USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 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 Set 1.1: A 11 HIS : no HD1:sc= -0.0942 X(o=-4,f=-4.2) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -170:sc= 0.476 (180deg=-0.357) USER MOD Set 1.3: A 15 HIS :FLIP no HD1:sc= -0.928 F(o=-7.8,f=-4) USER MOD Set 1.4: A 22 ASN :FLIP amide:sc= -3.44! C(o=-7.2!,f=-4!) USER MOD Set 2.1: A 4 SER OG : rot 160:sc= -0.0357 USER MOD Set 2.2: A 8 HIS : no HD1:sc= -0.213 X(o=-0.25,f=-0.28) USER MOD Single : A 1 GLY N :NH3+ 172:sc= -0.132 (180deg=-0.203) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -1.72 K(o=-1.7,f=-3.2) USER MOD Single : A 23 HIS : no HD1:sc= -4.05! C(o=-4.1!,f=-6.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.968 21.294 -9.057 1.00 0.00 N ATOM 2 CA GLY A 1 64.375 21.487 -8.754 1.00 0.00 C ATOM 3 C GLY A 1 64.983 20.270 -8.085 1.00 0.00 C ATOM 4 O GLY A 1 66.071 20.343 -7.513 1.00 0.00 O ATOM 0 H1 GLY A 1 62.558 22.191 -9.387 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.869 20.573 -9.800 1.00 0.00 H new ATOM 0 H3 GLY A 1 62.468 20.980 -8.201 1.00 0.00 H new ATOM 0 HA2 GLY A 1 64.918 21.704 -9.674 1.00 0.00 H new ATOM 0 HA3 GLY A 1 64.490 22.354 -8.104 1.00 0.00 H new ATOM 10 N TRP A 2 64.277 19.144 -8.158 1.00 0.00 N ATOM 11 CA TRP A 2 64.756 17.903 -7.553 1.00 0.00 C ATOM 12 C TRP A 2 64.066 16.701 -8.189 1.00 0.00 C ATOM 13 O TRP A 2 64.529 16.167 -9.196 1.00 0.00 O ATOM 14 CB TRP A 2 64.477 17.912 -6.046 1.00 0.00 C ATOM 15 CG TRP A 2 65.336 18.940 -5.382 1.00 0.00 C ATOM 16 CD1 TRP A 2 66.690 18.923 -5.356 1.00 0.00 C ATOM 17 CD2 TRP A 2 64.927 20.129 -4.646 1.00 0.00 C ATOM 18 NE1 TRP A 2 67.142 20.026 -4.653 1.00 0.00 N ATOM 19 CE2 TRP A 2 66.098 20.803 -4.193 1.00 0.00 C ATOM 20 CE3 TRP A 2 63.665 20.690 -4.327 1.00 0.00 C ATOM 21 CZ2 TRP A 2 66.021 21.993 -3.448 1.00 0.00 C ATOM 22 CZ3 TRP A 2 63.581 21.889 -3.578 1.00 0.00 C ATOM 23 CH2 TRP A 2 64.758 22.538 -3.140 1.00 0.00 C ATOM 0 H TRP A 2 63.375 19.065 -8.628 1.00 0.00 H new ATOM 0 HA TRP A 2 65.830 17.828 -7.723 1.00 0.00 H new ATOM 0 HB2 TRP A 2 63.425 18.129 -5.862 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.678 16.928 -5.623 1.00 0.00 H new ATOM 0 HD1 TRP A 2 67.316 18.170 -5.811 1.00 0.00 H new ATOM 0 HE1 TRP A 2 68.127 20.239 -4.494 1.00 0.00 H new ATOM 0 HE3 TRP A 2 62.761 20.200 -4.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 66.922 22.486 -3.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 62.615 22.309 -3.341 1.00 0.00 H new ATOM 0 HH2 TRP A 2 64.689 23.452 -2.569 1.00 0.00 H new ATOM 34 N GLY A 3 62.956 16.281 -7.591 1.00 0.00 N ATOM 35 CA GLY A 3 62.211 15.146 -8.100 1.00 0.00 C ATOM 36 C GLY A 3 60.951 14.900 -7.295 1.00 0.00 C ATOM 37 O GLY A 3 60.291 13.872 -7.454 1.00 0.00 O ATOM 0 H GLY A 3 62.557 16.711 -6.756 1.00 0.00 H new ATOM 0 HA2 GLY A 3 61.949 15.321 -9.143 1.00 0.00 H new ATOM 0 HA3 GLY A 3 62.840 14.256 -8.074 1.00 0.00 H new ATOM 41 N SER A 4 60.617 15.850 -6.424 1.00 0.00 N ATOM 42 CA SER A 4 59.423 15.737 -5.583 1.00 0.00 C ATOM 43 C SER A 4 58.872 17.121 -5.257 1.00 0.00 C ATOM 44 O SER A 4 59.160 17.683 -4.201 1.00 0.00 O ATOM 45 CB SER A 4 59.768 15.005 -4.285 1.00 0.00 C ATOM 46 OG SER A 4 60.236 13.698 -4.592 1.00 0.00 O ATOM 0 H SER A 4 61.154 16.705 -6.281 1.00 0.00 H new ATOM 0 HA SER A 4 58.666 15.173 -6.127 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.530 15.557 -3.735 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.890 14.947 -3.642 1.00 0.00 H new ATOM 0 HG SER A 4 60.748 13.347 -3.834 1.00 0.00 H new ATOM 52 N ILE A 5 58.079 17.666 -6.175 1.00 0.00 N ATOM 53 CA ILE A 5 57.494 18.986 -5.978 1.00 0.00 C ATOM 54 C ILE A 5 56.596 19.001 -4.744 1.00 0.00 C ATOM 55 O ILE A 5 56.564 19.983 -4.002 1.00 0.00 O ATOM 56 CB ILE A 5 56.663 19.410 -7.208 1.00 0.00 C ATOM 57 CG1 ILE A 5 55.613 18.328 -7.510 1.00 0.00 C ATOM 58 CG2 ILE A 5 57.591 19.587 -8.418 1.00 0.00 C ATOM 59 CD1 ILE A 5 54.892 18.637 -8.830 1.00 0.00 C ATOM 0 H ILE A 5 57.829 17.217 -7.056 1.00 0.00 H new ATOM 0 HA ILE A 5 58.315 19.689 -5.838 1.00 0.00 H new ATOM 0 HB ILE A 5 56.160 20.355 -7.002 1.00 0.00 H new ATOM 0 HG12 ILE A 5 56.094 17.352 -7.571 1.00 0.00 H new ATOM 0 HG13 ILE A 5 54.890 18.277 -6.696 1.00 0.00 H new ATOM 0 HG21 ILE A 5 57.004 19.886 -9.286 1.00 0.00 H new ATOM 0 HG22 ILE A 5 58.332 20.356 -8.199 1.00 0.00 H new ATOM 0 HG23 ILE A 5 58.097 18.645 -8.629 1.00 0.00 H new ATOM 0 HD11 ILE A 5 54.152 17.862 -9.030 1.00 0.00 H new ATOM 0 HD12 ILE A 5 54.394 19.604 -8.755 1.00 0.00 H new ATOM 0 HD13 ILE A 5 55.617 18.665 -9.643 1.00 0.00 H new ATOM 71 N PHE A 6 55.871 17.906 -4.526 1.00 0.00 N ATOM 72 CA PHE A 6 54.975 17.801 -3.375 1.00 0.00 C ATOM 73 C PHE A 6 54.630 16.339 -3.101 1.00 0.00 C ATOM 74 O PHE A 6 53.845 16.038 -2.202 1.00 0.00 O ATOM 75 CB PHE A 6 53.685 18.593 -3.636 1.00 0.00 C ATOM 76 CG PHE A 6 53.965 20.078 -3.546 1.00 0.00 C ATOM 77 CD1 PHE A 6 54.087 20.693 -2.280 1.00 0.00 C ATOM 78 CD2 PHE A 6 54.106 20.850 -4.721 1.00 0.00 C ATOM 79 CE1 PHE A 6 54.349 22.077 -2.189 1.00 0.00 C ATOM 80 CE2 PHE A 6 54.368 22.235 -4.630 1.00 0.00 C ATOM 81 CZ PHE A 6 54.489 22.848 -3.364 1.00 0.00 C ATOM 0 H PHE A 6 55.885 17.082 -5.127 1.00 0.00 H new ATOM 0 HA PHE A 6 55.483 18.216 -2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.290 18.348 -4.622 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.923 18.313 -2.909 1.00 0.00 H new ATOM 0 HD1 PHE A 6 53.980 20.104 -1.381 1.00 0.00 H new ATOM 0 HD2 PHE A 6 54.013 20.381 -5.689 1.00 0.00 H new ATOM 0 HE1 PHE A 6 54.442 22.546 -1.221 1.00 0.00 H new ATOM 0 HE2 PHE A 6 54.476 22.825 -5.528 1.00 0.00 H new ATOM 0 HZ PHE A 6 54.689 23.907 -3.294 1.00 0.00 H new ATOM 91 N LYS A 7 55.221 15.434 -3.876 1.00 0.00 N ATOM 92 CA LYS A 7 54.963 14.007 -3.700 1.00 0.00 C ATOM 93 C LYS A 7 55.089 13.617 -2.230 1.00 0.00 C ATOM 94 O LYS A 7 54.152 13.085 -1.635 1.00 0.00 O ATOM 95 CB LYS A 7 55.950 13.188 -4.538 1.00 0.00 C ATOM 96 CG LYS A 7 55.633 11.692 -4.394 1.00 0.00 C ATOM 97 CD LYS A 7 56.353 10.899 -5.491 1.00 0.00 C ATOM 98 CE LYS A 7 57.859 11.183 -5.445 1.00 0.00 C ATOM 99 NZ LYS A 7 58.583 10.131 -6.213 1.00 0.00 N ATOM 0 H LYS A 7 55.876 15.659 -4.625 1.00 0.00 H new ATOM 0 HA LYS A 7 53.947 13.797 -4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 7 55.886 13.484 -5.585 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.971 13.386 -4.212 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.946 11.338 -3.412 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.557 11.531 -4.463 1.00 0.00 H new ATOM 0 HD2 LYS A 7 56.172 9.832 -5.358 1.00 0.00 H new ATOM 0 HD3 LYS A 7 55.954 11.170 -6.468 1.00 0.00 H new ATOM 0 HE2 LYS A 7 58.068 12.166 -5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 7 58.206 11.199 -4.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 59.605 10.321 -6.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 58.392 9.200 -5.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 58.258 10.137 -7.201 1.00 0.00 H new ATOM 113 N HIS A 8 56.254 13.891 -1.648 1.00 0.00 N ATOM 114 CA HIS A 8 56.497 13.573 -0.242 1.00 0.00 C ATOM 115 C HIS A 8 55.916 14.661 0.657 1.00 0.00 C ATOM 116 O HIS A 8 56.640 15.305 1.415 1.00 0.00 O ATOM 117 CB HIS A 8 58.004 13.452 0.013 1.00 0.00 C ATOM 118 CG HIS A 8 58.535 12.220 -0.666 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.614 10.996 -0.019 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.019 12.005 -1.934 1.00 0.00 C ATOM 121 CE1 HIS A 8 59.129 10.109 -0.890 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.392 10.672 -2.072 1.00 0.00 N ATOM 0 H HIS A 8 57.041 14.330 -2.125 1.00 0.00 H new ATOM 0 HA HIS A 8 56.011 12.625 -0.012 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.518 14.336 -0.363 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.199 13.401 1.084 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.098 12.756 -2.706 1.00 0.00 H new ATOM 0 HE1 HIS A 8 59.308 9.069 -0.661 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.783 10.221 -2.899 1.00 0.00 H new ATOM 130 N GLY A 9 54.604 14.861 0.566 1.00 0.00 N ATOM 131 CA GLY A 9 53.944 15.871 1.373 1.00 0.00 C ATOM 132 C GLY A 9 52.433 15.747 1.322 1.00 0.00 C ATOM 133 O GLY A 9 51.723 16.382 2.100 1.00 0.00 O ATOM 0 H GLY A 9 53.985 14.339 -0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.279 15.784 2.406 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.238 16.861 1.025 1.00 0.00 H new ATOM 137 N ARG A 10 51.940 14.924 0.401 1.00 0.00 N ATOM 138 CA ARG A 10 50.500 14.725 0.258 1.00 0.00 C ATOM 139 C ARG A 10 50.213 13.467 -0.552 1.00 0.00 C ATOM 140 O ARG A 10 49.182 13.369 -1.219 1.00 0.00 O ATOM 141 CB ARG A 10 49.866 15.940 -0.423 1.00 0.00 C ATOM 142 CG ARG A 10 50.657 16.289 -1.684 1.00 0.00 C ATOM 143 CD ARG A 10 49.968 17.442 -2.416 1.00 0.00 C ATOM 144 NE ARG A 10 49.667 18.534 -1.449 1.00 0.00 N ATOM 145 CZ ARG A 10 49.009 19.591 -1.840 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.232 20.223 -1.003 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.126 20.014 -3.069 1.00 0.00 N ATOM 0 H ARG A 10 52.510 14.388 -0.253 1.00 0.00 H new ATOM 0 HA ARG A 10 50.067 14.607 1.251 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.828 15.726 -0.679 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.857 16.789 0.260 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.677 16.569 -1.420 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.724 15.418 -2.336 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.609 17.815 -3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.048 17.092 -2.884 1.00 0.00 H new ATOM 0 HE ARG A 10 49.976 18.456 -0.480 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.139 19.891 -0.043 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.718 21.049 -1.309 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.731 19.519 -3.723 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.612 20.840 -3.375 1.00 0.00 H new ATOM 161 N HIS A 11 51.126 12.501 -0.480 1.00 0.00 N ATOM 162 CA HIS A 11 50.959 11.238 -1.200 1.00 0.00 C ATOM 163 C HIS A 11 51.606 10.119 -0.441 1.00 0.00 C ATOM 164 O HIS A 11 52.612 10.316 0.238 1.00 0.00 O ATOM 165 CB HIS A 11 51.542 11.335 -2.614 1.00 0.00 C ATOM 166 CG HIS A 11 51.094 10.153 -3.431 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.867 10.123 -4.076 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.696 8.952 -3.717 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.771 8.942 -4.710 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.859 8.189 -4.524 1.00 0.00 N ATOM 0 H HIS A 11 51.985 12.566 0.066 1.00 0.00 H new ATOM 0 HA HIS A 11 49.892 11.031 -1.287 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.217 12.261 -3.089 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.631 11.365 -2.567 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.671 8.647 -3.368 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.918 8.638 -5.299 1.00 0.00 H new ATOM 0 HE2 HIS A 11 51.037 7.255 -4.894 1.00 0.00 H new ATOM 178 N ALA A 12 50.958 8.957 -0.553 1.00 0.00 N ATOM 179 CA ALA A 12 51.349 7.721 0.124 1.00 0.00 C ATOM 180 C ALA A 12 51.051 7.836 1.587 1.00 0.00 C ATOM 181 O ALA A 12 50.528 6.918 2.210 1.00 0.00 O ATOM 182 CB ALA A 12 52.738 7.538 0.036 1.00 0.00 C ATOM 0 H ALA A 12 50.126 8.848 -1.132 1.00 0.00 H new ATOM 0 HA ALA A 12 50.806 6.900 -0.344 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.016 6.615 0.544 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.031 7.478 -1.012 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.246 8.379 0.508 1.00 0.00 H new ATOM 188 N ALA A 13 51.157 9.092 2.069 1.00 0.00 N ATOM 189 CA ALA A 13 50.586 9.342 3.336 1.00 0.00 C ATOM 190 C ALA A 13 49.152 9.023 2.912 1.00 0.00 C ATOM 191 O ALA A 13 48.181 9.068 3.667 1.00 0.00 O ATOM 192 CB ALA A 13 50.753 10.795 3.764 1.00 0.00 C ATOM 0 H ALA A 13 51.610 9.881 1.608 1.00 0.00 H new ATOM 0 HA ALA A 13 50.991 8.799 4.190 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.299 10.940 4.744 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.814 11.039 3.816 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.266 11.446 3.038 1.00 0.00 H new ATOM 198 N LYS A 14 49.142 8.616 1.579 1.00 0.00 N ATOM 199 CA LYS A 14 47.947 8.174 0.865 1.00 0.00 C ATOM 200 C LYS A 14 48.052 6.719 0.436 1.00 0.00 C ATOM 201 O LYS A 14 48.967 6.021 0.817 1.00 0.00 O ATOM 202 CB LYS A 14 47.900 8.984 -0.413 1.00 0.00 C ATOM 203 CG LYS A 14 46.514 8.936 -1.115 1.00 0.00 C ATOM 204 CD LYS A 14 46.178 10.305 -1.727 1.00 0.00 C ATOM 205 CE LYS A 14 44.839 10.224 -2.462 1.00 0.00 C ATOM 206 NZ LYS A 14 44.991 9.371 -3.675 1.00 0.00 N ATOM 0 H LYS A 14 49.983 8.599 1.003 1.00 0.00 H new ATOM 0 HA LYS A 14 47.078 8.295 1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.151 10.021 -0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.661 8.613 -1.099 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.520 8.173 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.745 8.652 -0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.130 11.062 -0.945 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.965 10.609 -2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.075 9.808 -1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.506 11.222 -2.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.138 9.450 -4.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.819 9.687 -4.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.123 8.380 -3.388 1.00 0.00 H new ATOM 220 N HIS A 15 47.098 6.310 -0.407 1.00 0.00 N ATOM 221 CA HIS A 15 47.044 4.954 -0.968 1.00 0.00 C ATOM 222 C HIS A 15 47.552 3.915 0.017 1.00 0.00 C ATOM 223 O HIS A 15 47.899 2.804 -0.373 1.00 0.00 O ATOM 224 CB HIS A 15 47.876 4.890 -2.254 1.00 0.00 C ATOM 225 CG HIS A 15 47.206 5.695 -3.334 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.697 6.308 -4.461 1.00 0.00 N flip ATOM 227 CD2 HIS A 15 45.843 5.947 -3.329 1.00 0.00 C flip ATOM 228 CE1 HIS A 15 46.655 6.929 -5.146 1.00 0.00 C flip ATOM 229 NE2 HIS A 15 45.561 6.680 -4.421 1.00 0.00 N flip ATOM 0 H HIS A 15 46.337 6.913 -0.721 1.00 0.00 H new ATOM 0 HA HIS A 15 46.000 4.728 -1.187 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.879 5.276 -2.069 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.987 3.854 -2.575 1.00 0.00 H new ATOM 0 HD2 HIS A 15 45.136 5.615 -2.583 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.718 7.491 -6.066 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.626 7.006 -4.666 1.00 0.00 H new ATOM 237 N ILE A 16 47.578 4.293 1.286 1.00 0.00 N ATOM 238 CA ILE A 16 48.028 3.427 2.341 1.00 0.00 C ATOM 239 C ILE A 16 48.057 4.175 3.622 1.00 0.00 C ATOM 240 O ILE A 16 47.558 3.725 4.653 1.00 0.00 O ATOM 241 CB ILE A 16 49.400 2.757 2.031 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.978 2.106 3.319 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.405 3.802 1.472 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.974 0.984 2.974 1.00 0.00 C ATOM 0 H ILE A 16 47.284 5.216 1.604 1.00 0.00 H new ATOM 0 HA ILE A 16 47.316 2.606 2.425 1.00 0.00 H new ATOM 0 HB ILE A 16 49.244 1.985 1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.476 2.865 3.922 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.165 1.702 3.922 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.357 3.315 1.262 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.008 4.234 0.553 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.556 4.591 2.208 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.362 0.547 3.894 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.468 0.214 2.392 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.798 1.396 2.392 1.00 0.00 H new ATOM 256 N GLY A 17 48.541 5.349 3.512 1.00 0.00 N ATOM 257 CA GLY A 17 48.529 6.242 4.626 1.00 0.00 C ATOM 258 C GLY A 17 47.112 6.742 4.726 1.00 0.00 C ATOM 259 O GLY A 17 46.699 7.311 5.737 1.00 0.00 O ATOM 0 H GLY A 17 48.956 5.727 2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.831 5.732 5.541 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.226 7.066 4.476 1.00 0.00 H new ATOM 263 N HIS A 18 46.344 6.478 3.642 1.00 0.00 N ATOM 264 CA HIS A 18 44.929 6.861 3.599 1.00 0.00 C ATOM 265 C HIS A 18 44.066 5.682 4.062 1.00 0.00 C ATOM 266 O HIS A 18 43.155 5.866 4.867 1.00 0.00 O ATOM 267 CB HIS A 18 44.521 7.288 2.163 1.00 0.00 C ATOM 268 CG HIS A 18 44.564 8.793 2.019 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.403 9.585 2.789 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.878 9.657 1.203 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.201 10.863 2.422 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.281 10.964 1.458 1.00 0.00 N ATOM 0 H HIS A 18 46.682 6.008 2.802 1.00 0.00 H new ATOM 0 HA HIS A 18 44.773 7.709 4.265 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.193 6.829 1.437 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.517 6.925 1.942 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.054 9.258 3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.137 9.366 0.473 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.720 11.706 2.854 1.00 0.00 H new ATOM 280 N ALA A 19 44.357 4.475 3.551 1.00 0.00 N ATOM 281 CA ALA A 19 43.582 3.287 3.932 1.00 0.00 C ATOM 282 C ALA A 19 43.934 2.102 3.030 1.00 0.00 C ATOM 283 O ALA A 19 43.257 1.076 3.061 1.00 0.00 O ATOM 284 CB ALA A 19 42.075 3.580 3.832 1.00 0.00 C ATOM 0 H ALA A 19 45.109 4.299 2.885 1.00 0.00 H new ATOM 0 HA ALA A 19 43.832 3.033 4.962 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.512 2.691 4.117 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.819 4.402 4.501 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.825 3.855 2.807 1.00 0.00 H new ATOM 290 N ALA A 20 44.972 2.255 2.217 1.00 0.00 N ATOM 291 CA ALA A 20 45.368 1.189 1.303 1.00 0.00 C ATOM 292 C ALA A 20 44.210 0.895 0.359 1.00 0.00 C ATOM 293 O ALA A 20 44.235 -0.064 -0.412 1.00 0.00 O ATOM 294 CB ALA A 20 45.751 -0.063 2.085 1.00 0.00 C ATOM 0 H ALA A 20 45.549 3.095 2.171 1.00 0.00 H new ATOM 0 HA ALA A 20 46.237 1.504 0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.044 -0.850 1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.585 0.164 2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.898 -0.399 2.675 1.00 0.00 H new ATOM 300 N VAL A 21 43.194 1.749 0.443 1.00 0.00 N ATOM 301 CA VAL A 21 41.994 1.631 -0.378 1.00 0.00 C ATOM 302 C VAL A 21 41.466 3.029 -0.673 1.00 0.00 C ATOM 303 O VAL A 21 40.536 3.192 -1.457 1.00 0.00 O ATOM 304 CB VAL A 21 40.899 0.844 0.369 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.660 0.675 -0.531 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.445 -0.534 0.771 1.00 0.00 C ATOM 0 H VAL A 21 43.180 2.543 1.083 1.00 0.00 H new ATOM 0 HA VAL A 21 42.247 1.105 -1.298 1.00 0.00 H new ATOM 0 HB VAL A 21 40.609 1.395 1.264 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.893 0.118 0.007 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.272 1.656 -0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.938 0.131 -1.434 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.672 -1.092 1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.742 -1.083 -0.123 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.310 -0.407 1.422 1.00 0.00 H new ATOM 316 N ASN A 22 42.085 4.016 -0.006 1.00 0.00 N ATOM 317 CA ASN A 22 41.730 5.442 -0.127 1.00 0.00 C ATOM 318 C ASN A 22 40.808 5.844 1.017 1.00 0.00 C ATOM 319 O ASN A 22 40.888 6.957 1.536 1.00 0.00 O ATOM 320 CB ASN A 22 41.050 5.778 -1.461 1.00 0.00 C ATOM 321 CG ASN A 22 41.833 5.149 -2.619 1.00 0.00 C ATOM 322 OD1 ASN A 22 43.122 4.979 -2.502 1.00 0.00 O flip ATOM 323 ND2 ASN A 22 41.266 4.810 -3.638 1.00 0.00 N flip ATOM 0 H ASN A 22 42.855 3.846 0.641 1.00 0.00 H new ATOM 0 HA ASN A 22 42.664 6.002 -0.085 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.025 5.407 -1.460 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.998 6.859 -1.591 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.259 4.943 -3.730 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.797 4.392 -4.402 1.00 0.00 H new ATOM 330 N HIS A 23 39.934 4.924 1.398 1.00 0.00 N ATOM 331 CA HIS A 23 38.992 5.175 2.482 1.00 0.00 C ATOM 332 C HIS A 23 38.264 3.885 2.869 1.00 0.00 C ATOM 333 O HIS A 23 38.877 2.953 3.386 1.00 0.00 O ATOM 334 CB HIS A 23 37.982 6.246 2.055 1.00 0.00 C ATOM 335 CG HIS A 23 37.433 5.901 0.698 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.565 4.636 0.148 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.747 6.644 -0.231 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.974 4.656 -1.061 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.458 5.856 -1.341 1.00 0.00 N ATOM 0 H HIS A 23 39.856 3.999 0.975 1.00 0.00 H new ATOM 0 HA HIS A 23 39.544 5.532 3.351 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.172 6.309 2.782 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.462 7.224 2.027 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.473 7.683 -0.117 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.923 3.805 -1.724 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.960 6.135 -2.186 1.00 0.00 H new ATOM 347 N TYR A 24 36.955 3.845 2.619 1.00 0.00 N ATOM 348 CA TYR A 24 36.141 2.671 2.942 1.00 0.00 C ATOM 349 C TYR A 24 36.091 2.432 4.451 1.00 0.00 C ATOM 350 O TYR A 24 35.363 1.559 4.922 1.00 0.00 O ATOM 351 CB TYR A 24 36.697 1.425 2.237 1.00 0.00 C ATOM 352 CG TYR A 24 35.665 0.320 2.259 1.00 0.00 C ATOM 353 CD1 TYR A 24 34.744 0.193 1.198 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.622 -0.585 3.343 1.00 0.00 C ATOM 355 CE1 TYR A 24 33.778 -0.838 1.219 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.657 -1.616 3.364 1.00 0.00 C ATOM 357 CZ TYR A 24 33.736 -1.742 2.302 1.00 0.00 C ATOM 358 OH TYR A 24 32.841 -2.793 2.287 1.00 0.00 O ATOM 0 H TYR A 24 36.435 4.612 2.194 1.00 0.00 H new ATOM 0 HA TYR A 24 35.127 2.861 2.590 1.00 0.00 H new ATOM 0 HB2 TYR A 24 36.963 1.666 1.208 1.00 0.00 H new ATOM 0 HB3 TYR A 24 37.609 1.093 2.732 1.00 0.00 H new ATOM 0 HD1 TYR A 24 34.777 0.884 0.369 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.327 -0.488 4.155 1.00 0.00 H new ATOM 0 HE1 TYR A 24 33.072 -0.934 0.407 1.00 0.00 H new ATOM 0 HE2 TYR A 24 34.624 -2.308 4.193 1.00 0.00 H new ATOM 0 HH TYR A 24 32.942 -3.321 3.106 1.00 0.00 H new ATOM 368 N LEU A 25 36.862 3.211 5.205 1.00 0.00 N ATOM 369 CA LEU A 25 36.884 3.068 6.657 1.00 0.00 C ATOM 370 C LEU A 25 37.663 4.216 7.298 1.00 0.00 C ATOM 371 O LEU A 25 37.549 4.463 8.500 1.00 0.00 O ATOM 372 CB LEU A 25 37.504 1.713 7.052 1.00 0.00 C ATOM 373 CG LEU A 25 38.706 1.382 6.153 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.780 2.477 6.265 1.00 0.00 C ATOM 375 CD2 LEU A 25 39.295 0.036 6.592 1.00 0.00 C ATOM 0 H LEU A 25 37.474 3.941 4.839 1.00 0.00 H new ATOM 0 HA LEU A 25 35.858 3.102 7.023 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.821 1.743 8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.754 0.926 6.969 1.00 0.00 H new ATOM 0 HG LEU A 25 38.376 1.328 5.116 1.00 0.00 H new ATOM 0 HD11 LEU A 25 40.624 2.226 5.622 1.00 0.00 H new ATOM 0 HD12 LEU A 25 39.359 3.433 5.954 1.00 0.00 H new ATOM 0 HD13 LEU A 25 40.120 2.549 7.298 1.00 0.00 H new ATOM 0 HD21 LEU A 25 40.149 -0.210 5.961 1.00 0.00 H new ATOM 0 HD22 LEU A 25 39.618 0.102 7.631 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.537 -0.741 6.496 1.00 0.00 H new TER 387 LEU A 25