USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 135 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 11 CGUHE22 : A 11 CGUOE22 : A 11 CGU CD2 :(short bond) USER MOD NoAdj-H: A 11 CGUHE12 : A 11 CGUOE12 : A 11 CGU CD1 :(short bond) USER MOD NoAdj-H: A 11 CGU HN2 : A 11 CGU N : A 10 ALA C :(H bumps) USER MOD NoAdj-H: A 11 CGU H : A 11 CGU N : A 10 ALA C :(H bumps) USER MOD NoAdj-H: A 15 CGUHE22 : A 15 CGUOE22 : A 15 CGU CD2 :(short bond) USER MOD NoAdj-H: A 15 CGUHE12 : A 15 CGUOE12 : A 15 CGU CD1 :(short bond) USER MOD NoAdj-H: A 15 CGU HN2 : A 15 CGU N : A 14 ARG C :(H bumps) USER MOD NoAdj-H: A 15 CGU H : A 15 CGU N : A 14 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -168:sc= -0.0368 (180deg=-0.191) USER MOD Single : A 8 LYS NZ :NH3+ -169:sc=-0.00178 (180deg=-0.236) USER MOD Single : A 18 ASN :FLIP amide:sc= -4.71! C(o=-10!,f=-4.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.723 6.870 8.951 1.00 0.00 N ATOM 2 CA GLY A 1 5.602 6.439 9.833 1.00 0.00 C ATOM 3 C GLY A 1 5.847 5.003 10.304 1.00 0.00 C ATOM 4 O GLY A 1 5.455 4.622 11.389 1.00 0.00 O ATOM 0 H1 GLY A 1 6.667 7.897 8.796 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.630 6.637 9.403 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.655 6.378 8.037 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.523 7.106 10.691 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.657 6.500 9.294 1.00 0.00 H new ATOM 10 N GLU A 2 6.491 4.205 9.496 1.00 0.00 N ATOM 11 CA GLU A 2 6.757 2.795 9.901 1.00 0.00 C ATOM 12 C GLU A 2 8.255 2.506 9.783 1.00 0.00 C ATOM 13 O GLU A 2 8.982 3.210 9.111 1.00 0.00 O ATOM 14 CB GLU A 2 5.978 1.846 8.984 1.00 0.00 C ATOM 15 CG GLU A 2 5.972 0.437 9.584 1.00 0.00 C ATOM 16 CD GLU A 2 5.165 0.434 10.886 1.00 0.00 C ATOM 17 OE1 GLU A 2 5.093 -0.610 11.512 1.00 0.00 O ATOM 18 OE2 GLU A 2 4.631 1.475 11.234 1.00 0.00 O1- ATOM 0 H GLU A 2 6.844 4.467 8.576 1.00 0.00 H new ATOM 0 HA GLU A 2 6.439 2.645 10.933 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.956 2.203 8.859 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.432 1.828 7.993 1.00 0.00 H new ATOM 0 HG2 GLU A 2 5.539 -0.269 8.875 1.00 0.00 H new ATOM 0 HG3 GLU A 2 6.993 0.109 9.777 1.00 0.00 H new HETATM 25 N CGU A 3 8.723 1.477 10.437 1.00 0.00 N HETATM 26 CA CGU A 3 10.176 1.148 10.365 1.00 0.00 C HETATM 27 C CGU A 3 10.435 0.215 9.182 1.00 0.00 C HETATM 28 O CGU A 3 11.520 0.174 8.638 1.00 0.00 O HETATM 29 CB CGU A 3 10.607 0.455 11.660 1.00 0.00 C HETATM 30 CG CGU A 3 12.103 0.149 11.595 1.00 0.00 C HETATM 31 CD1 CGU A 3 12.892 1.458 11.523 1.00 0.00 C HETATM 32 CD2 CGU A 3 12.529 -0.611 12.852 1.00 0.00 C HETATM 33 OE11 CGU A 3 13.207 1.877 10.421 1.00 0.00 O HETATM 34 OE12 CGU A 3 13.168 2.018 12.571 1.00 0.00 O HETATM 35 OE21 CGU A 3 13.098 -1.680 12.707 1.00 0.00 O HETATM 36 OE22 CGU A 3 12.279 -0.110 13.935 1.00 0.00 O HETATM 0 HG CGU A 3 12.303 -0.456 10.710 1.00 0.00 H new HETATM 0 HB3 CGU A 3 10.392 1.093 12.517 1.00 0.00 H new HETATM 0 HB2 CGU A 3 10.041 -0.466 11.799 1.00 0.00 H new HETATM 0 HA CGU A 3 10.747 2.067 10.234 1.00 0.00 H new HETATM 42 N CGU A 4 9.447 -0.530 8.775 1.00 0.00 N HETATM 43 CA CGU A 4 9.643 -1.453 7.620 1.00 0.00 C HETATM 44 C CGU A 4 9.614 -0.637 6.335 1.00 0.00 C HETATM 45 O CGU A 4 10.128 -1.037 5.308 1.00 0.00 O HETATM 46 CB CGU A 4 8.523 -2.492 7.595 1.00 0.00 C HETATM 47 CG CGU A 4 8.429 -3.155 8.966 1.00 0.00 C HETATM 48 CD1 CGU A 4 7.591 -2.283 9.903 1.00 0.00 C HETATM 49 CD2 CGU A 4 7.757 -4.526 8.838 1.00 0.00 C HETATM 50 OE11 CGU A 4 8.178 -1.518 10.650 1.00 0.00 O HETATM 51 OE12 CGU A 4 6.377 -2.396 9.857 1.00 0.00 O HETATM 52 OE21 CGU A 4 8.237 -5.459 9.460 1.00 0.00 O HETATM 53 OE22 CGU A 4 6.775 -4.617 8.120 1.00 0.00 O HETATM 0 HG CGU A 4 9.435 -3.274 9.368 1.00 0.00 H new HETATM 0 HB3 CGU A 4 7.575 -2.018 7.341 1.00 0.00 H new HETATM 0 HB2 CGU A 4 8.721 -3.240 6.828 1.00 0.00 H new HETATM 0 HA CGU A 4 10.600 -1.967 7.713 1.00 0.00 H new ATOM 59 N LEU A 5 9.016 0.513 6.397 1.00 0.00 N ATOM 60 CA LEU A 5 8.939 1.389 5.199 1.00 0.00 C ATOM 61 C LEU A 5 10.300 2.059 4.987 1.00 0.00 C ATOM 62 O LEU A 5 10.730 2.277 3.871 1.00 0.00 O ATOM 63 CB LEU A 5 7.849 2.454 5.435 1.00 0.00 C ATOM 64 CG LEU A 5 8.136 3.709 4.606 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.154 3.363 3.114 1.00 0.00 C ATOM 66 CD2 LEU A 5 7.039 4.742 4.867 1.00 0.00 C ATOM 0 H LEU A 5 8.572 0.889 7.235 1.00 0.00 H new ATOM 0 HA LEU A 5 8.687 0.807 4.312 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.873 2.049 5.167 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.807 2.712 6.493 1.00 0.00 H new ATOM 0 HG LEU A 5 9.108 4.112 4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.359 4.263 2.534 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.931 2.623 2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.185 2.957 2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.237 5.639 4.280 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.073 4.327 4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.025 4.998 5.926 1.00 0.00 H new ATOM 78 N ALA A 6 10.984 2.386 6.048 1.00 0.00 N ATOM 79 CA ALA A 6 12.321 3.043 5.894 1.00 0.00 C ATOM 80 C ALA A 6 13.335 2.019 5.383 1.00 0.00 C ATOM 81 O ALA A 6 14.259 2.353 4.667 1.00 0.00 O ATOM 82 CB ALA A 6 12.799 3.610 7.239 1.00 0.00 C ATOM 0 H ALA A 6 10.682 2.230 7.010 1.00 0.00 H new ATOM 0 HA ALA A 6 12.231 3.862 5.180 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.772 4.084 7.109 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.081 4.347 7.599 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.883 2.802 7.965 1.00 0.00 H new HETATM 88 N CGU A 7 13.176 0.775 5.742 1.00 0.00 N HETATM 89 CA CGU A 7 14.140 -0.259 5.269 1.00 0.00 C HETATM 90 C CGU A 7 13.907 -0.542 3.780 1.00 0.00 C HETATM 91 O CGU A 7 14.814 -0.923 3.067 1.00 0.00 O HETATM 92 CB CGU A 7 13.952 -1.549 6.076 1.00 0.00 C HETATM 93 CG CGU A 7 14.174 -1.259 7.561 1.00 0.00 C HETATM 94 CD1 CGU A 7 13.823 -2.497 8.387 1.00 0.00 C HETATM 95 CD2 CGU A 7 15.644 -0.909 7.800 1.00 0.00 C HETATM 96 OE11 CGU A 7 14.194 -3.584 7.978 1.00 0.00 O HETATM 97 OE12 CGU A 7 13.185 -2.337 9.415 1.00 0.00 O HETATM 98 OE21 CGU A 7 15.897 0.073 8.476 1.00 0.00 O HETATM 99 OE22 CGU A 7 16.492 -1.632 7.302 1.00 0.00 O HETATM 0 HG CGU A 7 13.539 -0.424 7.858 1.00 0.00 H new HETATM 0 HB3 CGU A 7 12.949 -1.946 5.918 1.00 0.00 H new HETATM 0 HB2 CGU A 7 14.654 -2.310 5.734 1.00 0.00 H new HETATM 0 HA CGU A 7 15.157 0.108 5.410 1.00 0.00 H new ATOM 105 N LYS A 8 12.703 -0.364 3.300 1.00 0.00 N ATOM 106 CA LYS A 8 12.438 -0.634 1.856 1.00 0.00 C ATOM 107 C LYS A 8 12.816 0.587 1.006 1.00 0.00 C ATOM 108 O LYS A 8 13.148 0.461 -0.155 1.00 0.00 O ATOM 109 CB LYS A 8 10.957 -0.957 1.652 1.00 0.00 C ATOM 110 CG LYS A 8 10.611 -2.275 2.351 1.00 0.00 C ATOM 111 CD LYS A 8 11.106 -3.450 1.506 1.00 0.00 C ATOM 112 CE LYS A 8 10.551 -4.756 2.077 1.00 0.00 C ATOM 113 NZ LYS A 8 11.087 -4.962 3.451 1.00 0.00 N1+ ATOM 0 H LYS A 8 11.898 -0.046 3.840 1.00 0.00 H new ATOM 0 HA LYS A 8 13.044 -1.485 1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.341 -0.151 2.051 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.735 -1.030 0.587 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.070 -2.306 3.339 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.533 -2.348 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.786 -3.328 0.471 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.196 -3.476 1.502 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.462 -4.721 2.101 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.829 -5.593 1.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.866 -5.927 3.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.118 -4.827 3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.652 -4.276 4.100 1.00 0.00 H new ATOM 127 N ALA A 9 12.770 1.769 1.567 1.00 0.00 N ATOM 128 CA ALA A 9 13.128 2.978 0.773 1.00 0.00 C ATOM 129 C ALA A 9 14.650 3.068 0.642 1.00 0.00 C ATOM 130 O ALA A 9 15.186 3.142 -0.447 1.00 0.00 O ATOM 131 CB ALA A 9 12.604 4.229 1.482 1.00 0.00 C ATOM 0 H ALA A 9 12.501 1.946 2.535 1.00 0.00 H new ATOM 0 HA ALA A 9 12.680 2.907 -0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.866 5.113 0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.520 4.166 1.578 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.052 4.300 2.473 1.00 0.00 H new ATOM 137 N ALA A 10 15.348 3.059 1.742 1.00 0.00 N ATOM 138 CA ALA A 10 16.834 3.142 1.682 1.00 0.00 C ATOM 139 C ALA A 10 17.379 1.970 0.863 1.00 0.00 C ATOM 140 O ALA A 10 18.322 2.111 0.109 1.00 0.00 O ATOM 141 CB ALA A 10 17.407 3.084 3.099 1.00 0.00 C ATOM 0 H ALA A 10 14.954 2.998 2.681 1.00 0.00 H new ATOM 0 HA ALA A 10 17.125 4.081 1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.494 3.145 3.055 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.020 3.920 3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 10 17.115 2.146 3.571 1.00 0.00 H new HETATM 147 N CGU A 11 16.792 0.812 1.002 1.00 0.00 N HETATM 148 CA CGU A 11 17.285 -0.361 0.224 1.00 0.00 C HETATM 149 C CGU A 11 17.028 -0.117 -1.264 1.00 0.00 C HETATM 150 O CGU A 11 17.908 -0.273 -2.086 1.00 0.00 O HETATM 151 CB CGU A 11 16.554 -1.639 0.667 1.00 0.00 C HETATM 152 CG CGU A 11 16.617 -2.669 -0.461 1.00 0.00 C HETATM 153 CD1 CGU A 11 16.374 -4.070 0.103 1.00 0.00 C HETATM 154 CD2 CGU A 11 15.534 -2.366 -1.497 1.00 0.00 C HETATM 155 OE11 CGU A 11 17.320 -4.659 0.601 1.00 0.00 O HETATM 156 OE12 CGU A 11 15.247 -4.530 0.028 1.00 0.00 O HETATM 157 OE21 CGU A 11 14.463 -1.942 -1.097 1.00 0.00 O HETATM 158 OE22 CGU A 11 15.794 -2.564 -2.672 1.00 0.00 O HETATM 0 HG CGU A 11 17.602 -2.621 -0.926 1.00 0.00 H new HETATM 0 HB3 CGU A 11 17.014 -2.041 1.570 1.00 0.00 H new HETATM 0 HB2 CGU A 11 15.516 -1.413 0.912 1.00 0.00 H new HETATM 0 HA CGU A 11 18.353 -0.487 0.403 1.00 0.00 H new ATOM 164 N PHE A 12 15.831 0.265 -1.622 1.00 0.00 N ATOM 165 CA PHE A 12 15.566 0.512 -3.092 1.00 0.00 C ATOM 166 C PHE A 12 16.741 1.321 -3.647 1.00 0.00 C ATOM 167 O PHE A 12 17.113 1.189 -4.797 1.00 0.00 O ATOM 168 CB PHE A 12 14.242 1.289 -3.350 1.00 0.00 C ATOM 169 CG PHE A 12 14.153 1.632 -4.837 1.00 0.00 C ATOM 170 CD1 PHE A 12 14.202 0.613 -5.808 1.00 0.00 C ATOM 171 CD2 PHE A 12 14.020 2.972 -5.253 1.00 0.00 C ATOM 172 CE1 PHE A 12 14.119 0.932 -7.168 1.00 0.00 C ATOM 173 CE2 PHE A 12 13.938 3.280 -6.615 1.00 0.00 C ATOM 174 CZ PHE A 12 13.986 2.262 -7.570 1.00 0.00 C ATOM 0 H PHE A 12 15.042 0.416 -0.994 1.00 0.00 H new ATOM 0 HA PHE A 12 15.463 -0.454 -3.587 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.386 0.685 -3.050 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.216 2.199 -2.751 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.304 -0.418 -5.502 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.981 3.763 -4.519 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.158 0.147 -7.909 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.837 4.308 -6.929 1.00 0.00 H new ATOM 0 HZ PHE A 12 13.920 2.504 -8.620 1.00 0.00 H new ATOM 184 N ALA A 13 17.335 2.153 -2.833 1.00 0.00 N ATOM 185 CA ALA A 13 18.500 2.965 -3.316 1.00 0.00 C ATOM 186 C ALA A 13 19.676 2.036 -3.650 1.00 0.00 C ATOM 187 O ALA A 13 20.205 2.066 -4.743 1.00 0.00 O ATOM 188 CB ALA A 13 18.942 3.967 -2.240 1.00 0.00 C ATOM 0 H ALA A 13 17.069 2.308 -1.860 1.00 0.00 H new ATOM 0 HA ALA A 13 18.193 3.512 -4.208 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.788 4.547 -2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.116 4.639 -2.007 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.236 3.428 -1.340 1.00 0.00 H new ATOM 194 N ARG A 14 20.096 1.215 -2.720 1.00 0.00 N ATOM 195 CA ARG A 14 21.240 0.301 -2.994 1.00 0.00 C ATOM 196 C ARG A 14 21.058 -0.367 -4.361 1.00 0.00 C ATOM 197 O ARG A 14 21.987 -0.464 -5.139 1.00 0.00 O ATOM 198 CB ARG A 14 21.299 -0.775 -1.908 1.00 0.00 C ATOM 199 CG ARG A 14 21.448 -0.113 -0.537 1.00 0.00 C ATOM 200 CD ARG A 14 22.762 0.670 -0.486 1.00 0.00 C ATOM 201 NE ARG A 14 23.178 0.854 0.934 1.00 0.00 N ATOM 202 CZ ARG A 14 22.420 1.530 1.754 1.00 0.00 C ATOM 203 NH1 ARG A 14 21.760 0.910 2.694 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 22.327 2.826 1.636 1.00 0.00 N ATOM 0 H ARG A 14 19.695 1.140 -1.785 1.00 0.00 H new ATOM 0 HA ARG A 14 22.166 0.875 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.394 -1.382 -1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.138 -1.446 -2.092 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.607 0.555 -0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.433 -0.870 0.247 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.537 0.137 -1.037 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.639 1.640 -0.968 1.00 0.00 H new ATOM 0 HE ARG A 14 24.055 0.452 1.265 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.837 -0.103 2.788 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.168 1.438 3.335 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.846 3.310 0.904 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.735 3.355 2.276 1.00 0.00 H new HETATM 218 N CGU A 15 19.875 -0.826 -4.668 1.00 0.00 N HETATM 219 CA CGU A 15 19.667 -1.481 -6.002 1.00 0.00 C HETATM 220 C CGU A 15 20.155 -0.530 -7.097 1.00 0.00 C HETATM 221 O CGU A 15 20.957 -0.894 -7.934 1.00 0.00 O HETATM 222 CB CGU A 15 18.179 -1.787 -6.232 1.00 0.00 C HETATM 223 CG CGU A 15 17.549 -2.333 -4.950 1.00 0.00 C HETATM 224 CD1 CGU A 15 16.237 -3.044 -5.290 1.00 0.00 C HETATM 225 CD2 CGU A 15 18.498 -3.340 -4.296 1.00 0.00 C HETATM 226 OE11 CGU A 15 16.287 -4.014 -6.029 1.00 0.00 O HETATM 227 OE12 CGU A 15 15.205 -2.606 -4.808 1.00 0.00 O HETATM 228 OE21 CGU A 15 18.775 -3.184 -3.119 1.00 0.00 O HETATM 229 OE22 CGU A 15 18.931 -4.249 -4.984 1.00 0.00 O HETATM 0 HG CGU A 15 17.360 -1.506 -4.266 1.00 0.00 H new HETATM 0 HB3 CGU A 15 17.658 -0.882 -6.545 1.00 0.00 H new HETATM 0 HB2 CGU A 15 18.070 -2.513 -7.038 1.00 0.00 H new HETATM 0 HA CGU A 15 20.224 -2.417 -6.028 1.00 0.00 H new ATOM 235 N LEU A 16 19.681 0.687 -7.096 1.00 0.00 N ATOM 236 CA LEU A 16 20.124 1.659 -8.136 1.00 0.00 C ATOM 237 C LEU A 16 21.653 1.693 -8.180 1.00 0.00 C ATOM 238 O LEU A 16 22.247 2.045 -9.179 1.00 0.00 O ATOM 239 CB LEU A 16 19.597 3.053 -7.795 1.00 0.00 C ATOM 240 CG LEU A 16 18.193 3.225 -8.374 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.260 3.186 -9.902 1.00 0.00 C ATOM 242 CD2 LEU A 16 17.297 2.091 -7.877 1.00 0.00 C ATOM 0 H LEU A 16 19.007 1.049 -6.421 1.00 0.00 H new ATOM 0 HA LEU A 16 19.735 1.352 -9.107 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.575 3.190 -6.714 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.264 3.814 -8.199 1.00 0.00 H new ATOM 0 HG LEU A 16 17.784 4.183 -8.053 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.258 3.309 -10.313 1.00 0.00 H new ATOM 0 HD12 LEU A 16 18.900 3.993 -10.259 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.670 2.229 -10.224 1.00 0.00 H new ATOM 0 HD21 LEU A 16 16.295 2.212 -8.289 1.00 0.00 H new ATOM 0 HD22 LEU A 16 17.709 1.134 -8.199 1.00 0.00 H new ATOM 0 HD23 LEU A 16 17.247 2.117 -6.788 1.00 0.00 H new ATOM 254 N ALA A 17 22.293 1.329 -7.104 1.00 0.00 N ATOM 255 CA ALA A 17 23.782 1.339 -7.086 1.00 0.00 C ATOM 256 C ALA A 17 24.308 0.059 -7.739 1.00 0.00 C ATOM 257 O ALA A 17 25.386 0.035 -8.302 1.00 0.00 O ATOM 258 CB ALA A 17 24.273 1.415 -5.639 1.00 0.00 C ATOM 0 H ALA A 17 21.850 1.025 -6.237 1.00 0.00 H new ATOM 0 HA ALA A 17 24.148 2.204 -7.639 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.363 1.422 -5.625 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.898 2.327 -5.175 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.909 0.550 -5.085 1.00 0.00 H new ATOM 264 N ASN A 18 23.555 -1.005 -7.673 1.00 0.00 N ATOM 265 CA ASN A 18 24.016 -2.283 -8.296 1.00 0.00 C ATOM 266 C ASN A 18 23.626 -2.295 -9.776 1.00 0.00 C ATOM 267 O ASN A 18 23.704 -3.308 -10.441 1.00 0.00 O ATOM 268 CB ASN A 18 23.361 -3.475 -7.588 1.00 0.00 C ATOM 269 CG ASN A 18 23.052 -3.107 -6.136 1.00 0.00 C ATOM 270 OD1 ASN A 18 23.616 -2.058 -5.603 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 22.292 -3.786 -5.475 1.00 0.00 N flip ATOM 0 H ASN A 18 22.644 -1.047 -7.217 1.00 0.00 H new ATOM 0 HA ASN A 18 25.099 -2.359 -8.199 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.444 -3.758 -8.105 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.025 -4.339 -7.621 1.00 0.00 H new ATOM 0 HD21 ASN A 18 21.850 -4.607 -5.889 1.00 0.00 H new ATOM 0 HD22 ASN A 18 22.096 -3.536 -4.506 1.00 0.00 H new ATOM 278 N TYR A 19 23.205 -1.173 -10.295 1.00 0.00 N ATOM 279 CA TYR A 19 22.811 -1.115 -11.729 1.00 0.00 C ATOM 280 C TYR A 19 24.030 -0.739 -12.576 1.00 0.00 C ATOM 281 O TYR A 19 24.134 -1.124 -13.724 1.00 0.00 O ATOM 282 CB TYR A 19 21.709 -0.065 -11.905 1.00 0.00 C ATOM 283 CG TYR A 19 21.772 0.514 -13.297 1.00 0.00 C ATOM 284 CD1 TYR A 19 22.802 1.398 -13.642 1.00 0.00 C ATOM 285 CD2 TYR A 19 20.801 0.168 -14.241 1.00 0.00 C ATOM 286 CE1 TYR A 19 22.860 1.935 -14.933 1.00 0.00 C ATOM 287 CE2 TYR A 19 20.857 0.704 -15.533 1.00 0.00 C ATOM 288 CZ TYR A 19 21.888 1.588 -15.879 1.00 0.00 C ATOM 289 OH TYR A 19 21.944 2.116 -17.152 1.00 0.00 O ATOM 0 H TYR A 19 23.117 -0.294 -9.786 1.00 0.00 H new ATOM 0 HA TYR A 19 22.439 -2.087 -12.051 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.732 -0.517 -11.733 1.00 0.00 H new ATOM 0 HB3 TYR A 19 21.828 0.727 -11.166 1.00 0.00 H new ATOM 0 HD1 TYR A 19 23.551 1.665 -12.912 1.00 0.00 H new ATOM 0 HD2 TYR A 19 20.007 -0.513 -13.973 1.00 0.00 H new ATOM 0 HE1 TYR A 19 23.654 2.617 -15.199 1.00 0.00 H new ATOM 0 HE2 TYR A 19 20.107 0.437 -16.262 1.00 0.00 H new ATOM 0 HH TYR A 19 21.195 1.771 -17.682 1.00 0.00 H new HETATM 299 N NH2 A 20 24.965 0.005 -12.053 1.00 0.00 N TER 302 NH2 A 20