.516 -0.025 -10.145 1.00 35.42 C ATOM 161 CE2 TYR A 9 4.084 1.869 -10.445 1.00 64.11 C ATOM 162 CZ TYR A 9 4.253 0.507 -10.302 1.00 41.45 C ATOM 163 OH TYR A 9 3.156 -0.323 -10.319 1.00 22.34 O ATOM 0 H TYR A 9 8.926 2.200 -8.264 1.00 54.40 H new ATOM 0 HA TYR A 9 8.920 1.566 -11.099 1.00 3.02 H new ATOM 0 HB2 TYR A 9 7.664 3.686 -9.335 1.00 42.52 H new ATOM 0 HB3 TYR A 9 7.598 3.805 -11.082 1.00 42.52 H new ATOM 0 HD1 TYR A 9 7.601 0.393 -10.004 1.00 74.23 H new ATOM 0 HD2 TYR A 9 5.052 3.764 -10.544 1.00 2.31 H new ATOM 0 HE1 TYR A 9 5.646 -1.092 -10.035 1.00 35.42 H new ATOM 0 HE2 TYR A 9 3.094 2.284 -10.568 1.00 64.11 H new ATOM 0 HH TYR A 9 2.343 0.212 -10.437 1.00 22.34 H new ATOM 173 N LYS A 10 10.763 3.945 -9.827 1.00 13.24 N ATOM 174 CA LYS A 10 11.837 4.888 -10.114 1.00 1.25 C ATOM 175 C LYS A 10 13.116 4.154 -10.503 1.00 22.35 C ATOM 176 O LYS A 10 13.955 4.690 -11.227 1.00 71.52 O ATOM 177 CB LYS A 10 12.098 5.781 -8.898 1.00 64.41 C ATOM 178 CG LYS A 10 13.245 6.757 -9.096 1.00 13.33 C ATOM 179 CD LYS A 10 14.517 6.267 -8.425 1.00 12.35 C ATOM 180 CE LYS A 10 14.915 7.165 -7.263 1.00 23.20 C ATOM 181 NZ LYS A 10 14.365 6.674 -5.969 1.00 2.40 N ATOM 0 H LYS A 10 10.569 3.817 -8.834 1.00 13.24 H new ATOM 0 HA LYS A 10 11.526 5.510 -10.954 1.00 1.25 H new ATOM 0 HB2 LYS A 10 11.191 6.341 -8.667 1.00 64.41 H new ATOM 0 HB3 LYS A 10 12.313 5.151 -8.035 1.00 64.41 H new ATOM 0 HG2 LYS A 10 13.425 6.896 -10.162 1.00 13.33 H new ATOM 0 HG3 LYS A 10 12.970 7.730 -8.689 1.00 13.33 H new ATOM 0 HD2 LYS A 10 14.371 5.248 -8.066 1.00 12.35 H new ATOM 0 HD3 LYS A 10 15.326 6.235 -9.155 1.00 12.35 H new ATOM 0 HE2 LYS A 10 16.002 7.216 -7.199 1.00 23.20 H new ATOM 0 HE3 LYS A 10 14.558 8.178 -7.448 1.00 23.20 H new ATOM 0 HZ1 LYS A 10 14.658 7.313 -5.202 1.00 2.40 H new ATOM 0 HZ2 LYS A 10 13.327 6.649 -6.020 1.00 2.40 H new ATOM 0 HZ3 LYS A 10 14.725 5.717 -5.779 1.00 2.40 H new ATOM 195 N ASP A 11 13.258 2.925 -10.018 1.00 0.11 N ATOM 196 CA ASP A 11 14.434 2.116 -10.317 1.00 51.12 C ATOM 197 C ASP A 11 14.377 1.582 -11.745 1.00 71.10 C ATOM 198 O ASP A 11 15.389 1.542 -12.444 1.00 51.41 O ATOM 199 CB ASP A 11 14.545 0.954 -9.329 1.00 1.22 C ATOM 200 CG ASP A 11 15.578 1.209 -8.249 1.00 41.50 C ATOM 201 OD1 ASP A 11 16.636 1.791 -8.567 1.00 3.24 O ATOM 202 OD2 ASP A 11 15.329 0.827 -7.086 1.00 72.25 O ATOM 0 H ASP A 11 12.573 2.467 -9.416 1.00 0.11 H new ATOM 0 HA ASP A 11 15.315 2.750 -10.220 1.00 51.12 H new ATOM 0 HB2 ASP A 11 13.574 0.781 -8.865 1.00 1.22 H new ATOM 0 HB3 ASP A 11 14.806 0.045 -9.870 1.00 1.22 H new ATOM 207 N MET A 12 13.187 1.171 -12.171 1.00 13.14 N ATOM 208 CA MET A 12 12.998 0.639 -13.515 1.00 42.23 C ATOM 209 C MET A 12 12.877 1.768 -14.534 1.00 63.23 C ATOM 210 O MET A 12 13.090 1.563 -15.729 1.00 2.01 O ATOM 211 CB MET A 12 11.751 -0.246 -13.567 1.00 3.34 C ATOM 212 CG MET A 12 12.020 -1.644 -14.099 1.00 51.13 C ATOM 213 SD MET A 12 10.523 -2.643 -14.214 1.00 3.12 S ATOM 214 CE MET A 12 9.686 -1.843 -15.580 1.00 50.22 C ATOM 0 H MET A 12 12.339 1.196 -11.604 1.00 13.14 H new ATOM 0 HA MET A 12 13.872 0.038 -13.766 1.00 42.23 H new ATOM 0 HB2 MET A 12 11.328 -0.322 -12.565 1.00 3.34 H new ATOM 0 HB3 MET A 12 11.000 0.234 -14.194 1.00 3.34 H new ATOM 0 HG2 MET A 12 12.480 -1.571 -15.084 1.00 51.13 H new ATOM 0 HG3 MET A 12 12.737 -2.144 -13.448 1.00 51.13 H new ATOM 0 HE1 MET A 12 8.900 -2.497 -15.958 1.00 50.22 H new ATOM 0 HE2 MET A 12 9.246 -0.906 -15.239 1.00 50.22 H new ATOM 0 HE3 MET A 12 10.402 -1.639 -16.376 1.00 50.22 H new ATOM 224 N MET A 13 12.534 2.959 -14.054 1.00 21.50 N ATOM 225 CA MET A 13 12.386 4.119 -14.924 1.00 50.42 C ATOM 226 C MET A 13 13.748 4.639 -15.374 1.00 12.13 C ATOM 227 O MET A 13 13.838 5.467 -16.280 1.00 43.01 O ATOM 228 CB MET A 13 11.616 5.228 -14.204 1.00 41.33 C ATOM 229 CG MET A 13 10.161 5.334 -14.632 1.00 22.04 C ATOM 230 SD MET A 13 9.394 6.880 -14.109 1.00 23.24 S ATOM 231 CE MET A 13 8.563 7.373 -15.617 1.00 21.52 C ATOM 0 H MET A 13 12.353 3.146 -13.068 1.00 21.50 H new ATOM 0 HA MET A 13 11.825 3.811 -15.806 1.00 50.42 H new ATOM 0 HB2 MET A 13 11.658 5.050 -13.130 1.00 41.33 H new ATOM 0 HB3 MET A 13 12.111 6.181 -14.388 1.00 41.33 H new ATOM 0 HG2 MET A 13 10.099 5.251 -15.717 1.00 22.04 H new ATOM 0 HG3 MET A 13 9.602 4.496 -14.215 1.00 22.04 H new ATOM 0 HE1 MET A 13 8.041 8.316 -15.453 1.00 21.52 H new ATOM 0 HE2 MET A 13 9.297 7.498 -16.413 1.00 21.52 H new ATOM 0 HE3 MET A 13 7.844 6.605 -15.904 1.00 21.52 H new HETATM 241 N SEP A 14 14.804 4.148 -14.734 1.00 3.11 N HETATM 242 CA SEP A 14 16.161 4.566 -15.066 1.00 3.55 C HETATM 243 CB SEP A 14 16.995 4.724 -13.792 1.00 73.22 C HETATM 244 OG SEP A 14 17.157 6.091 -13.455 1.00 24.51 O HETATM 245 C SEP A 14 16.826 3.561 -16.001 1.00 43.52 C HETATM 246 O SEP A 14 17.620 3.933 -16.865 1.00 1.23 O HETATM 0 HB3 SEP A 14 16.511 4.198 -12.969 1.00 73.22 H new HETATM 0 HB2 SEP A 14 17.972 4.263 -13.934 1.00 73.22 H new HETATM 0 HA SEP A 14 16.104 5.528 -15.576 1.00 3.55 H new HETATM 0 H SEP A 14 14.538 4.005 -13.760 1.00 3.11 H new ATOM 251 N GLU A 15 16.495 2.286 -15.822 1.00 4.53 N ATOM 252 CA GLU A 15 17.061 1.227 -16.649 1.00 41.41 C ATOM 253 C GLU A 15 16.159 0.930 -17.843 1.00 61.44 C ATOM 254 O GLU A 15 16.637 0.675 -18.948 1.00 41.41 O ATOM 255 CB GLU A 15 17.265 -0.043 -15.821 1.00 44.01 C ATOM 256 CG GLU A 15 16.019 -0.491 -15.076 1.00 3.11 C ATOM 257 CD GLU A 15 16.218 -1.803 -14.342 1.00 42.04 C ATOM 258 OE1 GLU A 15 17.128 -1.873 -13.490 1.00 65.31 O ATOM 259 OE2 GLU A 15 15.465 -2.759 -14.620 1.00 54.03 O ATOM 0 H GLU A 15 15.838 1.962 -15.112 1.00 4.53 H new ATOM 0 HA GLU A 15 18.027 1.568 -17.021 1.00 41.41 H new ATOM 0 HB2 GLU A 15 17.593 -0.847 -16.480 1.00 44.01 H new ATOM 0 HB3 GLU A 15 18.066 0.127 -15.102 1.00 44.01 H new ATOM 0 HG2 GLU A 15 15.730 0.280 -14.362 1.00 3.11 H new ATOM 0 HG3 GLU A 15 15.196 -0.596 -15.783 1.00 3.11 H new ATOM 266 N GLY A 16 14.850 0.963 -17.612 1.00 21.30 N ATOM 267 CA GLY A 16 13.902 0.694 -18.677 1.00 35.12 C ATOM 268 C GLY A 16 14.086 -0.683 -19.284 1.00 0.31 C ATOM 269 O GLY A 16 13.606 -0.953 -20.384 1.00 35.34 O ATOM 0 H GLY A 16 14.429 1.171 -16.706 1.00 21.30 H new ATOM 0 HA2 GLY A 16 12.888 0.783 -18.287 1.00 35.12 H new ATOM 0 HA3 GLY A 16 14.012 1.449 -19.456 1.00 35.12 H new ATOM 273 N GLY A 17 14.786 -1.556 -18.566 1.00 4.41 N ATOM 274 CA GLY A 17 15.023 -2.900 -19.058 1.00 34.44 C ATOM 275 C GLY A 17 16.499 -3.230 -19.159 1.00 53.44 C ATOM 276 O GLY A 17 17.012 -4.100 -18.456 1.00 64.03 O ATOM 0 H GLY A 17 15.193 -1.356 -17.652 1.00 4.41 H new ATOM 0 HA2 GLY A 17 14.538 -3.617 -18.395 1.00 34.44 H new ATOM 0 HA3 GLY A 17 14.561 -3.011 -20.039 1.00 34.44 H new ATOM 280 N PRO A 18 17.206 -2.524 -20.054 1.00 50.03 N ATOM 281 CA PRO A 18 18.642 -2.729 -20.268 1.00 33.12 C ATOM 282 C PRO A 18 19.478 -2.252 -19.085 1.00 34.41 C ATOM 283 O PRO A 18 18.971 -1.650 -18.138 1.00 53.34 O ATOM 284 CB PRO A 18 18.940 -1.884 -21.509 1.00 1.14 C ATOM 285 CG PRO A 18 17.887 -0.830 -21.512 1.00 33.53 C ATOM 286 CD PRO A 18 16.659 -1.471 -20.926 1.00 73.13 C ATOM 0 HA PRO A 18 18.890 -3.784 -20.384 1.00 33.12 H new ATOM 0 HB2 PRO A 18 19.937 -1.447 -21.460 1.00 1.14 H new ATOM 0 HB3 PRO A 18 18.900 -2.486 -22.417 1.00 1.14 H new ATOM 0 HG2 PRO A 18 18.196 0.033 -20.922 1.00 33.53 H new ATOM 0 HG3 PRO A 18 17.696 -0.472 -22.524 1.00 33.53 H new ATOM 0 HD2 PRO A 18 16.061 -0.754 -20.363 1.00 73.13 H new ATOM 0 HD3 PRO A 18 16.014 -1.886 -21.701 1.00 73.13 H new ATOM 294 N PRO A 19 20.789 -2.527 -19.137 1.00 44.24 N ATOM 295 CA PRO A 19 21.723 -2.134 -18.078 1.00 45.53 C ATOM 296 C PRO A 19 21.941 -0.625 -18.028 1.00 62.11 C ATOM 297 O PRO A 19 23.038 -0.137 -18.297 1.00 22.24 O ATOM 298 CB PRO A 19 23.020 -2.848 -18.466 1.00 24.44 C ATOM 299 CG PRO A 19 22.922 -3.038 -19.940 1.00 24.40 C ATOM 300 CD PRO A 19 21.462 -3.242 -20.235 1.00 40.42 C ATOM 0 HA PRO A 19 21.353 -2.401 -17.088 1.00 45.53 H new ATOM 0 HB2 PRO A 19 23.894 -2.253 -18.201 1.00 24.44 H new ATOM 0 HB3 PRO A 19 23.116 -3.803 -17.949 1.00 24.44 H new ATOM 0 HG2 PRO A 19 23.310 -2.169 -20.472 1.00 24.40 H new ATOM 0 HG3 PRO A 19 23.509 -3.898 -20.263 1.00 24.40 H new ATOM 0 HD2 PRO A 19 21.188 -2.834 -21.208 1.00 40.42 H new ATOM 0 HD3 PRO A 19 21.198 -4.300 -20.247 1.00 40.42 H new ATOM 308 N GLY A 20 20.888 0.109 -17.682 1.00 2.24 N ATOM 309 CA GLY A 20 20.986 1.555 -17.602 1.00 71.03 C ATOM 310 C GLY A 20 21.159 2.200 -18.963 1.00 71.10 C ATOM 311 O GLY A 20 21.962 3.118 -19.124 1.00 40.34 O ATOM 0 H GLY A 20 19.969 -0.272 -17.456 1.00 2.24 H new ATOM 0 HA2 GLY A 20 20.089 1.951 -17.127 1.00 71.03 H new ATOM 0 HA3 GLY A 20 21.829 1.824 -16.966 1.00 71.03 H new ATOM 315 N ALA A 21 20.405 1.717 -19.945 1.00 52.31 N ATOM 316 CA ALA A 21 20.478 2.253 -21.299 1.00 4.03 C ATOM 317 C ALA A 21 19.378 3.280 -21.543 1.00 42.31 C ATOM 318 O ALA A 21 19.655 4.459 -21.760 1.00 42.35 O ATOM 319 CB ALA A 21 20.387 1.127 -22.318 1.00 25.13 C ATOM 0 H ALA A 21 19.737 0.955 -19.828 1.00 52.31 H new ATOM 0 HA ALA A 21 21.439 2.755 -21.413 1.00 4.03 H new ATOM 0 HB1 ALA A 21 20.443 1.542 -23.324 1.00 25.13 H new ATOM 0 HB2 ALA A 21 21.212 0.431 -22.166 1.00 25.13 H new ATOM 0 HB3 ALA A 21 19.441 0.600 -22.195 1.00 25.13 H new ATOM 325 N GLU A 22 18.130 2.824 -21.507 1.00 20.05 N ATOM 326 CA GLU A 22 16.989 3.705 -21.726 1.00 32.31 C ATOM 327 C GLU A 22 16.160 3.848 -20.453 1.00 13.31 C ATOM 328 O GLU A 22 15.730 2.866 -19.848 1.00 14.11 O ATOM 329 CB GLU A 22 16.113 3.168 -22.860 1.00 51.21 C ATOM 330 CG GLU A 22 16.647 3.489 -24.246 1.00 5.02 C ATOM 331 CD GLU A 22 16.567 2.306 -25.190 1.00 63.45 C ATOM 332 OE1 GLU A 22 17.050 1.216 -24.818 1.00 24.15 O ATOM 333 OE2 GLU A 22 16.022 2.469 -26.302 1.00 22.31 O ATOM 0 H GLU A 22 17.884 1.850 -21.328 1.00 20.05 H new ATOM 0 HA GLU A 22 17.369 4.688 -22.004 1.00 32.31 H new ATOM 0 HB2 GLU A 22 16.022 2.087 -22.756 1.00 51.21 H new ATOM 0 HB3 GLU A 22 15.110 3.583 -22.761 1.00 51.21 H new ATOM 0 HG2 GLU A 22 16.082 4.322 -24.665 1.00 5.02 H new ATOM 0 HG3 GLU A 22 17.684 3.815 -24.165 1.00 5.02 H new ATOM 340 N PRO A 23 15.930 5.102 -20.035 1.00 41.12 N ATOM 341 CA PRO A 23 15.152 5.405 -18.831 1.00 13.14 C ATOM 342 C PRO A 23 13.670 5.087 -19.002 1.00 64.43 C ATOM 343 O PRO A 23 12.871 5.966 -19.320 1.00 15.31 O ATOM 344 CB PRO A 23 15.357 6.911 -18.645 1.00 71.40 C ATOM 345 CG PRO A 23 15.663 7.422 -20.010 1.00 50.32 C ATOM 346 CD PRO A 23 16.412 6.320 -20.707 1.00 43.51 C ATOM 0 HA PRO A 23 15.474 4.808 -17.978 1.00 13.14 H new ATOM 0 HB2 PRO A 23 14.465 7.385 -18.236 1.00 71.40 H new ATOM 0 HB3 PRO A 23 16.173 7.117 -17.953 1.00 71.40 H new ATOM 0 HG2 PRO A 23 14.748 7.672 -20.547 1.00 50.32 H new ATOM 0 HG3 PRO A 23 16.263 8.331 -19.961 1.00 50.32 H new ATOM 0 HD2 PRO A 23 16.197 6.301 -21.775 1.00 43.51 H new ATOM 0 HD3 PRO A 23 17.490 6.438 -20.601 1.00 43.51 H new ATOM 354 N GLN A 24 13.313 3.824 -18.790 1.00 13.31 N ATOM 355 CA GLN A 24 11.927 3.391 -18.922 1.00 33.02 C ATOM 356 C GLN A 24 11.469 2.642 -17.675 1.00 25.15 C ATOM 357 O GLN A 24 10.444 1.960 -17.688 1.00 63.41 O ATOM 358 CB GLN A 24 11.764 2.500 -20.155 1.00 11.14 C ATOM 359 CG GLN A 24 10.733 3.016 -21.146 1.00 22.41 C ATOM 360 CD GLN A 24 10.551 2.090 -22.332 1.00 75.33 C ATOM 361 OE1 GLN A 24 11.324 1.151 -22.527 1.00 13.30 O ATOM 362 NE2 GLN A 24 9.524 2.349 -23.133 1.00 53.14 N ATOM 0 H GLN A 24 13.963 3.084 -18.527 1.00 13.31 H new ATOM 0 HA GLN A 24 11.305 4.279 -19.039 1.00 33.02 H new ATOM 0 HB2 GLN A 24 12.727 2.411 -20.658 1.00 11.14 H new ATOM 0 HB3 GLN A 24 11.478 1.498 -19.834 1.00 11.14 H new ATOM 0 HG2 GLN A 24 9.777 3.142 -20.638 1.00 22.41 H new ATOM 0 HG3 GLN A 24 11.037 4.001 -21.502 1.00 22.41 H new ATOM 0 HE21 GLN A 24 8.908 3.138 -22.934 1.00 53.14 H new ATOM 0 HE22 GLN A 24 9.351 1.759 -23.947 1.00 53.14 H new TER 371 GLN A 24