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+ -177:sc= 0.423 (180deg=0.246) USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= 0.761! (180deg=-2.77!) USER MOD Single : A 17 ASN : amide:sc= -7.86! C(o=-7.9!,f=-6.4!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.686 1.498 -0.561 1.00 0.66 N ATOM 2 CA GLY A 1 1.603 2.409 0.203 1.00 0.58 C ATOM 3 C GLY A 1 2.829 1.613 0.643 1.00 0.45 C ATOM 4 O GLY A 1 3.957 2.026 0.458 1.00 0.51 O ATOM 0 H1 GLY A 1 -0.130 2.040 -0.911 1.00 0.66 H new ATOM 0 H2 GLY A 1 1.198 1.086 -1.366 1.00 0.66 H new ATOM 0 H3 GLY A 1 0.353 0.736 0.064 1.00 0.66 H new ATOM 0 HA2 GLY A 1 1.903 3.252 -0.420 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.089 2.821 1.071 1.00 0.58 H new ATOM 10 N GLU A 2 2.598 0.455 1.193 1.00 0.39 N ATOM 11 CA GLU A 2 3.700 -0.447 1.636 1.00 0.33 C ATOM 12 C GLU A 2 4.875 -0.400 0.644 1.00 0.26 C ATOM 13 O GLU A 2 6.029 -0.340 1.035 1.00 0.28 O ATOM 14 CB GLU A 2 3.138 -1.876 1.696 1.00 0.42 C ATOM 15 CG GLU A 2 2.599 -2.309 0.310 1.00 0.48 C ATOM 16 CD GLU A 2 1.758 -1.190 -0.327 1.00 0.60 C ATOM 17 OE1 GLU A 2 2.214 -0.607 -1.299 1.00 0.72 O ATOM 18 OE2 GLU A 2 0.690 -0.898 0.191 1.00 0.78 O1- ATOM 0 H GLU A 2 1.662 0.084 1.359 1.00 0.39 H new ATOM 0 HA GLU A 2 4.068 -0.129 2.611 1.00 0.33 H new ATOM 0 HB2 GLU A 2 3.917 -2.566 2.021 1.00 0.42 H new ATOM 0 HB3 GLU A 2 2.339 -1.927 2.435 1.00 0.42 H new ATOM 0 HG2 GLU A 2 3.432 -2.561 -0.346 1.00 0.48 H new ATOM 0 HG3 GLU A 2 1.993 -3.209 0.416 1.00 0.48 H new HETATM 25 N CGU A 3 4.590 -0.431 -0.632 1.00 0.26 N HETATM 26 CA CGU A 3 5.677 -0.395 -1.653 1.00 0.24 C HETATM 27 C CGU A 3 6.609 0.793 -1.383 1.00 0.20 C HETATM 28 O CGU A 3 7.807 0.706 -1.588 1.00 0.23 O HETATM 29 CB CGU A 3 5.054 -0.248 -3.062 1.00 0.28 C HETATM 30 CG CGU A 3 6.176 -0.108 -4.106 1.00 0.23 C HETATM 31 CD1 CGU A 3 7.034 -1.381 -4.168 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.599 0.132 -5.509 1.00 0.29 C HETATM 33 OE11 CGU A 3 8.056 -1.336 -4.837 1.00 0.31 O HETATM 34 OE12 CGU A 3 6.660 -2.374 -3.568 1.00 0.37 O HETATM 35 OE21 CGU A 3 6.398 0.226 -6.436 1.00 0.46 O HETATM 36 OE22 CGU A 3 4.390 0.216 -5.642 1.00 0.32 O HETATM 0 HG CGU A 3 6.785 0.742 -3.799 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.436 -1.116 -3.291 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.402 0.625 -3.094 1.00 0.28 H new HETATM 0 HA CGU A 3 6.250 -1.320 -1.598 1.00 0.24 H new HETATM 42 N CGU A 4 6.080 1.896 -0.920 1.00 0.21 N HETATM 43 CA CGU A 4 6.948 3.072 -0.640 1.00 0.22 C HETATM 44 C CGU A 4 7.910 2.726 0.495 1.00 0.19 C HETATM 45 O CGU A 4 9.043 3.171 0.516 1.00 0.23 O HETATM 46 CB CGU A 4 6.078 4.270 -0.247 1.00 0.26 C HETATM 47 CG CGU A 4 5.683 5.051 -1.508 1.00 0.34 C HETATM 48 CD1 CGU A 4 6.923 5.706 -2.132 1.00 0.46 C HETATM 49 CD2 CGU A 4 4.680 6.148 -1.140 1.00 0.43 C HETATM 50 OE11 CGU A 4 7.054 5.645 -3.342 1.00 0.45 O HETATM 51 OE12 CGU A 4 7.726 6.256 -1.389 1.00 0.73 O HETATM 52 OE21 CGU A 4 5.063 7.060 -0.424 1.00 0.59 O HETATM 53 OE22 CGU A 4 3.543 6.056 -1.575 1.00 0.67 O HETATM 0 HG CGU A 4 5.236 4.360 -2.222 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.185 3.928 0.277 1.00 0.26 H new HETATM 0 HB2 CGU A 4 6.622 4.918 0.440 1.00 0.26 H new HETATM 0 HA CGU A 4 7.521 3.330 -1.531 1.00 0.22 H new ATOM 59 N LEU A 5 7.473 1.918 1.425 1.00 0.19 N ATOM 60 CA LEU A 5 8.360 1.517 2.547 1.00 0.20 C ATOM 61 C LEU A 5 9.281 0.397 2.061 1.00 0.19 C ATOM 62 O LEU A 5 10.475 0.415 2.299 1.00 0.27 O ATOM 63 CB LEU A 5 7.508 1.022 3.718 1.00 0.27 C ATOM 64 CG LEU A 5 6.895 2.221 4.452 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.574 2.622 3.795 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.635 1.849 5.912 1.00 0.51 C ATOM 0 H LEU A 5 6.535 1.519 1.452 1.00 0.19 H new ATOM 0 HA LEU A 5 8.956 2.367 2.880 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.719 0.364 3.354 1.00 0.27 H new ATOM 0 HB3 LEU A 5 8.120 0.437 4.404 1.00 0.27 H new ATOM 0 HG LEU A 5 7.591 3.058 4.401 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.148 3.474 4.325 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.753 2.894 2.755 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.878 1.784 3.837 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.199 2.702 6.433 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.945 1.006 5.955 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.575 1.573 6.390 1.00 0.51 H new ATOM 78 N ALA A 6 8.733 -0.569 1.366 1.00 0.19 N ATOM 79 CA ALA A 6 9.574 -1.689 0.842 1.00 0.25 C ATOM 80 C ALA A 6 10.732 -1.104 0.028 1.00 0.24 C ATOM 81 O ALA A 6 11.883 -1.453 0.226 1.00 0.32 O ATOM 82 CB ALA A 6 8.722 -2.597 -0.051 1.00 0.31 C ATOM 0 H ALA A 6 7.740 -0.630 1.139 1.00 0.19 H new ATOM 0 HA ALA A 6 9.968 -2.274 1.673 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.336 -3.413 -0.432 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.895 -3.006 0.530 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.327 -2.019 -0.887 1.00 0.31 H new HETATM 88 N CGU A 7 10.433 -0.202 -0.876 1.00 0.19 N HETATM 89 CA CGU A 7 11.507 0.428 -1.692 1.00 0.22 C HETATM 90 C CGU A 7 12.552 1.017 -0.741 1.00 0.25 C HETATM 91 O CGU A 7 13.732 0.725 -0.830 1.00 0.33 O HETATM 92 CB CGU A 7 10.892 1.542 -2.545 1.00 0.24 C HETATM 93 CG CGU A 7 10.005 0.926 -3.655 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.028 1.978 -4.206 1.00 0.25 C HETATM 95 CD2 CGU A 7 10.877 0.427 -4.821 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.444 1.721 -5.250 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.873 3.014 -3.581 1.00 0.30 O HETATM 98 OE21 CGU A 7 12.082 0.607 -4.770 1.00 0.33 O HETATM 99 OE22 CGU A 7 10.315 -0.128 -5.758 1.00 0.38 O HETATM 0 HG CGU A 7 9.452 0.095 -3.217 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.297 2.206 -1.918 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.681 2.148 -2.992 1.00 0.24 H new HETATM 0 HA CGU A 7 11.977 -0.307 -2.346 1.00 0.22 H new ATOM 105 N LYS A 8 12.113 1.822 0.193 1.00 0.23 N ATOM 106 CA LYS A 8 13.050 2.417 1.186 1.00 0.25 C ATOM 107 C LYS A 8 13.722 1.283 1.960 1.00 0.27 C ATOM 108 O LYS A 8 14.927 1.259 2.128 1.00 0.33 O ATOM 109 CB LYS A 8 12.260 3.308 2.149 1.00 0.27 C ATOM 110 CG LYS A 8 11.837 4.587 1.419 1.00 0.29 C ATOM 111 CD LYS A 8 10.595 5.183 2.091 1.00 0.34 C ATOM 112 CE LYS A 8 9.891 6.132 1.118 1.00 0.38 C ATOM 113 NZ LYS A 8 9.566 5.388 -0.135 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.137 2.093 0.309 1.00 0.23 H new ATOM 0 HA LYS A 8 13.808 3.018 0.683 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.382 2.777 2.517 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.870 3.556 3.018 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.652 5.311 1.433 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.625 4.366 0.373 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.915 4.386 2.394 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.881 5.720 2.996 1.00 0.34 H new ATOM 0 HE2 LYS A 8 8.980 6.526 1.569 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.531 6.985 0.894 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.680 5.755 -0.537 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 10.336 5.514 -0.823 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 9.456 4.377 0.080 1.00 0.32 H new ATOM 127 N ALA A 9 12.945 0.336 2.419 1.00 0.26 N ATOM 128 CA ALA A 9 13.517 -0.813 3.177 1.00 0.28 C ATOM 129 C ALA A 9 14.604 -1.505 2.343 1.00 0.24 C ATOM 130 O ALA A 9 15.657 -1.858 2.849 1.00 0.24 O ATOM 131 CB ALA A 9 12.401 -1.814 3.497 1.00 0.32 C ATOM 0 H ALA A 9 11.932 0.311 2.300 1.00 0.26 H new ATOM 0 HA ALA A 9 13.960 -0.447 4.103 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.815 -2.656 4.051 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.635 -1.325 4.099 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.958 -2.174 2.568 1.00 0.32 H new HETATM 137 N CGU A 10 14.367 -1.713 1.073 1.00 0.24 N HETATM 138 CA CGU A 10 15.393 -2.387 0.245 1.00 0.23 C HETATM 139 C CGU A 10 16.513 -1.392 -0.107 1.00 0.20 C HETATM 140 O CGU A 10 17.680 -1.702 0.030 1.00 0.20 O HETATM 141 CB CGU A 10 14.749 -2.960 -1.029 1.00 0.26 C HETATM 142 CG CGU A 10 15.871 -3.331 -1.995 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.374 -3.430 -3.444 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.503 -4.682 -1.606 1.00 0.27 C HETATM 145 OE11 CGU A 10 14.177 -3.344 -3.660 1.00 0.38 O HETATM 146 OE12 CGU A 10 16.219 -3.600 -4.320 1.00 0.35 O HETATM 147 OE21 CGU A 10 17.194 -5.253 -2.444 1.00 0.30 O HETATM 148 OE22 CGU A 10 16.299 -5.121 -0.484 1.00 0.30 O HETATM 0 HG CGU A 10 16.612 -2.534 -1.928 1.00 0.25 H new HETATM 0 HB3 CGU A 10 14.145 -3.836 -0.791 1.00 0.26 H new HETATM 0 HB2 CGU A 10 14.082 -2.227 -1.482 1.00 0.26 H new HETATM 0 HA CGU A 10 15.828 -3.213 0.809 1.00 0.23 H new ATOM 154 N PHE A 11 16.183 -0.198 -0.536 1.00 0.22 N ATOM 155 CA PHE A 11 17.253 0.790 -0.865 1.00 0.21 C ATOM 156 C PHE A 11 18.048 1.050 0.404 1.00 0.19 C ATOM 157 O PHE A 11 19.257 1.104 0.383 1.00 0.21 O ATOM 158 CB PHE A 11 16.595 2.067 -1.416 1.00 0.26 C ATOM 159 CG PHE A 11 17.345 3.333 -1.031 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.961 4.104 -2.028 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.374 3.771 0.303 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.596 5.306 -1.694 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.023 4.965 0.636 1.00 0.42 C ATOM 164 CZ PHE A 11 18.628 5.736 -0.362 1.00 0.49 C ATOM 0 H PHE A 11 15.227 0.132 -0.671 1.00 0.22 H new ATOM 0 HA PHE A 11 17.935 0.418 -1.630 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.538 2.001 -2.502 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.571 2.131 -1.047 1.00 0.26 H new ATOM 0 HD1 PHE A 11 17.945 3.770 -3.055 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.894 3.185 1.073 1.00 0.33 H new ATOM 0 HE1 PHE A 11 19.062 5.902 -2.465 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.057 5.292 1.665 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.120 6.663 -0.105 1.00 0.49 H new ATOM 174 N ALA A 12 17.386 1.171 1.519 1.00 0.20 N ATOM 175 CA ALA A 12 18.121 1.399 2.788 1.00 0.20 C ATOM 176 C ALA A 12 19.186 0.309 2.957 1.00 0.17 C ATOM 177 O ALA A 12 20.274 0.567 3.424 1.00 0.21 O ATOM 178 CB ALA A 12 17.141 1.344 3.962 1.00 0.24 C ATOM 0 H ALA A 12 16.371 1.122 1.605 1.00 0.20 H new ATOM 0 HA ALA A 12 18.600 2.378 2.764 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.680 1.511 4.894 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.382 2.116 3.838 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.662 0.365 3.991 1.00 0.24 H new ATOM 184 N ARG A 13 18.881 -0.907 2.576 1.00 0.17 N ATOM 185 CA ARG A 13 19.885 -2.004 2.723 1.00 0.19 C ATOM 186 C ARG A 13 21.051 -1.786 1.751 1.00 0.19 C ATOM 187 O ARG A 13 22.177 -1.573 2.164 1.00 0.24 O ATOM 188 CB ARG A 13 19.210 -3.348 2.437 1.00 0.23 C ATOM 189 CG ARG A 13 18.409 -3.787 3.664 1.00 0.27 C ATOM 190 CD ARG A 13 17.358 -4.817 3.249 1.00 0.31 C ATOM 191 NE ARG A 13 16.092 -4.111 2.895 1.00 0.28 N ATOM 192 CZ ARG A 13 15.020 -4.789 2.638 1.00 0.30 C ATOM 193 NH1 ARG A 13 14.867 -5.352 1.485 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 14.100 -4.896 3.537 1.00 0.31 N ATOM 0 H ARG A 13 17.987 -1.186 2.172 1.00 0.17 H new ATOM 0 HA ARG A 13 20.275 -2.002 3.741 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.552 -3.260 1.572 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.961 -4.099 2.191 1.00 0.23 H new ATOM 0 HG2 ARG A 13 19.076 -4.215 4.412 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.926 -2.924 4.123 1.00 0.27 H new ATOM 0 HD2 ARG A 13 17.716 -5.396 2.398 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.181 -5.521 4.062 1.00 0.31 H new ATOM 0 HE ARG A 13 16.071 -3.092 2.855 1.00 0.28 H new ATOM 0 HH11 ARG A 13 15.593 -5.263 0.774 1.00 0.40 H new ATOM 0 HH12 ARG A 13 14.021 -5.886 1.286 1.00 0.40 H new ATOM 0 HH21 ARG A 13 14.220 -4.447 4.445 1.00 0.31 H new ATOM 0 HH22 ARG A 13 13.253 -5.429 3.339 1.00 0.31 H new HETATM 208 N CGU A 14 20.792 -1.827 0.466 1.00 0.17 N HETATM 209 CA CGU A 14 21.884 -1.615 -0.525 1.00 0.20 C HETATM 210 C CGU A 14 22.539 -0.253 -0.278 1.00 0.21 C HETATM 211 O CGU A 14 23.670 -0.018 -0.651 1.00 0.27 O HETATM 212 CB CGU A 14 21.297 -1.666 -1.940 1.00 0.19 C HETATM 213 CG CGU A 14 20.870 -3.108 -2.260 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.412 -3.293 -1.859 1.00 0.23 C HETATM 215 CD2 CGU A 14 20.994 -3.399 -3.771 1.00 0.27 C HETATM 216 OE11 CGU A 14 18.560 -2.881 -2.628 1.00 0.24 O HETATM 217 OE12 CGU A 14 19.169 -3.850 -0.806 1.00 0.28 O HETATM 218 OE21 CGU A 14 21.956 -2.951 -4.366 1.00 0.32 O HETATM 219 OE22 CGU A 14 20.115 -4.078 -4.306 1.00 0.36 O HETATM 0 HG CGU A 14 21.520 -3.789 -1.710 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.441 -0.996 -2.016 1.00 0.19 H new HETATM 0 HB2 CGU A 14 22.035 -1.323 -2.665 1.00 0.19 H new HETATM 0 HA CGU A 14 22.637 -2.396 -0.419 1.00 0.20 H new ATOM 225 N LEU A 15 21.824 0.643 0.343 1.00 0.20 N ATOM 226 CA LEU A 15 22.378 1.995 0.625 1.00 0.25 C ATOM 227 C LEU A 15 23.120 1.991 1.972 1.00 0.26 C ATOM 228 O LEU A 15 24.208 2.520 2.091 1.00 0.31 O ATOM 229 CB LEU A 15 21.225 2.999 0.666 1.00 0.27 C ATOM 230 CG LEU A 15 20.679 3.264 -0.744 1.00 0.30 C ATOM 231 CD1 LEU A 15 21.292 4.538 -1.300 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.981 2.113 -1.711 1.00 0.28 C ATOM 0 H LEU A 15 20.870 0.494 0.670 1.00 0.20 H new ATOM 0 HA LEU A 15 23.084 2.274 -0.157 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.427 2.617 1.303 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.567 3.934 1.109 1.00 0.27 H new ATOM 0 HG LEU A 15 19.597 3.360 -0.656 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.902 4.723 -2.301 1.00 0.40 H new ATOM 0 HD12 LEU A 15 21.039 5.377 -0.651 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.376 4.430 -1.347 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.575 2.348 -2.695 1.00 0.28 H new ATOM 0 HD22 LEU A 15 22.060 1.975 -1.787 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.524 1.196 -1.339 1.00 0.28 H new ATOM 244 N ALA A 16 22.531 1.416 2.991 1.00 0.27 N ATOM 245 CA ALA A 16 23.189 1.398 4.337 1.00 0.30 C ATOM 246 C ALA A 16 24.509 0.614 4.304 1.00 0.27 C ATOM 247 O ALA A 16 25.456 0.964 4.982 1.00 0.35 O ATOM 248 CB ALA A 16 22.243 0.759 5.357 1.00 0.38 C ATOM 0 H ALA A 16 21.621 0.957 2.950 1.00 0.27 H new ATOM 0 HA ALA A 16 23.411 2.427 4.622 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.720 0.745 6.337 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.321 1.338 5.411 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.013 -0.262 5.051 1.00 0.38 H new ATOM 254 N ASN A 17 24.591 -0.448 3.543 1.00 0.29 N ATOM 255 CA ASN A 17 25.869 -1.235 3.512 1.00 0.40 C ATOM 256 C ASN A 17 27.029 -0.373 2.994 1.00 0.39 C ATOM 257 O ASN A 17 28.171 -0.777 3.049 1.00 0.48 O ATOM 258 CB ASN A 17 25.710 -2.479 2.624 1.00 0.53 C ATOM 259 CG ASN A 17 25.117 -2.107 1.263 1.00 0.39 C ATOM 260 OD1 ASN A 17 24.387 -2.878 0.685 1.00 0.64 O ATOM 261 ND2 ASN A 17 25.419 -0.972 0.710 1.00 0.63 N ATOM 0 H ASN A 17 23.842 -0.803 2.949 1.00 0.29 H new ATOM 0 HA ASN A 17 26.096 -1.549 4.531 1.00 0.40 H new ATOM 0 HB2 ASN A 17 26.680 -2.957 2.484 1.00 0.53 H new ATOM 0 HB3 ASN A 17 25.065 -3.205 3.120 1.00 0.53 H new ATOM 0 HD21 ASN A 17 25.041 -0.735 -0.207 1.00 0.63 H new ATOM 0 HD22 ASN A 17 26.034 -0.317 1.193 1.00 0.63 H new ATOM 268 N TYR A 18 26.758 0.807 2.501 1.00 0.36 N ATOM 269 CA TYR A 18 27.864 1.671 1.996 1.00 0.42 C ATOM 270 C TYR A 18 28.550 2.375 3.177 1.00 0.50 C ATOM 271 O TYR A 18 28.918 3.528 3.091 1.00 0.63 O ATOM 272 CB TYR A 18 27.289 2.710 1.021 1.00 0.40 C ATOM 273 CG TYR A 18 27.023 2.068 -0.328 1.00 0.37 C ATOM 274 CD1 TYR A 18 28.016 1.290 -0.941 1.00 0.61 C ATOM 275 CD2 TYR A 18 25.790 2.257 -0.974 1.00 0.51 C ATOM 276 CE1 TYR A 18 27.777 0.705 -2.189 1.00 0.70 C ATOM 277 CE2 TYR A 18 25.557 1.666 -2.224 1.00 0.58 C ATOM 278 CZ TYR A 18 26.551 0.892 -2.828 1.00 0.59 C ATOM 279 OH TYR A 18 26.326 0.322 -4.061 1.00 0.75 O ATOM 0 H TYR A 18 25.823 1.208 2.427 1.00 0.36 H new ATOM 0 HA TYR A 18 28.601 1.060 1.475 1.00 0.42 H new ATOM 0 HB2 TYR A 18 26.365 3.125 1.423 1.00 0.40 H new ATOM 0 HB3 TYR A 18 27.988 3.539 0.907 1.00 0.40 H new ATOM 0 HD1 TYR A 18 28.966 1.142 -0.449 1.00 0.61 H new ATOM 0 HD2 TYR A 18 25.022 2.857 -0.508 1.00 0.51 H new ATOM 0 HE1 TYR A 18 28.544 0.107 -2.659 1.00 0.70 H new ATOM 0 HE2 TYR A 18 24.609 1.809 -2.720 1.00 0.58 H new ATOM 0 HH TYR A 18 25.423 0.548 -4.366 1.00 0.75 H new HETATM 289 N NH2 A 19 28.748 1.716 4.281 1.00 0.48 N TER 292 NH2 A 19