USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 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 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+ 179:sc= 0.318 (180deg=0.309) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.26! C(o=-1.3!,f=-2!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.443 4.259 -0.164 1.00 0.66 N ATOM 2 CA GLY A 1 1.815 3.136 0.591 1.00 0.58 C ATOM 3 C GLY A 1 2.891 2.128 1.014 1.00 0.45 C ATOM 4 O GLY A 1 3.979 2.501 1.401 1.00 0.51 O ATOM 0 H1 GLY A 1 1.707 4.931 -0.463 1.00 0.66 H new ATOM 0 H2 GLY A 1 3.130 4.747 0.446 1.00 0.66 H new ATOM 0 H3 GLY A 1 2.931 3.884 -1.003 1.00 0.66 H new ATOM 0 HA2 GLY A 1 1.299 3.521 1.470 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.066 2.643 -0.029 1.00 0.58 H new ATOM 10 N GLU A 2 2.587 0.858 0.951 1.00 0.39 N ATOM 11 CA GLU A 2 3.576 -0.190 1.359 1.00 0.33 C ATOM 12 C GLU A 2 4.801 -0.188 0.427 1.00 0.26 C ATOM 13 O GLU A 2 5.934 -0.175 0.877 1.00 0.28 O ATOM 14 CB GLU A 2 2.894 -1.559 1.294 1.00 0.42 C ATOM 15 CG GLU A 2 3.883 -2.655 1.709 1.00 0.48 C ATOM 16 CD GLU A 2 3.260 -4.029 1.456 1.00 0.60 C ATOM 17 OE1 GLU A 2 2.258 -4.330 2.084 1.00 0.72 O ATOM 18 OE2 GLU A 2 3.797 -4.753 0.635 1.00 0.78 O1- ATOM 0 H GLU A 2 1.688 0.496 0.632 1.00 0.39 H new ATOM 0 HA GLU A 2 3.917 0.023 2.372 1.00 0.33 H new ATOM 0 HB2 GLU A 2 2.025 -1.574 1.951 1.00 0.42 H new ATOM 0 HB3 GLU A 2 2.532 -1.747 0.283 1.00 0.42 H new ATOM 0 HG2 GLU A 2 4.810 -2.555 1.145 1.00 0.48 H new ATOM 0 HG3 GLU A 2 4.138 -2.549 2.763 1.00 0.48 H new HETATM 25 N CGU A 3 4.581 -0.221 -0.864 1.00 0.26 N HETATM 26 CA CGU A 3 5.723 -0.248 -1.836 1.00 0.24 C HETATM 27 C CGU A 3 6.785 0.785 -1.436 1.00 0.20 C HETATM 28 O CGU A 3 7.971 0.502 -1.450 1.00 0.23 O HETATM 29 CB CGU A 3 5.196 0.079 -3.255 1.00 0.28 C HETATM 30 CG CGU A 3 6.372 0.092 -4.248 1.00 0.23 C HETATM 31 CD1 CGU A 3 7.074 -1.275 -4.289 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.894 0.411 -5.671 1.00 0.29 C HETATM 33 OE11 CGU A 3 6.506 -2.241 -3.813 1.00 0.31 O HETATM 34 OE12 CGU A 3 8.169 -1.330 -4.828 1.00 0.37 O HETATM 35 OE21 CGU A 3 4.753 0.808 -5.832 1.00 0.46 O HETATM 36 OE22 CGU A 3 6.699 0.248 -6.584 1.00 0.32 O HETATM 0 HN2 CGU A 3 3.789 -0.851 -0.990 1.00 0.26 H new HETATM 0 HG CGU A 3 7.063 0.862 -3.903 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.457 -0.662 -3.560 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.696 1.047 -3.255 1.00 0.28 H new HETATM 0 HA CGU A 3 6.174 -1.240 -1.828 1.00 0.24 H new HETATM 42 N CGU A 4 6.374 1.968 -1.078 1.00 0.21 N HETATM 43 CA CGU A 4 7.350 3.016 -0.674 1.00 0.22 C HETATM 44 C CGU A 4 8.210 2.489 0.475 1.00 0.19 C HETATM 45 O CGU A 4 9.422 2.609 0.465 1.00 0.23 O HETATM 46 CB CGU A 4 6.575 4.251 -0.220 1.00 0.26 C HETATM 47 CG CGU A 4 5.990 4.980 -1.452 1.00 0.34 C HETATM 48 CD1 CGU A 4 5.223 6.218 -0.985 1.00 0.46 C HETATM 49 CD2 CGU A 4 5.014 4.055 -2.195 1.00 0.43 C HETATM 50 OE11 CGU A 4 5.632 7.312 -1.334 1.00 0.45 O HETATM 51 OE12 CGU A 4 4.240 6.050 -0.279 1.00 0.73 O HETATM 52 OE21 CGU A 4 4.239 3.377 -1.535 1.00 0.59 O HETATM 53 OE22 CGU A 4 5.058 4.040 -3.413 1.00 0.67 O HETATM 0 HG CGU A 4 6.806 5.264 -2.117 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.772 3.960 0.458 1.00 0.26 H new HETATM 0 HB2 CGU A 4 7.232 4.922 0.334 1.00 0.26 H new HETATM 0 HA CGU A 4 7.998 3.275 -1.512 1.00 0.22 H new ATOM 59 N LEU A 5 7.592 1.880 1.453 1.00 0.19 N ATOM 60 CA LEU A 5 8.367 1.317 2.588 1.00 0.20 C ATOM 61 C LEU A 5 9.201 0.151 2.057 1.00 0.19 C ATOM 62 O LEU A 5 10.379 0.040 2.333 1.00 0.27 O ATOM 63 CB LEU A 5 7.402 0.816 3.669 1.00 0.27 C ATOM 64 CG LEU A 5 6.919 1.993 4.527 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.735 2.685 3.851 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.481 1.475 5.899 1.00 0.51 C ATOM 0 H LEU A 5 6.582 1.750 1.511 1.00 0.19 H new ATOM 0 HA LEU A 5 9.015 2.077 3.023 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.550 0.319 3.205 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.899 0.077 4.297 1.00 0.27 H new ATOM 0 HG LEU A 5 7.735 2.707 4.642 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.400 3.519 4.468 1.00 0.44 H new ATOM 0 HD12 LEU A 5 6.041 3.057 2.873 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.919 1.973 3.729 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.137 2.310 6.510 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.670 0.758 5.775 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.324 0.988 6.390 1.00 0.51 H new ATOM 78 N ALA A 6 8.589 -0.706 1.279 1.00 0.19 N ATOM 79 CA ALA A 6 9.329 -1.866 0.699 1.00 0.25 C ATOM 80 C ALA A 6 10.562 -1.351 -0.053 1.00 0.24 C ATOM 81 O ALA A 6 11.672 -1.801 0.169 1.00 0.32 O ATOM 82 CB ALA A 6 8.407 -2.618 -0.267 1.00 0.31 C ATOM 0 H ALA A 6 7.604 -0.651 1.020 1.00 0.19 H new ATOM 0 HA ALA A 6 9.647 -2.541 1.494 1.00 0.25 H new ATOM 0 HB1 ALA A 6 8.942 -3.466 -0.694 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.530 -2.976 0.272 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.093 -1.947 -1.067 1.00 0.31 H new HETATM 88 N CGU A 7 10.376 -0.394 -0.928 1.00 0.19 N HETATM 89 CA CGU A 7 11.533 0.165 -1.675 1.00 0.22 C HETATM 90 C CGU A 7 12.534 0.724 -0.664 1.00 0.25 C HETATM 91 O CGU A 7 13.699 0.365 -0.660 1.00 0.33 O HETATM 92 CB CGU A 7 11.041 1.283 -2.594 1.00 0.24 C HETATM 93 CG CGU A 7 10.190 0.678 -3.736 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.317 1.768 -4.384 1.00 0.25 C HETATM 95 CD2 CGU A 7 11.101 0.072 -4.820 1.00 0.27 C HETATM 96 OE11 CGU A 7 9.073 2.775 -3.742 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.894 1.567 -5.516 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.566 -0.448 -5.794 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.310 0.134 -4.668 1.00 0.38 O HETATM 0 HG CGU A 7 9.557 -0.100 -3.310 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.449 2.000 -2.026 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.890 1.827 -3.008 1.00 0.24 H new HETATM 0 HA CGU A 7 12.010 -0.607 -2.278 1.00 0.22 H new ATOM 105 N LYS A 8 12.076 1.583 0.214 1.00 0.23 N ATOM 106 CA LYS A 8 12.982 2.153 1.251 1.00 0.25 C ATOM 107 C LYS A 8 13.632 1.001 2.023 1.00 0.27 C ATOM 108 O LYS A 8 14.825 0.993 2.265 1.00 0.33 O ATOM 109 CB LYS A 8 12.172 3.025 2.209 1.00 0.27 C ATOM 110 CG LYS A 8 11.949 4.401 1.576 1.00 0.29 C ATOM 111 CD LYS A 8 11.116 5.270 2.524 1.00 0.34 C ATOM 112 CE LYS A 8 10.970 6.676 1.936 1.00 0.38 C ATOM 113 NZ LYS A 8 10.171 7.524 2.873 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.112 1.912 0.255 1.00 0.23 H new ATOM 0 HA LYS A 8 13.753 2.763 0.780 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.214 2.553 2.427 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.699 3.129 3.157 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.907 4.880 1.374 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.438 4.295 0.619 1.00 0.29 H new ATOM 0 HD2 LYS A 8 10.133 4.823 2.674 1.00 0.34 H new ATOM 0 HD3 LYS A 8 11.595 5.322 3.502 1.00 0.34 H new ATOM 0 HE2 LYS A 8 11.953 7.119 1.775 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.479 6.627 0.964 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 10.070 8.480 2.476 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.229 7.103 3.005 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 10.657 7.580 3.791 1.00 0.32 H new ATOM 127 N ALA A 9 12.849 0.025 2.401 1.00 0.26 N ATOM 128 CA ALA A 9 13.402 -1.140 3.152 1.00 0.28 C ATOM 129 C ALA A 9 14.566 -1.769 2.372 1.00 0.24 C ATOM 130 O ALA A 9 15.630 -2.003 2.917 1.00 0.24 O ATOM 131 CB ALA A 9 12.296 -2.182 3.350 1.00 0.32 C ATOM 0 H ALA A 9 11.846 -0.015 2.221 1.00 0.26 H new ATOM 0 HA ALA A 9 13.769 -0.801 4.121 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.694 -3.036 3.898 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.476 -1.739 3.915 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.930 -2.514 2.378 1.00 0.32 H new HETATM 137 N CGU A 10 14.380 -2.055 1.107 1.00 0.24 N HETATM 138 CA CGU A 10 15.481 -2.675 0.326 1.00 0.23 C HETATM 139 C CGU A 10 16.565 -1.627 0.020 1.00 0.20 C HETATM 140 O CGU A 10 17.744 -1.890 0.163 1.00 0.20 O HETATM 141 CB CGU A 10 14.921 -3.266 -0.983 1.00 0.26 C HETATM 142 CG CGU A 10 16.086 -3.497 -1.951 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.616 -3.535 -3.413 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.796 -4.828 -1.646 1.00 0.27 C HETATM 145 OE11 CGU A 10 14.421 -3.583 -3.644 1.00 0.38 O HETATM 146 OE12 CGU A 10 16.484 -3.529 -4.282 1.00 0.35 O HETATM 147 OE21 CGU A 10 17.530 -5.296 -2.514 1.00 0.30 O HETATM 148 OE22 CGU A 10 16.608 -5.356 -0.562 1.00 0.30 O HETATM 0 HG CGU A 10 16.771 -2.660 -1.813 1.00 0.25 H new HETATM 0 HB3 CGU A 10 14.403 -4.204 -0.784 1.00 0.26 H new HETATM 0 HB2 CGU A 10 14.192 -2.586 -1.424 1.00 0.26 H new HETATM 0 HA CGU A 10 15.930 -3.477 0.912 1.00 0.23 H new ATOM 154 N PHE A 11 16.187 -0.441 -0.395 1.00 0.22 N ATOM 155 CA PHE A 11 17.210 0.604 -0.701 1.00 0.21 C ATOM 156 C PHE A 11 18.023 0.867 0.561 1.00 0.19 C ATOM 157 O PHE A 11 19.215 1.093 0.504 1.00 0.21 O ATOM 158 CB PHE A 11 16.496 1.863 -1.222 1.00 0.26 C ATOM 159 CG PHE A 11 16.962 3.123 -0.524 1.00 0.30 C ATOM 160 CD1 PHE A 11 16.713 3.308 0.838 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.607 4.122 -1.258 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.105 4.492 1.471 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.006 5.305 -0.624 1.00 0.42 C ATOM 164 CZ PHE A 11 17.752 5.492 0.738 1.00 0.49 C ATOM 0 H PHE A 11 15.218 -0.154 -0.534 1.00 0.22 H new ATOM 0 HA PHE A 11 17.900 0.277 -1.479 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.671 1.959 -2.294 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.421 1.751 -1.083 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.216 2.534 1.404 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.797 3.982 -2.312 1.00 0.33 H new ATOM 0 HE1 PHE A 11 16.908 4.634 2.523 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.511 6.075 -1.188 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.055 6.408 1.224 1.00 0.49 H new ATOM 174 N ALA A 12 17.400 0.797 1.703 1.00 0.20 N ATOM 175 CA ALA A 12 18.151 1.011 2.963 1.00 0.20 C ATOM 176 C ALA A 12 19.266 -0.033 3.052 1.00 0.17 C ATOM 177 O ALA A 12 20.380 0.270 3.415 1.00 0.21 O ATOM 178 CB ALA A 12 17.201 0.860 4.153 1.00 0.24 C ATOM 0 H ALA A 12 16.405 0.601 1.815 1.00 0.20 H new ATOM 0 HA ALA A 12 18.582 2.012 2.978 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.752 1.017 5.080 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.402 1.597 4.076 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.772 -0.142 4.151 1.00 0.24 H new ATOM 184 N ARG A 13 18.973 -1.259 2.711 1.00 0.17 N ATOM 185 CA ARG A 13 20.019 -2.323 2.775 1.00 0.19 C ATOM 186 C ARG A 13 21.186 -1.973 1.839 1.00 0.19 C ATOM 187 O ARG A 13 22.309 -1.790 2.273 1.00 0.24 O ATOM 188 CB ARG A 13 19.404 -3.663 2.356 1.00 0.23 C ATOM 189 CG ARG A 13 18.262 -4.031 3.311 1.00 0.27 C ATOM 190 CD ARG A 13 17.591 -5.324 2.839 1.00 0.31 C ATOM 191 NE ARG A 13 18.508 -6.482 3.070 1.00 0.28 N ATOM 192 CZ ARG A 13 18.764 -6.882 4.276 1.00 0.30 C ATOM 193 NH1 ARG A 13 18.157 -7.919 4.751 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 19.625 -6.246 5.000 1.00 0.31 N ATOM 0 H ARG A 13 18.056 -1.571 2.391 1.00 0.17 H new ATOM 0 HA ARG A 13 20.396 -2.396 3.795 1.00 0.19 H new ATOM 0 HB2 ARG A 13 19.030 -3.598 1.334 1.00 0.23 H new ATOM 0 HB3 ARG A 13 20.166 -4.443 2.367 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.648 -4.158 4.323 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.531 -3.223 3.348 1.00 0.27 H new ATOM 0 HD2 ARG A 13 16.655 -5.476 3.376 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.342 -5.250 1.780 1.00 0.31 H new ATOM 0 HE ARG A 13 18.934 -6.959 2.275 1.00 0.28 H new ATOM 0 HH11 ARG A 13 17.479 -8.420 4.177 1.00 0.40 H new ATOM 0 HH12 ARG A 13 18.356 -8.236 5.700 1.00 0.40 H new ATOM 0 HH21 ARG A 13 20.104 -5.428 4.623 1.00 0.31 H new ATOM 0 HH22 ARG A 13 19.826 -6.562 5.949 1.00 0.31 H new HETATM 208 N CGU A 14 20.931 -1.894 0.560 1.00 0.17 N HETATM 209 CA CGU A 14 22.015 -1.575 -0.410 1.00 0.20 C HETATM 210 C CGU A 14 22.639 -0.203 -0.117 1.00 0.21 C HETATM 211 O CGU A 14 23.833 -0.027 -0.249 1.00 0.27 O HETATM 212 CB CGU A 14 21.429 -1.586 -1.827 1.00 0.19 C HETATM 213 CG CGU A 14 21.105 -3.032 -2.226 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.666 -3.342 -1.831 1.00 0.23 C HETATM 215 CD2 CGU A 14 21.245 -3.228 -3.750 1.00 0.27 C HETATM 216 OE11 CGU A 14 18.778 -2.869 -2.519 1.00 0.24 O HETATM 217 OE12 CGU A 14 19.477 -4.052 -0.864 1.00 0.28 O HETATM 218 OE21 CGU A 14 20.357 -3.842 -4.343 1.00 0.32 O HETATM 219 OE22 CGU A 14 22.234 -2.773 -4.298 1.00 0.36 O HETATM 0 HG CGU A 14 21.803 -3.697 -1.717 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.528 -0.974 -1.866 1.00 0.19 H new HETATM 0 HB2 CGU A 14 22.139 -1.152 -2.531 1.00 0.19 H new HETATM 0 HA CGU A 14 22.800 -2.325 -0.319 1.00 0.20 H new ATOM 225 N LEU A 15 21.853 0.778 0.249 1.00 0.20 N ATOM 226 CA LEU A 15 22.431 2.130 0.505 1.00 0.25 C ATOM 227 C LEU A 15 22.987 2.244 1.936 1.00 0.26 C ATOM 228 O LEU A 15 24.048 2.805 2.138 1.00 0.31 O ATOM 229 CB LEU A 15 21.352 3.189 0.235 1.00 0.27 C ATOM 230 CG LEU A 15 21.203 3.376 -1.284 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.247 2.324 -1.848 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.653 4.769 -1.574 1.00 0.28 C ATOM 0 H LEU A 15 20.844 0.702 0.380 1.00 0.20 H new ATOM 0 HA LEU A 15 23.273 2.294 -0.168 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.402 2.879 0.671 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.625 4.133 0.706 1.00 0.27 H new ATOM 0 HG LEU A 15 22.179 3.262 -1.755 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.147 2.463 -2.924 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.642 1.328 -1.646 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.270 2.430 -1.376 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.547 4.902 -2.651 1.00 0.28 H new ATOM 0 HD22 LEU A 15 19.679 4.882 -1.097 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.339 5.520 -1.182 1.00 0.28 H new ATOM 244 N ALA A 16 22.322 1.706 2.928 1.00 0.27 N ATOM 245 CA ALA A 16 22.884 1.798 4.315 1.00 0.30 C ATOM 246 C ALA A 16 24.206 1.027 4.359 1.00 0.27 C ATOM 247 O ALA A 16 25.091 1.329 5.133 1.00 0.35 O ATOM 248 CB ALA A 16 21.903 1.196 5.326 1.00 0.38 C ATOM 0 H ALA A 16 21.431 1.216 2.844 1.00 0.27 H new ATOM 0 HA ALA A 16 23.050 2.844 4.573 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.323 1.269 6.329 1.00 0.38 H new ATOM 0 HB2 ALA A 16 20.960 1.741 5.287 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.727 0.148 5.082 1.00 0.38 H new ATOM 254 N ASN A 17 24.344 0.040 3.514 1.00 0.29 N ATOM 255 CA ASN A 17 25.614 -0.752 3.481 1.00 0.40 C ATOM 256 C ASN A 17 26.571 -0.105 2.469 1.00 0.39 C ATOM 257 O ASN A 17 27.740 -0.429 2.410 1.00 0.48 O ATOM 258 CB ASN A 17 25.314 -2.204 3.066 1.00 0.53 C ATOM 259 CG ASN A 17 26.519 -3.106 3.354 1.00 0.39 C ATOM 260 OD1 ASN A 17 26.357 -4.229 3.778 1.00 0.64 O ATOM 261 ND2 ASN A 17 27.727 -2.671 3.139 1.00 0.63 N ATOM 0 H ASN A 17 23.633 -0.254 2.844 1.00 0.29 H new ATOM 0 HA ASN A 17 26.072 -0.760 4.470 1.00 0.40 H new ATOM 0 HB2 ASN A 17 24.441 -2.570 3.607 1.00 0.53 H new ATOM 0 HB3 ASN A 17 25.070 -2.242 2.004 1.00 0.53 H new ATOM 0 HD21 ASN A 17 28.527 -3.274 3.327 1.00 0.63 H new ATOM 0 HD22 ASN A 17 27.873 -1.727 2.782 1.00 0.63 H new ATOM 268 N TYR A 18 26.077 0.811 1.677 1.00 0.36 N ATOM 269 CA TYR A 18 26.948 1.488 0.669 1.00 0.42 C ATOM 270 C TYR A 18 27.852 2.514 1.370 1.00 0.50 C ATOM 271 O TYR A 18 29.056 2.480 1.233 1.00 0.63 O ATOM 272 CB TYR A 18 26.065 2.194 -0.369 1.00 0.40 C ATOM 273 CG TYR A 18 26.911 3.117 -1.221 1.00 0.37 C ATOM 274 CD1 TYR A 18 27.872 2.586 -2.091 1.00 0.61 C ATOM 275 CD2 TYR A 18 26.733 4.504 -1.138 1.00 0.51 C ATOM 276 CE1 TYR A 18 28.655 3.443 -2.876 1.00 0.70 C ATOM 277 CE2 TYR A 18 27.517 5.359 -1.924 1.00 0.58 C ATOM 278 CZ TYR A 18 28.476 4.827 -2.792 1.00 0.59 C ATOM 279 OH TYR A 18 29.245 5.669 -3.567 1.00 0.75 O ATOM 0 H TYR A 18 25.105 1.121 1.685 1.00 0.36 H new ATOM 0 HA TYR A 18 27.573 0.748 0.170 1.00 0.42 H new ATOM 0 HB2 TYR A 18 25.568 1.456 -0.999 1.00 0.40 H new ATOM 0 HB3 TYR A 18 25.282 2.763 0.133 1.00 0.40 H new ATOM 0 HD1 TYR A 18 28.009 1.517 -2.157 1.00 0.61 H new ATOM 0 HD2 TYR A 18 25.992 4.914 -0.468 1.00 0.51 H new ATOM 0 HE1 TYR A 18 29.397 3.034 -3.546 1.00 0.70 H new ATOM 0 HE2 TYR A 18 27.381 6.428 -1.860 1.00 0.58 H new ATOM 0 HH TYR A 18 28.993 6.599 -3.388 1.00 0.75 H new HETATM 289 N NH2 A 19 27.318 3.440 2.118 1.00 0.48 N TER 292 NH2 A 19