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 Single : A 1 LYS N :NH3+ 157:sc= -1.25 (180deg=-1.88!) USER MOD Single : A 1 LYS NZ :NH3+ 160:sc= -0.0323 (180deg=-0.212) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -139:sc= -1.7 (180deg=-3.57!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0548 K(o=-0.055,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.139 0.067 0.120 1.00 54.32 N ATOM 2 CA LYS A 1 1.790 0.116 -1.184 1.00 32.41 C ATOM 3 C LYS A 1 2.673 1.353 -1.305 1.00 44.02 C ATOM 4 O LYS A 1 3.746 1.306 -1.908 1.00 64.41 O ATOM 5 CB LYS A 1 0.743 0.112 -2.300 1.00 61.22 C ATOM 6 CG LYS A 1 -0.502 0.917 -1.969 1.00 62.25 C ATOM 7 CD LYS A 1 -0.826 1.918 -3.066 1.00 33.42 C ATOM 8 CE LYS A 1 -1.888 1.381 -4.014 1.00 44.10 C ATOM 9 NZ LYS A 1 -3.225 1.306 -3.364 1.00 53.00 N ATOM 0 H1 LYS A 1 0.282 -0.519 0.058 1.00 54.32 H new ATOM 0 H2 LYS A 1 1.791 -0.345 0.818 1.00 54.32 H new ATOM 0 H3 LYS A 1 0.879 1.030 0.415 1.00 54.32 H new ATOM 0 HA LYS A 1 2.419 -0.769 -1.282 1.00 32.41 H new ATOM 0 HB2 LYS A 1 1.192 0.511 -3.210 1.00 61.22 H new ATOM 0 HB3 LYS A 1 0.454 -0.917 -2.512 1.00 61.22 H new ATOM 0 HG2 LYS A 1 -1.347 0.242 -1.830 1.00 62.25 H new ATOM 0 HG3 LYS A 1 -0.356 1.444 -1.026 1.00 62.25 H new ATOM 0 HD2 LYS A 1 -1.173 2.850 -2.619 1.00 33.42 H new ATOM 0 HD3 LYS A 1 0.079 2.151 -3.626 1.00 33.42 H new ATOM 0 HE2 LYS A 1 -1.947 2.022 -4.893 1.00 44.10 H new ATOM 0 HE3 LYS A 1 -1.597 0.390 -4.361 1.00 44.10 H new ATOM 0 HZ1 LYS A 1 -3.964 1.269 -4.094 1.00 53.00 H new ATOM 0 HZ2 LYS A 1 -3.277 0.450 -2.775 1.00 53.00 H new ATOM 0 HZ3 LYS A 1 -3.369 2.146 -2.768 1.00 53.00 H new ATOM 23 N LEU A 2 2.217 2.459 -0.728 1.00 30.00 N ATOM 24 CA LEU A 2 2.967 3.710 -0.770 1.00 61.51 C ATOM 25 C LEU A 2 4.412 3.493 -0.331 1.00 14.15 C ATOM 26 O LEU A 2 4.686 3.274 0.849 1.00 42.25 O ATOM 27 CB LEU A 2 2.301 4.757 0.124 1.00 23.23 C ATOM 28 CG LEU A 2 1.091 5.477 -0.472 1.00 4.11 C ATOM 29 CD1 LEU A 2 0.167 4.486 -1.162 1.00 14.15 C ATOM 30 CD2 LEU A 2 0.343 6.245 0.608 1.00 50.55 C ATOM 0 H LEU A 2 1.331 2.515 -0.225 1.00 30.00 H new ATOM 0 HA LEU A 2 2.970 4.070 -1.799 1.00 61.51 H new ATOM 0 HB2 LEU A 2 1.990 4.271 1.049 1.00 23.23 H new ATOM 0 HB3 LEU A 2 3.048 5.505 0.392 1.00 23.23 H new ATOM 0 HG LEU A 2 1.446 6.190 -1.217 1.00 4.11 H new ATOM 0 HD11 LEU A 2 -0.688 5.017 -1.580 1.00 14.15 H new ATOM 0 HD12 LEU A 2 0.708 3.981 -1.963 1.00 14.15 H new ATOM 0 HD13 LEU A 2 -0.181 3.749 -0.439 1.00 14.15 H new ATOM 0 HD21 LEU A 2 -0.515 6.751 0.166 1.00 50.55 H new ATOM 0 HD22 LEU A 2 -0.000 5.552 1.376 1.00 50.55 H new ATOM 0 HD23 LEU A 2 1.008 6.983 1.057 1.00 50.55 H new ATOM 42 N GLY A 3 5.332 3.558 -1.288 1.00 3.03 N ATOM 43 CA GLY A 3 6.738 3.369 -0.979 1.00 53.21 C ATOM 44 C GLY A 3 7.314 2.130 -1.635 1.00 52.01 C ATOM 45 O GLY A 3 8.523 2.035 -1.845 1.00 43.43 O ATOM 0 H GLY A 3 5.130 3.738 -2.271 1.00 3.03 H new ATOM 0 HA2 GLY A 3 7.300 4.244 -1.306 1.00 53.21 H new ATOM 0 HA3 GLY A 3 6.863 3.296 0.101 1.00 53.21 H new ATOM 49 N PHE A 4 6.447 1.176 -1.958 1.00 51.11 N ATOM 50 CA PHE A 4 6.877 -0.065 -2.592 1.00 32.04 C ATOM 51 C PHE A 4 6.954 0.096 -4.107 1.00 42.20 C ATOM 52 O PHE A 4 7.926 -0.319 -4.738 1.00 63.20 O ATOM 53 CB PHE A 4 5.917 -1.203 -2.237 1.00 1.32 C ATOM 54 CG PHE A 4 5.121 -1.703 -3.408 1.00 64.04 C ATOM 55 CD1 PHE A 4 5.655 -2.644 -4.274 1.00 62.00 C ATOM 56 CD2 PHE A 4 3.840 -1.233 -3.644 1.00 15.23 C ATOM 57 CE1 PHE A 4 4.925 -3.105 -5.353 1.00 64.42 C ATOM 58 CE2 PHE A 4 3.105 -1.691 -4.721 1.00 53.11 C ATOM 59 CZ PHE A 4 3.648 -2.629 -5.576 1.00 62.33 C ATOM 0 H PHE A 4 5.443 1.238 -1.791 1.00 51.11 H new ATOM 0 HA PHE A 4 7.872 -0.308 -2.219 1.00 32.04 H new ATOM 0 HB2 PHE A 4 6.487 -2.031 -1.816 1.00 1.32 H new ATOM 0 HB3 PHE A 4 5.232 -0.861 -1.462 1.00 1.32 H new ATOM 0 HD1 PHE A 4 6.653 -3.021 -4.104 1.00 62.00 H new ATOM 0 HD2 PHE A 4 3.410 -0.499 -2.978 1.00 15.23 H new ATOM 0 HE1 PHE A 4 5.353 -3.837 -6.022 1.00 64.42 H new ATOM 0 HE2 PHE A 4 2.107 -1.316 -4.894 1.00 53.11 H new ATOM 0 HZ PHE A 4 3.075 -2.990 -6.418 1.00 62.33 H new ATOM 69 N PHE A 5 5.922 0.702 -4.685 1.00 2.01 N ATOM 70 CA PHE A 5 5.871 0.917 -6.126 1.00 44.43 C ATOM 71 C PHE A 5 6.676 2.152 -6.520 1.00 44.25 C ATOM 72 O PHE A 5 7.183 2.247 -7.639 1.00 22.24 O ATOM 73 CB PHE A 5 4.421 1.071 -6.590 1.00 22.24 C ATOM 74 CG PHE A 5 3.715 2.243 -5.970 1.00 72.32 C ATOM 75 CD1 PHE A 5 3.754 3.490 -6.573 1.00 72.42 C ATOM 76 CD2 PHE A 5 3.012 2.097 -4.785 1.00 55.43 C ATOM 77 CE1 PHE A 5 3.105 4.570 -6.005 1.00 23.32 C ATOM 78 CE2 PHE A 5 2.361 3.174 -4.212 1.00 73.14 C ATOM 79 CZ PHE A 5 2.407 4.411 -4.824 1.00 11.43 C ATOM 0 H PHE A 5 5.110 1.053 -4.177 1.00 2.01 H new ATOM 0 HA PHE A 5 6.310 0.047 -6.613 1.00 44.43 H new ATOM 0 HB2 PHE A 5 4.404 1.179 -7.674 1.00 22.24 H new ATOM 0 HB3 PHE A 5 3.873 0.159 -6.352 1.00 22.24 H new ATOM 0 HD1 PHE A 5 4.298 3.619 -7.497 1.00 72.42 H new ATOM 0 HD2 PHE A 5 2.972 1.131 -4.303 1.00 55.43 H new ATOM 0 HE1 PHE A 5 3.144 5.537 -6.484 1.00 23.32 H new ATOM 0 HE2 PHE A 5 1.817 3.048 -3.287 1.00 73.14 H new ATOM 0 HZ PHE A 5 1.898 5.253 -4.380 1.00 11.43 H new ATOM 89 N LYS A 6 6.789 3.098 -5.594 1.00 25.21 N ATOM 90 CA LYS A 6 7.533 4.328 -5.842 1.00 33.43 C ATOM 91 C LYS A 6 9.020 4.038 -6.018 1.00 0.34 C ATOM 92 O LYS A 6 9.693 4.673 -6.830 1.00 24.32 O ATOM 93 CB LYS A 6 7.327 5.313 -4.689 1.00 52.33 C ATOM 94 CG LYS A 6 5.927 5.900 -4.633 1.00 72.34 C ATOM 95 CD LYS A 6 5.570 6.616 -5.925 1.00 60.53 C ATOM 96 CE LYS A 6 4.462 7.635 -5.710 1.00 2.20 C ATOM 97 NZ LYS A 6 3.925 8.151 -6.999 1.00 41.44 N ATOM 0 H LYS A 6 6.375 3.037 -4.664 1.00 25.21 H new ATOM 0 HA LYS A 6 7.156 4.772 -6.763 1.00 33.43 H new ATOM 0 HB2 LYS A 6 7.537 4.806 -3.747 1.00 52.33 H new ATOM 0 HB3 LYS A 6 8.049 6.125 -4.782 1.00 52.33 H new ATOM 0 HG2 LYS A 6 5.205 5.105 -4.445 1.00 72.34 H new ATOM 0 HG3 LYS A 6 5.857 6.597 -3.798 1.00 72.34 H new ATOM 0 HD2 LYS A 6 6.454 7.116 -6.321 1.00 60.53 H new ATOM 0 HD3 LYS A 6 5.255 5.887 -6.671 1.00 60.53 H new ATOM 0 HE2 LYS A 6 3.655 7.178 -5.137 1.00 2.20 H new ATOM 0 HE3 LYS A 6 4.843 8.466 -5.117 1.00 2.20 H new ATOM 0 HZ1 LYS A 6 3.172 8.843 -6.809 1.00 41.44 H new ATOM 0 HZ2 LYS A 6 4.689 8.609 -7.535 1.00 41.44 H new ATOM 0 HZ3 LYS A 6 3.538 7.362 -7.555 1.00 41.44 H new ATOM 111 N ARG A 7 9.526 3.076 -5.253 1.00 13.44 N ATOM 112 CA ARG A 7 10.933 2.703 -5.325 1.00 2.44 C ATOM 113 C ARG A 7 11.178 1.724 -6.468 1.00 61.44 C ATOM 114 O ARG A 7 12.243 1.730 -7.086 1.00 33.02 O ATOM 115 CB ARG A 7 11.387 2.083 -4.002 1.00 11.43 C ATOM 116 CG ARG A 7 12.887 2.170 -3.771 1.00 72.44 C ATOM 117 CD ARG A 7 13.547 0.804 -3.884 1.00 40.31 C ATOM 118 NE ARG A 7 14.972 0.857 -3.567 1.00 14.40 N ATOM 119 CZ ARG A 7 15.893 1.331 -4.399 1.00 15.11 C ATOM 120 NH1 ARG A 7 15.540 1.791 -5.592 1.00 32.45 N ATOM 121 NH2 ARG A 7 17.169 1.346 -4.038 1.00 44.41 N ATOM 0 H ARG A 7 8.982 2.541 -4.576 1.00 13.44 H new ATOM 0 HA ARG A 7 11.513 3.607 -5.513 1.00 2.44 H new ATOM 0 HB2 ARG A 7 10.872 2.582 -3.181 1.00 11.43 H new ATOM 0 HB3 ARG A 7 11.085 1.036 -3.978 1.00 11.43 H new ATOM 0 HG2 ARG A 7 13.330 2.851 -4.498 1.00 72.44 H new ATOM 0 HG3 ARG A 7 13.081 2.589 -2.783 1.00 72.44 H new ATOM 0 HD2 ARG A 7 13.051 0.105 -3.210 1.00 40.31 H new ATOM 0 HD3 ARG A 7 13.415 0.420 -4.895 1.00 40.31 H new ATOM 0 HE ARG A 7 15.277 0.511 -2.657 1.00 14.40 H new ATOM 0 HH11 ARG A 7 14.559 1.781 -5.873 1.00 32.45 H new ATOM 0 HH12 ARG A 7 16.249 2.154 -6.229 1.00 32.45 H new ATOM 0 HH21 ARG A 7 17.444 0.993 -3.121 1.00 44.41 H new ATOM 0 HH22 ARG A 7 17.876 1.710 -4.677 1.00 44.41 H new ATOM 135 N GLN A 8 10.186 0.883 -6.744 1.00 12.34 N ATOM 136 CA GLN A 8 10.295 -0.103 -7.812 1.00 52.11 C ATOM 137 C GLN A 8 10.067 0.543 -9.175 1.00 4.33 C ATOM 138 O GLN A 8 10.523 0.033 -10.199 1.00 13.14 O ATOM 139 CB GLN A 8 9.287 -1.233 -7.596 1.00 62.41 C ATOM 140 CG GLN A 8 9.838 -2.611 -7.929 1.00 14.23 C ATOM 141 CD GLN A 8 8.746 -3.618 -8.230 1.00 32.41 C ATOM 142 OE1 GLN A 8 7.787 -3.759 -7.470 1.00 4.44 O ATOM 143 NE2 GLN A 8 8.885 -4.327 -9.344 1.00 71.13 N ATOM 0 H GLN A 8 9.298 0.865 -6.243 1.00 12.34 H new ATOM 0 HA GLN A 8 11.304 -0.515 -7.790 1.00 52.11 H new ATOM 0 HB2 GLN A 8 8.960 -1.223 -6.556 1.00 62.41 H new ATOM 0 HB3 GLN A 8 8.406 -1.045 -8.209 1.00 62.41 H new ATOM 0 HG2 GLN A 8 10.503 -2.534 -8.789 1.00 14.23 H new ATOM 0 HG3 GLN A 8 10.438 -2.970 -7.093 1.00 14.23 H new ATOM 0 HE21 GLN A 8 9.695 -4.178 -9.945 1.00 71.13 H new ATOM 0 HE22 GLN A 8 8.181 -5.020 -9.598 1.00 71.13 H new ATOM 152 N TYR A 9 9.361 1.668 -9.180 1.00 35.12 N ATOM 153 CA TYR A 9 9.070 2.383 -10.417 1.00 62.51 C ATOM 154 C TYR A 9 10.232 3.292 -10.807 1.00 31.44 C ATOM 155 O TYR A 9 10.513 3.489 -11.989 1.00 71.40 O ATOM 156 CB TYR A 9 7.791 3.207 -10.266 1.00 51.42 C ATOM 157 CG TYR A 9 6.525 2.394 -10.415 1.00 10.10 C ATOM 158 CD1 TYR A 9 6.529 1.021 -10.202 1.00 63.15 C ATOM 159 CD2 TYR A 9 5.325 2.998 -10.769 1.00 0.31 C ATOM 160 CE1 TYR A 9 5.375 0.274 -10.338 1.00 23.41 C ATOM 161 CE2 TYR A 9 4.166 2.259 -10.905 1.00 40.22 C ATOM 162 CZ TYR A 9 4.196 0.897 -10.689 1.00 3.31 C ATOM 163 OH TYR A 9 3.044 0.157 -10.825 1.00 1.20 O ATOM 0 H TYR A 9 8.979 2.105 -8.341 1.00 35.12 H new ATOM 0 HA TYR A 9 8.928 1.646 -11.208 1.00 62.51 H new ATOM 0 HB2 TYR A 9 7.791 3.687 -9.287 1.00 51.42 H new ATOM 0 HB3 TYR A 9 7.791 4.003 -11.011 1.00 51.42 H new ATOM 0 HD1 TYR A 9 7.450 0.529 -9.925 1.00 63.15 H new ATOM 0 HD2 TYR A 9 5.298 4.064 -10.941 1.00 0.31 H new ATOM 0 HE1 TYR A 9 5.396 -0.793 -10.170 1.00 23.41 H new ATOM 0 HE2 TYR A 9 3.241 2.745 -11.179 1.00 40.22 H new ATOM 0 HH TYR A 9 2.303 0.748 -11.075 1.00 1.20 H new ATOM 173 N LYS A 10 10.905 3.843 -9.803 1.00 11.54 N ATOM 174 CA LYS A 10 12.038 4.731 -10.037 1.00 21.33 C ATOM 175 C LYS A 10 13.282 3.935 -10.419 1.00 40.12 C ATOM 176 O LYS A 10 14.182 4.452 -11.081 1.00 52.34 O ATOM 177 CB LYS A 10 12.321 5.571 -8.789 1.00 74.31 C ATOM 178 CG LYS A 10 13.272 6.728 -9.038 1.00 11.41 C ATOM 179 CD LYS A 10 13.114 7.816 -7.988 1.00 74.34 C ATOM 180 CE LYS A 10 13.760 9.118 -8.434 1.00 2.54 C ATOM 181 NZ LYS A 10 12.826 10.272 -8.311 1.00 20.33 N ATOM 0 H LYS A 10 10.686 3.690 -8.819 1.00 11.54 H new ATOM 0 HA LYS A 10 11.783 5.394 -10.864 1.00 21.33 H new ATOM 0 HB2 LYS A 10 11.380 5.962 -8.403 1.00 74.31 H new ATOM 0 HB3 LYS A 10 12.740 4.927 -8.015 1.00 74.31 H new ATOM 0 HG2 LYS A 10 14.299 6.363 -9.034 1.00 11.41 H new ATOM 0 HG3 LYS A 10 13.086 7.146 -10.027 1.00 11.41 H new ATOM 0 HD2 LYS A 10 12.055 7.983 -7.792 1.00 74.34 H new ATOM 0 HD3 LYS A 10 13.564 7.487 -7.051 1.00 74.34 H new ATOM 0 HE2 LYS A 10 14.650 9.306 -7.834 1.00 2.54 H new ATOM 0 HE3 LYS A 10 14.088 9.025 -9.469 1.00 2.54 H new ATOM 0 HZ1 LYS A 10 13.304 11.141 -8.625 1.00 20.33 H new ATOM 0 HZ2 LYS A 10 11.988 10.105 -8.903 1.00 20.33 H new ATOM 0 HZ3 LYS A 10 12.533 10.377 -7.319 1.00 20.33 H new ATOM 195 N ASP A 11 13.325 2.675 -10.000 1.00 2.55 N ATOM 196 CA ASP A 11 14.458 1.808 -10.301 1.00 31.34 C ATOM 197 C ASP A 11 14.388 1.303 -11.738 1.00 65.34 C ATOM 198 O ASP A 11 15.414 1.135 -12.398 1.00 31.23 O ATOM 199 CB ASP A 11 14.492 0.624 -9.332 1.00 45.24 C ATOM 200 CG ASP A 11 15.650 -0.315 -9.607 1.00 63.13 C ATOM 201 OD1 ASP A 11 16.809 0.149 -9.582 1.00 2.11 O ATOM 202 OD2 ASP A 11 15.398 -1.514 -9.849 1.00 34.22 O ATOM 0 H ASP A 11 12.589 2.231 -9.451 1.00 2.55 H new ATOM 0 HA ASP A 11 15.372 2.390 -10.184 1.00 31.34 H new ATOM 0 HB2 ASP A 11 14.565 0.996 -8.310 1.00 45.24 H new ATOM 0 HB3 ASP A 11 13.555 0.072 -9.404 1.00 45.24 H new ATOM 207 N MET A 12 13.172 1.062 -12.217 1.00 65.44 N ATOM 208 CA MET A 12 12.970 0.576 -13.577 1.00 72.34 C ATOM 209 C MET A 12 12.959 1.732 -14.572 1.00 0.20 C ATOM 210 O MET A 12 13.234 1.546 -15.757 1.00 54.11 O ATOM 211 CB MET A 12 11.658 -0.206 -13.672 1.00 61.13 C ATOM 212 CG MET A 12 10.432 0.620 -13.320 1.00 34.21 C ATOM 213 SD MET A 12 8.897 -0.315 -13.474 1.00 43.31 S ATOM 214 CE MET A 12 9.117 -1.541 -12.187 1.00 51.02 C ATOM 0 H MET A 12 12.312 1.195 -11.684 1.00 65.44 H new ATOM 0 HA MET A 12 13.799 -0.086 -13.826 1.00 72.34 H new ATOM 0 HB2 MET A 12 11.547 -0.592 -14.685 1.00 61.13 H new ATOM 0 HB3 MET A 12 11.709 -1.068 -13.006 1.00 61.13 H new ATOM 0 HG2 MET A 12 10.528 0.988 -12.299 1.00 34.21 H new ATOM 0 HG3 MET A 12 10.388 1.493 -13.971 1.00 34.21 H new ATOM 0 HE1 MET A 12 8.767 -2.510 -12.544 1.00 51.02 H new ATOM 0 HE2 MET A 12 10.173 -1.610 -11.927 1.00 51.02 H new ATOM 0 HE3 MET A 12 8.545 -1.251 -11.306 1.00 51.02 H new ATOM 224 N MET A 13 12.640 2.926 -14.082 1.00 21.44 N ATOM 225 CA MET A 13 12.595 4.112 -14.928 1.00 52.04 C ATOM 226 C MET A 13 14.002 4.610 -15.242 1.00 60.13 C ATOM 227 O MET A 13 14.182 5.524 -16.047 1.00 61.20 O ATOM 228 CB MET A 13 11.789 5.220 -14.248 1.00 1.24 C ATOM 229 CG MET A 13 10.293 5.124 -14.496 1.00 74.13 C ATOM 230 SD MET A 13 9.338 6.211 -13.420 1.00 43.32 S ATOM 231 CE MET A 13 8.440 7.181 -14.629 1.00 71.41 C ATOM 0 H MET A 13 12.409 3.097 -13.103 1.00 21.44 H new ATOM 0 HA MET A 13 12.107 3.841 -15.864 1.00 52.04 H new ATOM 0 HB2 MET A 13 11.974 5.185 -13.174 1.00 1.24 H new ATOM 0 HB3 MET A 13 12.146 6.187 -14.602 1.00 1.24 H new ATOM 0 HG2 MET A 13 10.085 5.375 -15.536 1.00 74.13 H new ATOM 0 HG3 MET A 13 9.969 4.094 -14.345 1.00 74.13 H new ATOM 0 HE1 MET A 13 7.803 7.902 -14.117 1.00 71.41 H new ATOM 0 HE2 MET A 13 9.147 7.711 -15.268 1.00 71.41 H new ATOM 0 HE3 MET A 13 7.824 6.521 -15.240 1.00 71.41 H new HETATM 241 N SEP A 14 14.996 4.003 -14.602 1.00 2.44 N HETATM 242 CA SEP A 14 16.387 4.388 -14.810 1.00 2.42 C HETATM 243 CB SEP A 14 17.149 4.365 -13.483 1.00 51.22 C HETATM 244 OG SEP A 14 17.355 3.036 -13.037 1.00 2.23 O HETATM 245 C SEP A 14 17.063 3.460 -15.814 1.00 25.12 C HETATM 246 O SEP A 14 17.904 3.889 -16.603 1.00 40.42 O HETATM 0 HB3 SEP A 14 18.110 4.865 -13.603 1.00 51.22 H new HETATM 0 HB2 SEP A 14 16.592 4.922 -12.730 1.00 51.22 H new HETATM 0 HA SEP A 14 16.402 5.401 -15.211 1.00 2.42 H new HETATM 0 H SEP A 14 14.666 3.768 -13.666 1.00 2.44 H new ATOM 251 N GLU A 15 16.689 2.185 -15.776 1.00 64.23 N ATOM 252 CA GLU A 15 17.260 1.195 -16.682 1.00 64.02 C ATOM 253 C GLU A 15 16.330 0.939 -17.865 1.00 4.33 C ATOM 254 O GLU A 15 16.782 0.704 -18.984 1.00 65.14 O ATOM 255 CB GLU A 15 17.529 -0.115 -15.938 1.00 42.22 C ATOM 256 CG GLU A 15 18.914 -0.189 -15.317 1.00 60.04 C ATOM 257 CD GLU A 15 18.875 -0.550 -13.845 1.00 53.21 C ATOM 258 OE1 GLU A 15 17.947 -0.091 -13.146 1.00 23.52 O ATOM 259 OE2 GLU A 15 19.772 -1.291 -13.392 1.00 62.25 O ATOM 0 H GLU A 15 15.994 1.814 -15.128 1.00 64.23 H new ATOM 0 HA GLU A 15 18.203 1.589 -17.062 1.00 64.02 H new ATOM 0 HB2 GLU A 15 16.782 -0.238 -15.154 1.00 42.22 H new ATOM 0 HB3 GLU A 15 17.405 -0.948 -16.630 1.00 42.22 H new ATOM 0 HG2 GLU A 15 19.509 -0.928 -15.853 1.00 60.04 H new ATOM 0 HG3 GLU A 15 19.414 0.772 -15.438 1.00 60.04 H new ATOM 266 N GLY A 16 15.027 0.987 -17.606 1.00 51.03 N ATOM 267 CA GLY A 16 14.053 0.758 -18.658 1.00 4.11 C ATOM 268 C GLY A 16 14.097 -0.661 -19.190 1.00 0.24 C ATOM 269 O GLY A 16 13.506 -0.961 -20.226 1.00 65.21 O ATOM 0 H GLY A 16 14.628 1.180 -16.687 1.00 51.03 H new ATOM 0 HA2 GLY A 16 13.054 0.969 -18.276 1.00 4.11 H new ATOM 0 HA3 GLY A 16 14.235 1.455 -19.476 1.00 4.11 H new ATOM 273 N GLY A 17 14.801 -1.536 -18.478 1.00 72.52 N ATOM 274 CA GLY A 17 14.908 -2.920 -18.901 1.00 72.54 C ATOM 275 C GLY A 17 16.347 -3.367 -19.066 1.00 1.23 C ATOM 276 O GLY A 17 16.827 -4.259 -18.366 1.00 35.03 O ATOM 0 H GLY A 17 15.299 -1.311 -17.617 1.00 72.52 H new ATOM 0 HA2 GLY A 17 14.414 -3.559 -18.169 1.00 72.54 H new ATOM 0 HA3 GLY A 17 14.380 -3.050 -19.846 1.00 72.54 H new ATOM 280 N PRO A 18 17.061 -2.739 -20.012 1.00 21.02 N ATOM 281 CA PRO A 18 18.464 -3.061 -20.289 1.00 21.02 C ATOM 282 C PRO A 18 19.393 -2.625 -19.161 1.00 34.25 C ATOM 283 O PRO A 18 18.986 -1.947 -18.217 1.00 4.21 O ATOM 284 CB PRO A 18 18.764 -2.270 -21.564 1.00 44.23 C ATOM 285 CG PRO A 18 17.797 -1.137 -21.544 1.00 71.21 C ATOM 286 CD PRO A 18 16.554 -1.666 -20.884 1.00 31.15 C ATOM 0 HA PRO A 18 18.623 -4.135 -20.389 1.00 21.02 H new ATOM 0 HB2 PRO A 18 19.793 -1.912 -21.574 1.00 44.23 H new ATOM 0 HB3 PRO A 18 18.632 -2.887 -22.453 1.00 44.23 H new ATOM 0 HG2 PRO A 18 18.201 -0.289 -20.992 1.00 71.21 H new ATOM 0 HG3 PRO A 18 17.584 -0.788 -22.554 1.00 71.21 H new ATOM 0 HD2 PRO A 18 16.042 -0.892 -20.312 1.00 31.15 H new ATOM 0 HD3 PRO A 18 15.841 -2.046 -21.616 1.00 31.15 H new ATOM 294 N PRO A 19 20.670 -3.022 -19.258 1.00 21.44 N ATOM 295 CA PRO A 19 21.683 -2.683 -18.254 1.00 1.12 C ATOM 296 C PRO A 19 22.040 -1.201 -18.269 1.00 3.40 C ATOM 297 O PRO A 19 23.177 -0.829 -18.556 1.00 43.02 O ATOM 298 CB PRO A 19 22.890 -3.528 -18.668 1.00 62.10 C ATOM 299 CG PRO A 19 22.709 -3.757 -20.129 1.00 32.11 C ATOM 300 CD PRO A 19 21.224 -3.833 -20.355 1.00 2.00 C ATOM 0 HA PRO A 19 21.335 -2.881 -17.240 1.00 1.12 H new ATOM 0 HB2 PRO A 19 23.826 -3.009 -18.462 1.00 62.10 H new ATOM 0 HB3 PRO A 19 22.920 -4.470 -18.120 1.00 62.10 H new ATOM 0 HG2 PRO A 19 23.151 -2.947 -20.709 1.00 32.11 H new ATOM 0 HG3 PRO A 19 23.199 -4.678 -20.443 1.00 32.11 H new ATOM 0 HD2 PRO A 19 20.945 -3.434 -21.330 1.00 2.00 H new ATOM 0 HD3 PRO A 19 20.864 -4.861 -20.316 1.00 2.00 H new ATOM 308 N GLY A 20 21.061 -0.357 -17.957 1.00 72.02 N ATOM 309 CA GLY A 20 21.293 1.075 -17.941 1.00 13.52 C ATOM 310 C GLY A 20 21.456 1.652 -19.333 1.00 41.30 C ATOM 311 O GLY A 20 22.315 2.504 -19.563 1.00 34.55 O ATOM 0 H GLY A 20 20.111 -0.640 -17.715 1.00 72.02 H new ATOM 0 HA2 GLY A 20 20.460 1.569 -17.442 1.00 13.52 H new ATOM 0 HA3 GLY A 20 22.187 1.288 -17.356 1.00 13.52 H new ATOM 315 N ALA A 21 20.631 1.187 -20.265 1.00 64.33 N ATOM 316 CA ALA A 21 20.688 1.662 -21.642 1.00 43.10 C ATOM 317 C ALA A 21 19.659 2.761 -21.886 1.00 64.35 C ATOM 318 O ALA A 21 20.015 3.904 -22.169 1.00 1.31 O ATOM 319 CB ALA A 21 20.470 0.507 -22.609 1.00 0.44 C ATOM 0 H ALA A 21 19.915 0.482 -20.092 1.00 64.33 H new ATOM 0 HA ALA A 21 21.679 2.083 -21.815 1.00 43.10 H new ATOM 0 HB1 ALA A 21 20.515 0.877 -23.633 1.00 0.44 H new ATOM 0 HB2 ALA A 21 21.246 -0.244 -22.460 1.00 0.44 H new ATOM 0 HB3 ALA A 21 19.493 0.060 -22.427 1.00 0.44 H new ATOM 325 N GLU A 22 18.383 2.405 -21.777 1.00 2.15 N ATOM 326 CA GLU A 22 17.303 3.362 -21.988 1.00 4.14 C ATOM 327 C GLU A 22 16.560 3.640 -20.684 1.00 5.30 C ATOM 328 O GLU A 22 15.858 2.784 -20.145 1.00 43.43 O ATOM 329 CB GLU A 22 16.327 2.838 -23.042 1.00 55.12 C ATOM 330 CG GLU A 22 15.818 3.913 -23.988 1.00 71.22 C ATOM 331 CD GLU A 22 15.579 3.390 -25.391 1.00 64.33 C ATOM 332 OE1 GLU A 22 14.545 2.725 -25.608 1.00 35.21 O ATOM 333 OE2 GLU A 22 16.427 3.645 -26.272 1.00 73.43 O ATOM 0 H GLU A 22 18.072 1.462 -21.544 1.00 2.15 H new ATOM 0 HA GLU A 22 17.742 4.295 -22.342 1.00 4.14 H new ATOM 0 HB2 GLU A 22 16.818 2.057 -23.623 1.00 55.12 H new ATOM 0 HB3 GLU A 22 15.477 2.375 -22.540 1.00 55.12 H new ATOM 0 HG2 GLU A 22 14.889 4.327 -23.595 1.00 71.22 H new ATOM 0 HG3 GLU A 22 16.540 4.729 -24.027 1.00 71.22 H new ATOM 340 N PRO A 23 16.719 4.866 -20.164 1.00 15.45 N ATOM 341 CA PRO A 23 16.071 5.287 -18.917 1.00 63.22 C ATOM 342 C PRO A 23 14.562 5.440 -19.071 1.00 31.32 C ATOM 343 O PRO A 23 14.088 6.351 -19.749 1.00 33.32 O ATOM 344 CB PRO A 23 16.719 6.642 -18.621 1.00 34.11 C ATOM 345 CG PRO A 23 17.159 7.150 -19.950 1.00 55.33 C ATOM 346 CD PRO A 23 17.541 5.937 -20.752 1.00 33.10 C ATOM 0 HA PRO A 23 16.202 4.554 -18.121 1.00 63.22 H new ATOM 0 HB2 PRO A 23 16.011 7.325 -18.151 1.00 34.11 H new ATOM 0 HB3 PRO A 23 17.562 6.537 -17.938 1.00 34.11 H new ATOM 0 HG2 PRO A 23 16.359 7.705 -20.440 1.00 55.33 H new ATOM 0 HG3 PRO A 23 18.003 7.831 -19.847 1.00 55.33 H new ATOM 0 HD2 PRO A 23 17.326 6.072 -21.812 1.00 33.10 H new ATOM 0 HD3 PRO A 23 18.606 5.719 -20.668 1.00 33.10 H new ATOM 354 N GLN A 24 13.813 4.543 -18.437 1.00 3.13 N ATOM 355 CA GLN A 24 12.357 4.580 -18.504 1.00 62.51 C ATOM 356 C GLN A 24 11.789 5.559 -17.482 1.00 44.24 C ATOM 357 O GLN A 24 11.260 6.611 -17.843 1.00 1.21 O ATOM 358 CB GLN A 24 11.779 3.183 -18.265 1.00 44.44 C ATOM 359 CG GLN A 24 10.300 3.189 -17.917 1.00 73.20 C ATOM 360 CD GLN A 24 9.569 1.974 -18.454 1.00 63.22 C ATOM 361 OE1 GLN A 24 10.188 0.971 -18.813 1.00 1.51 O ATOM 362 NE2 GLN A 24 8.245 2.057 -18.512 1.00 63.45 N ATOM 0 H GLN A 24 14.190 3.782 -17.872 1.00 3.13 H new ATOM 0 HA GLN A 24 12.073 4.918 -19.501 1.00 62.51 H new ATOM 0 HB2 GLN A 24 11.931 2.578 -19.159 1.00 44.44 H new ATOM 0 HB3 GLN A 24 12.332 2.703 -17.457 1.00 44.44 H new ATOM 0 HG2 GLN A 24 10.186 3.228 -16.834 1.00 73.20 H new ATOM 0 HG3 GLN A 24 9.840 4.092 -18.318 1.00 73.20 H new ATOM 0 HE21 GLN A 24 7.773 2.907 -18.204 1.00 63.45 H new ATOM 0 HE22 GLN A 24 7.700 1.270 -18.865 1.00 63.45 H new TER 371 GLN A 24