USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 130 hydrogens (27 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 3 CGUHE22 : A 3 CGUOE22 : A 3 CGU CD2 :(short bond) USER MOD NoAdj-H: A 3 CGUHE12 : A 3 CGUOE12 : A 3 CGU CD1 :(short bond) USER MOD NoAdj-H: A 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGUHE22 : A 4 CGUOE22 : A 4 CGU CD2 :(short bond) USER MOD NoAdj-H: A 4 CGUHE12 : A 4 CGUOE12 : A 4 CGU CD1 :(short bond) USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGUHE22 : A 7 CGUOE22 : A 7 CGU CD2 :(short bond) USER MOD NoAdj-H: A 7 CGUHE12 : A 7 CGUOE12 : A 7 CGU CD1 :(short bond) USER MOD NoAdj-H: A 7 CGU HN2 : A 7 CGU N : A 6 ALA C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 ALA C :(H bumps) USER MOD NoAdj-H: A 10 CGUHE22 : A 10 CGUOE22 : A 10 CGU CD2 :(short bond) USER MOD NoAdj-H: A 10 CGUHE12 : A 10 CGUOE12 : A 10 CGU CD1 :(short bond) USER MOD NoAdj-H: A 10 CGU HN2 : A 10 CGU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 10 CGU H : A 10 CGU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 14 CGUHE22 : A 14 CGUOE22 : A 14 CGU CD2 :(short bond) USER MOD NoAdj-H: A 14 CGUHE12 : A 14 CGUOE12 : A 14 CGU CD1 :(short bond) USER MOD NoAdj-H: A 14 CGU HN2 : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 CGU H : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 172:sc= 0.62! (180deg=0.176) USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= 0.869 (180deg=-0.542!) USER MOD Single : A 17 ASN : amide:sc= -2.36! C(o=-2.4!,f=-1.8!) USER MOD Single : A 18 TYR OH : rot 147:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.952 3.603 -0.437 1.00 0.66 N ATOM 2 CA GLY A 1 2.700 3.645 0.860 1.00 0.58 C ATOM 3 C GLY A 1 3.495 2.346 1.032 1.00 0.45 C ATOM 4 O GLY A 1 4.709 2.353 1.075 1.00 0.51 O ATOM 0 H1 GLY A 1 1.309 4.418 -0.493 1.00 0.66 H new ATOM 0 H2 GLY A 1 2.626 3.638 -1.228 1.00 0.66 H new ATOM 0 H3 GLY A 1 1.401 2.723 -0.491 1.00 0.66 H new ATOM 0 HA2 GLY A 1 3.374 4.502 0.876 1.00 0.58 H new ATOM 0 HA3 GLY A 1 2.004 3.771 1.690 1.00 0.58 H new ATOM 10 N GLU A 2 2.809 1.238 1.119 1.00 0.39 N ATOM 11 CA GLU A 2 3.489 -0.086 1.278 1.00 0.33 C ATOM 12 C GLU A 2 4.686 -0.191 0.321 1.00 0.26 C ATOM 13 O GLU A 2 5.810 -0.410 0.740 1.00 0.28 O ATOM 14 CB GLU A 2 2.494 -1.218 0.953 1.00 0.42 C ATOM 15 CG GLU A 2 1.178 -0.652 0.377 1.00 0.48 C ATOM 16 CD GLU A 2 1.456 0.320 -0.777 1.00 0.60 C ATOM 17 OE1 GLU A 2 1.002 1.452 -0.691 1.00 0.72 O ATOM 18 OE2 GLU A 2 2.131 -0.069 -1.711 1.00 0.78 O1- ATOM 0 H GLU A 2 1.791 1.191 1.086 1.00 0.39 H new ATOM 0 HA GLU A 2 3.839 -0.176 2.306 1.00 0.33 H new ATOM 0 HB2 GLU A 2 2.942 -1.906 0.236 1.00 0.42 H new ATOM 0 HB3 GLU A 2 2.283 -1.791 1.856 1.00 0.42 H new ATOM 0 HG2 GLU A 2 0.550 -1.470 0.025 1.00 0.48 H new ATOM 0 HG3 GLU A 2 0.623 -0.140 1.163 1.00 0.48 H new HETATM 25 N CGU A 3 4.451 -0.046 -0.958 1.00 0.26 N HETATM 26 CA CGU A 3 5.565 -0.145 -1.946 1.00 0.24 C HETATM 27 C CGU A 3 6.669 0.852 -1.576 1.00 0.20 C HETATM 28 O CGU A 3 7.843 0.543 -1.663 1.00 0.23 O HETATM 29 CB CGU A 3 5.034 0.165 -3.366 1.00 0.28 C HETATM 30 CG CGU A 3 6.203 0.119 -4.365 1.00 0.23 C HETATM 31 CD1 CGU A 3 6.859 -1.270 -4.378 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.731 0.421 -5.793 1.00 0.29 C HETATM 33 OE11 CGU A 3 6.234 -2.219 -3.937 1.00 0.31 O HETATM 34 OE12 CGU A 3 7.980 -1.359 -4.858 1.00 0.37 O HETATM 35 OE21 CGU A 3 6.547 0.267 -6.699 1.00 0.46 O HETATM 36 OE22 CGU A 3 4.585 0.798 -5.965 1.00 0.32 O HETATM 0 HG CGU A 3 6.918 0.875 -4.041 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.270 -0.560 -3.648 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.563 1.148 -3.384 1.00 0.28 H new HETATM 0 HA CGU A 3 5.972 -1.156 -1.930 1.00 0.24 H new HETATM 42 N CGU A 4 6.311 2.038 -1.154 1.00 0.21 N HETATM 43 CA CGU A 4 7.359 3.027 -0.772 1.00 0.22 C HETATM 44 C CGU A 4 8.174 2.449 0.383 1.00 0.19 C HETATM 45 O CGU A 4 9.386 2.351 0.315 1.00 0.23 O HETATM 46 CB CGU A 4 6.711 4.345 -0.330 1.00 0.26 C HETATM 47 CG CGU A 4 6.909 5.422 -1.409 1.00 0.34 C HETATM 48 CD1 CGU A 4 8.372 5.460 -1.884 1.00 0.46 C HETATM 49 CD2 CGU A 4 6.545 6.792 -0.822 1.00 0.43 C HETATM 50 OE11 CGU A 4 8.583 5.719 -3.055 1.00 0.45 O HETATM 51 OE12 CGU A 4 9.255 5.231 -1.071 1.00 0.73 O HETATM 52 OE21 CGU A 4 5.426 7.222 -1.035 1.00 0.59 O HETATM 53 OE22 CGU A 4 7.389 7.382 -0.159 1.00 0.67 O HETATM 0 HG CGU A 4 6.269 5.184 -2.258 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.647 4.193 -0.149 1.00 0.26 H new HETATM 0 HB2 CGU A 4 7.150 4.677 0.611 1.00 0.26 H new HETATM 0 HA CGU A 4 8.003 3.226 -1.629 1.00 0.22 H new ATOM 59 N LEU A 5 7.514 2.040 1.437 1.00 0.19 N ATOM 60 CA LEU A 5 8.244 1.444 2.587 1.00 0.20 C ATOM 61 C LEU A 5 9.095 0.284 2.071 1.00 0.19 C ATOM 62 O LEU A 5 10.277 0.190 2.352 1.00 0.27 O ATOM 63 CB LEU A 5 7.237 0.928 3.620 1.00 0.27 C ATOM 64 CG LEU A 5 6.843 2.063 4.575 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.704 2.885 3.970 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.383 1.472 5.909 1.00 0.51 C ATOM 0 H LEU A 5 6.501 2.095 1.547 1.00 0.19 H new ATOM 0 HA LEU A 5 8.881 2.193 3.058 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.351 0.541 3.116 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.671 0.101 4.183 1.00 0.27 H new ATOM 0 HG LEU A 5 7.707 2.708 4.735 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.431 3.688 4.655 1.00 0.44 H new ATOM 0 HD12 LEU A 5 6.028 3.312 3.021 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.840 2.242 3.803 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.103 2.278 6.587 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.523 0.823 5.742 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.195 0.893 6.349 1.00 0.51 H new ATOM 78 N ALA A 6 8.501 -0.592 1.299 1.00 0.19 N ATOM 79 CA ALA A 6 9.260 -1.747 0.738 1.00 0.25 C ATOM 80 C ALA A 6 10.487 -1.230 -0.020 1.00 0.24 C ATOM 81 O ALA A 6 11.601 -1.671 0.206 1.00 0.32 O ATOM 82 CB ALA A 6 8.354 -2.525 -0.221 1.00 0.31 C ATOM 0 H ALA A 6 7.517 -0.554 1.033 1.00 0.19 H new ATOM 0 HA ALA A 6 9.585 -2.402 1.546 1.00 0.25 H new ATOM 0 HB1 ALA A 6 8.903 -3.371 -0.635 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.480 -2.889 0.319 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.033 -1.870 -1.031 1.00 0.31 H new HETATM 88 N CGU A 7 10.293 -0.289 -0.909 1.00 0.19 N HETATM 89 CA CGU A 7 11.441 0.269 -1.674 1.00 0.22 C HETATM 90 C CGU A 7 12.453 0.861 -0.692 1.00 0.25 C HETATM 91 O CGU A 7 13.627 0.538 -0.719 1.00 0.33 O HETATM 92 CB CGU A 7 10.934 1.366 -2.610 1.00 0.24 C HETATM 93 CG CGU A 7 10.058 0.743 -3.721 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.173 1.824 -4.367 1.00 0.25 C HETATM 95 CD2 CGU A 7 10.945 0.121 -4.818 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.716 1.601 -5.480 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.953 2.846 -3.742 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.386 -0.420 -5.764 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.158 0.194 -4.701 1.00 0.38 O HETATM 0 HG CGU A 7 9.435 -0.028 -3.268 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.356 2.099 -2.047 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.777 1.897 -3.053 1.00 0.24 H new HETATM 0 HA CGU A 7 11.917 -0.517 -2.260 1.00 0.22 H new ATOM 105 N LYS A 8 11.997 1.716 0.187 1.00 0.23 N ATOM 106 CA LYS A 8 12.910 2.327 1.189 1.00 0.25 C ATOM 107 C LYS A 8 13.571 1.212 2.004 1.00 0.27 C ATOM 108 O LYS A 8 14.765 1.224 2.251 1.00 0.33 O ATOM 109 CB LYS A 8 12.106 3.238 2.118 1.00 0.27 C ATOM 110 CG LYS A 8 11.524 4.408 1.312 1.00 0.29 C ATOM 111 CD LYS A 8 11.370 5.635 2.219 1.00 0.34 C ATOM 112 CE LYS A 8 10.691 6.767 1.445 1.00 0.38 C ATOM 113 NZ LYS A 8 9.332 6.322 1.032 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.024 2.017 0.251 1.00 0.23 H new ATOM 0 HA LYS A 8 13.677 2.915 0.685 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.303 2.674 2.592 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.745 3.615 2.917 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.178 4.644 0.472 1.00 0.29 H new ATOM 0 HG3 LYS A 8 10.557 4.129 0.894 1.00 0.29 H new ATOM 0 HD2 LYS A 8 10.779 5.377 3.098 1.00 0.34 H new ATOM 0 HD3 LYS A 8 12.347 5.961 2.576 1.00 0.34 H new ATOM 0 HE2 LYS A 8 10.623 7.660 2.066 1.00 0.38 H new ATOM 0 HE3 LYS A 8 11.283 7.033 0.569 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.750 7.152 0.801 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.407 5.708 0.196 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.888 5.794 1.810 1.00 0.32 H new ATOM 127 N ALA A 9 12.795 0.247 2.421 1.00 0.26 N ATOM 128 CA ALA A 9 13.353 -0.879 3.224 1.00 0.28 C ATOM 129 C ALA A 9 14.487 -1.581 2.460 1.00 0.24 C ATOM 130 O ALA A 9 15.521 -1.907 3.030 1.00 0.24 O ATOM 131 CB ALA A 9 12.236 -1.883 3.526 1.00 0.32 C ATOM 0 H ALA A 9 11.793 0.191 2.239 1.00 0.26 H new ATOM 0 HA ALA A 9 13.759 -0.483 4.155 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.638 -2.709 4.113 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.445 -1.388 4.090 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.829 -2.267 2.590 1.00 0.32 H new HETATM 137 N CGU A 10 14.320 -1.839 1.187 1.00 0.24 N HETATM 138 CA CGU A 10 15.405 -2.529 0.446 1.00 0.23 C HETATM 139 C CGU A 10 16.506 -1.522 0.087 1.00 0.20 C HETATM 140 O CGU A 10 17.678 -1.799 0.251 1.00 0.20 O HETATM 141 CB CGU A 10 14.849 -3.191 -0.826 1.00 0.26 C HETATM 142 CG CGU A 10 16.026 -3.497 -1.759 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.564 -3.767 -3.199 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.808 -4.732 -1.268 1.00 0.27 C HETATM 145 OE11 CGU A 10 16.435 -3.859 -4.060 1.00 0.38 O HETATM 146 OE12 CGU A 10 14.371 -3.889 -3.419 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.749 -5.030 -0.086 1.00 0.30 O HETATM 148 OE22 CGU A 10 17.473 -5.352 -2.091 1.00 0.30 O HETATM 0 HG CGU A 10 16.664 -2.614 -1.747 1.00 0.25 H new HETATM 0 HB3 CGU A 10 14.314 -4.107 -0.575 1.00 0.26 H new HETATM 0 HB2 CGU A 10 14.136 -2.530 -1.318 1.00 0.26 H new HETATM 0 HA CGU A 10 15.828 -3.308 1.080 1.00 0.23 H new ATOM 154 N PHE A 11 16.150 -0.353 -0.385 1.00 0.22 N ATOM 155 CA PHE A 11 17.195 0.659 -0.731 1.00 0.21 C ATOM 156 C PHE A 11 18.002 0.942 0.528 1.00 0.19 C ATOM 157 O PHE A 11 19.208 1.066 0.484 1.00 0.21 O ATOM 158 CB PHE A 11 16.496 1.913 -1.287 1.00 0.26 C ATOM 159 CG PHE A 11 17.151 3.212 -0.846 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.160 3.594 0.506 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.699 4.070 -1.812 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.709 4.825 0.885 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.256 5.295 -1.428 1.00 0.42 C ATOM 164 CZ PHE A 11 18.255 5.675 -0.080 1.00 0.49 C ATOM 0 H PHE A 11 15.187 -0.057 -0.545 1.00 0.22 H new ATOM 0 HA PHE A 11 17.881 0.302 -1.499 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.494 1.867 -2.376 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.454 1.912 -0.966 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.743 2.937 1.254 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.691 3.784 -2.854 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.710 5.118 1.925 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.687 5.948 -2.172 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.676 6.625 0.214 1.00 0.49 H new ATOM 174 N ALA A 12 17.354 0.999 1.659 1.00 0.20 N ATOM 175 CA ALA A 12 18.098 1.240 2.920 1.00 0.20 C ATOM 176 C ALA A 12 19.192 0.179 3.065 1.00 0.17 C ATOM 177 O ALA A 12 20.306 0.477 3.447 1.00 0.21 O ATOM 178 CB ALA A 12 17.132 1.154 4.106 1.00 0.24 C ATOM 0 H ALA A 12 16.345 0.889 1.761 1.00 0.20 H new ATOM 0 HA ALA A 12 18.552 2.231 2.899 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.677 1.331 5.033 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.352 1.907 3.995 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.679 0.163 4.135 1.00 0.24 H new ATOM 184 N ARG A 13 18.888 -1.059 2.754 1.00 0.17 N ATOM 185 CA ARG A 13 19.925 -2.129 2.879 1.00 0.19 C ATOM 186 C ARG A 13 21.099 -1.834 1.940 1.00 0.19 C ATOM 187 O ARG A 13 22.210 -1.602 2.377 1.00 0.24 O ATOM 188 CB ARG A 13 19.311 -3.480 2.509 1.00 0.23 C ATOM 189 CG ARG A 13 18.522 -4.034 3.695 1.00 0.27 C ATOM 190 CD ARG A 13 17.964 -5.409 3.327 1.00 0.31 C ATOM 191 NE ARG A 13 16.827 -5.240 2.375 1.00 0.28 N ATOM 192 CZ ARG A 13 15.608 -5.271 2.810 1.00 0.30 C ATOM 193 NH1 ARG A 13 14.964 -6.389 2.824 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 15.033 -4.189 3.222 1.00 0.31 N ATOM 0 H ARG A 13 17.975 -1.371 2.422 1.00 0.17 H new ATOM 0 HA ARG A 13 20.285 -2.156 3.907 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.655 -3.367 1.645 1.00 0.23 H new ATOM 0 HB3 ARG A 13 20.096 -4.180 2.224 1.00 0.23 H new ATOM 0 HG2 ARG A 13 19.166 -4.112 4.571 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.709 -3.356 3.956 1.00 0.27 H new ATOM 0 HD2 ARG A 13 18.744 -6.022 2.875 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.628 -5.930 4.224 1.00 0.31 H new ATOM 0 HE ARG A 13 17.010 -5.100 1.381 1.00 0.28 H new ATOM 0 HH11 ARG A 13 15.416 -7.242 2.494 1.00 0.40 H new ATOM 0 HH12 ARG A 13 14.003 -6.420 3.166 1.00 0.40 H new ATOM 0 HH21 ARG A 13 15.540 -3.304 3.206 1.00 0.31 H new ATOM 0 HH22 ARG A 13 14.072 -4.220 3.563 1.00 0.31 H new HETATM 208 N CGU A 14 20.867 -1.844 0.654 1.00 0.17 N HETATM 209 CA CGU A 14 21.968 -1.567 -0.305 1.00 0.20 C HETATM 210 C CGU A 14 22.561 -0.189 -0.021 1.00 0.21 C HETATM 211 O CGU A 14 23.758 -0.002 -0.073 1.00 0.27 O HETATM 212 CB CGU A 14 21.416 -1.631 -1.731 1.00 0.19 C HETATM 213 CG CGU A 14 21.069 -3.086 -2.055 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.645 -3.359 -1.588 1.00 0.23 C HETATM 215 CD2 CGU A 14 21.149 -3.354 -3.570 1.00 0.27 C HETATM 216 OE11 CGU A 14 19.487 -3.985 -0.557 1.00 0.24 O HETATM 217 OE12 CGU A 14 18.735 -2.938 -2.279 1.00 0.28 O HETATM 218 OE21 CGU A 14 20.283 -4.063 -4.078 1.00 0.32 O HETATM 219 OE22 CGU A 14 22.070 -2.861 -4.196 1.00 0.36 O HETATM 0 HG CGU A 14 21.783 -3.736 -1.549 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.531 -1.001 -1.823 1.00 0.19 H new HETATM 0 HB2 CGU A 14 22.152 -1.251 -2.439 1.00 0.19 H new HETATM 0 HA CGU A 14 22.756 -2.312 -0.194 1.00 0.20 H new ATOM 225 N LEU A 15 21.741 0.771 0.298 1.00 0.20 N ATOM 226 CA LEU A 15 22.269 2.126 0.598 1.00 0.25 C ATOM 227 C LEU A 15 23.073 2.059 1.897 1.00 0.26 C ATOM 228 O LEU A 15 24.197 2.530 1.965 1.00 0.31 O ATOM 229 CB LEU A 15 21.096 3.093 0.723 1.00 0.27 C ATOM 230 CG LEU A 15 20.474 3.363 -0.656 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.999 4.679 -1.209 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.782 2.249 -1.669 1.00 0.28 C ATOM 0 H LEU A 15 20.728 0.674 0.364 1.00 0.20 H new ATOM 0 HA LEU A 15 22.923 2.478 -0.199 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.344 2.677 1.393 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.434 4.030 1.166 1.00 0.27 H new ATOM 0 HG LEU A 15 19.394 3.403 -0.514 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.555 4.866 -2.187 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.736 5.490 -0.530 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.083 4.626 -1.307 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.319 2.489 -2.626 1.00 0.28 H new ATOM 0 HD22 LEU A 15 21.861 2.163 -1.799 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.385 1.303 -1.301 1.00 0.28 H new ATOM 244 N ALA A 16 22.530 1.442 2.915 1.00 0.27 N ATOM 245 CA ALA A 16 23.286 1.309 4.192 1.00 0.30 C ATOM 246 C ALA A 16 24.500 0.415 3.929 1.00 0.27 C ATOM 247 O ALA A 16 25.577 0.641 4.445 1.00 0.35 O ATOM 248 CB ALA A 16 22.391 0.673 5.260 1.00 0.38 C ATOM 0 H ALA A 16 21.599 1.026 2.916 1.00 0.27 H new ATOM 0 HA ALA A 16 23.607 2.288 4.549 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.948 0.578 6.192 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.516 1.302 5.423 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.071 -0.314 4.926 1.00 0.38 H new ATOM 254 N ASN A 17 24.333 -0.592 3.109 1.00 0.29 N ATOM 255 CA ASN A 17 25.476 -1.491 2.783 1.00 0.40 C ATOM 256 C ASN A 17 26.463 -0.712 1.904 1.00 0.39 C ATOM 257 O ASN A 17 27.663 -0.831 2.060 1.00 0.48 O ATOM 258 CB ASN A 17 24.947 -2.740 2.050 1.00 0.53 C ATOM 259 CG ASN A 17 26.096 -3.598 1.508 1.00 0.39 C ATOM 260 OD1 ASN A 17 25.857 -4.619 0.902 1.00 0.64 O ATOM 261 ND2 ASN A 17 27.333 -3.236 1.691 1.00 0.63 N ATOM 0 H ASN A 17 23.452 -0.829 2.652 1.00 0.29 H new ATOM 0 HA ASN A 17 25.986 -1.820 3.689 1.00 0.40 H new ATOM 0 HB2 ASN A 17 24.338 -3.333 2.732 1.00 0.53 H new ATOM 0 HB3 ASN A 17 24.300 -2.435 1.228 1.00 0.53 H new ATOM 0 HD21 ASN A 17 28.092 -3.811 1.325 1.00 0.63 H new ATOM 0 HD22 ASN A 17 27.543 -2.378 2.200 1.00 0.63 H new ATOM 268 N TYR A 18 25.969 0.096 0.997 1.00 0.36 N ATOM 269 CA TYR A 18 26.880 0.899 0.131 1.00 0.42 C ATOM 270 C TYR A 18 27.458 2.068 0.942 1.00 0.50 C ATOM 271 O TYR A 18 28.651 2.283 0.957 1.00 0.63 O ATOM 272 CB TYR A 18 26.092 1.454 -1.062 1.00 0.40 C ATOM 273 CG TYR A 18 25.669 0.345 -2.011 1.00 0.37 C ATOM 274 CD1 TYR A 18 26.291 -0.916 -1.980 1.00 0.61 C ATOM 275 CD2 TYR A 18 24.647 0.590 -2.937 1.00 0.51 C ATOM 276 CE1 TYR A 18 25.884 -1.919 -2.869 1.00 0.70 C ATOM 277 CE2 TYR A 18 24.244 -0.416 -3.823 1.00 0.58 C ATOM 278 CZ TYR A 18 24.862 -1.669 -3.788 1.00 0.59 C ATOM 279 OH TYR A 18 24.462 -2.658 -4.659 1.00 0.75 O ATOM 0 H TYR A 18 24.974 0.232 0.821 1.00 0.36 H new ATOM 0 HA TYR A 18 27.691 0.265 -0.228 1.00 0.42 H new ATOM 0 HB2 TYR A 18 25.210 1.984 -0.703 1.00 0.40 H new ATOM 0 HB3 TYR A 18 26.703 2.180 -1.598 1.00 0.40 H new ATOM 0 HD1 TYR A 18 27.082 -1.111 -1.271 1.00 0.61 H new ATOM 0 HD2 TYR A 18 24.169 1.558 -2.967 1.00 0.51 H new ATOM 0 HE1 TYR A 18 26.361 -2.888 -2.844 1.00 0.70 H new ATOM 0 HE2 TYR A 18 23.455 -0.224 -4.534 1.00 0.58 H new ATOM 0 HH TYR A 18 23.503 -2.566 -4.840 1.00 0.75 H new HETATM 289 N NH2 A 19 26.660 2.849 1.622 1.00 0.48 N TER 292 NH2 A 19