USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 hydrogens (6 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 28 DTH HN2 : A 28 DTH N : A 27 PHE C :(H bumps) USER MOD NoAdj-H: A 28 DTH HA : A 28 DTH CA : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 28 DTH H : A 28 DTH N : A 27 PHE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.0122 F(o=-1.4,f=-0.012) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.083 -2.873 -0.137 1.00 53.35 N ATOM 2 CA GLY A 1 0.506 -3.343 -1.377 1.00 70.34 C ATOM 3 C GLY A 1 0.066 -2.526 -2.575 1.00 53.25 C ATOM 4 O GLY A 1 -0.832 -2.929 -3.314 1.00 42.21 O ATOM 0 H1 GLY A 1 0.249 -3.464 0.651 1.00 53.35 H new ATOM 0 H2 GLY A 1 0.198 -1.886 0.029 1.00 53.35 H new ATOM 0 H3 GLY A 1 -1.119 -2.932 -0.201 1.00 53.35 H new ATOM 0 HA2 GLY A 1 1.592 -3.307 -1.296 1.00 70.34 H new ATOM 0 HA3 GLY A 1 0.232 -4.387 -1.533 1.00 70.34 H new ATOM 8 N ASN A 2 0.698 -1.373 -2.768 1.00 11.33 N ATOM 9 CA ASN A 2 0.364 -0.495 -3.884 1.00 4.14 C ATOM 10 C ASN A 2 0.995 -0.998 -5.179 1.00 11.03 C ATOM 11 O ASN A 2 2.182 -1.319 -5.219 1.00 42.42 O ATOM 12 CB ASN A 2 0.835 0.932 -3.595 1.00 55.22 C ATOM 13 CG ASN A 2 0.155 1.530 -2.378 1.00 61.03 C ATOM 14 OD1 ASN A 2 0.721 1.281 -1.203 1.00 71.21 O flip ATOM 15 ND2 ASN A 2 -0.866 2.208 -2.494 1.00 33.20 N flip ATOM 0 H ASN A 2 1.444 -1.025 -2.166 1.00 11.33 H new ATOM 0 HA ASN A 2 -0.719 -0.496 -4.004 1.00 4.14 H new ATOM 0 HB2 ASN A 2 1.914 0.931 -3.441 1.00 55.22 H new ATOM 0 HB3 ASN A 2 0.637 1.560 -4.464 1.00 55.22 H new ATOM 0 HD21 ASN A 2 -1.266 2.373 -3.418 1.00 33.20 H new ATOM 0 HD22 ASN A 2 -1.312 2.604 -1.667 1.00 33.20 H new ATOM 22 N ALA A 3 0.191 -1.064 -6.235 1.00 42.41 N ATOM 23 CA ALA A 3 0.670 -1.525 -7.532 1.00 44.31 C ATOM 24 C ALA A 3 1.546 -0.470 -8.200 1.00 60.14 C ATOM 25 O ALA A 3 2.440 -0.796 -8.981 1.00 0.12 O ATOM 26 CB ALA A 3 -0.503 -1.886 -8.431 1.00 12.44 C ATOM 0 H ALA A 3 -0.795 -0.804 -6.218 1.00 42.41 H new ATOM 0 HA ALA A 3 1.277 -2.416 -7.371 1.00 44.31 H new ATOM 0 HB1 ALA A 3 -0.130 -2.229 -9.396 1.00 12.44 H new ATOM 0 HB2 ALA A 3 -1.087 -2.680 -7.965 1.00 12.44 H new ATOM 0 HB3 ALA A 3 -1.133 -1.009 -8.576 1.00 12.44 H new ATOM 32 N ALA A 4 1.282 0.795 -7.890 1.00 23.25 N ATOM 33 CA ALA A 4 2.047 1.897 -8.459 1.00 64.13 C ATOM 34 C ALA A 4 3.488 1.882 -7.958 1.00 54.13 C ATOM 35 O ALA A 4 4.424 2.123 -8.721 1.00 73.02 O ATOM 36 CB ALA A 4 1.385 3.226 -8.128 1.00 70.01 C ATOM 0 H ALA A 4 0.544 1.082 -7.247 1.00 23.25 H new ATOM 0 HA ALA A 4 2.065 1.773 -9.542 1.00 64.13 H new ATOM 0 HB1 ALA A 4 1.967 4.040 -8.559 1.00 70.01 H new ATOM 0 HB2 ALA A 4 0.376 3.243 -8.541 1.00 70.01 H new ATOM 0 HB3 ALA A 4 1.336 3.349 -7.046 1.00 70.01 H new ATOM 42 N CYS A 5 3.659 1.599 -6.671 1.00 74.34 N ATOM 43 CA CYS A 5 4.985 1.554 -6.067 1.00 73.34 C ATOM 44 C CYS A 5 5.842 0.471 -6.717 1.00 50.44 C ATOM 45 O CYS A 5 7.061 0.610 -6.824 1.00 34.22 O ATOM 46 CB CYS A 5 4.874 1.297 -4.563 1.00 44.31 C ATOM 47 SG CYS A 5 6.186 2.088 -3.576 1.00 55.10 S ATOM 0 H CYS A 5 2.895 1.397 -6.026 1.00 74.34 H new ATOM 0 HA CYS A 5 5.465 2.519 -6.230 1.00 73.34 H new ATOM 0 HB2 CYS A 5 3.905 1.655 -4.214 1.00 44.31 H new ATOM 0 HB3 CYS A 5 4.899 0.222 -4.386 1.00 44.31 H new ATOM 52 N VAL A 6 5.196 -0.606 -7.151 1.00 60.41 N ATOM 53 CA VAL A 6 5.898 -1.712 -7.792 1.00 71.00 C ATOM 54 C VAL A 6 6.724 -1.225 -8.977 1.00 73.35 C ATOM 55 O VAL A 6 7.893 -1.584 -9.121 1.00 40.41 O ATOM 56 CB VAL A 6 4.916 -2.796 -8.275 1.00 13.30 C ATOM 57 CG1 VAL A 6 5.664 -3.926 -8.964 1.00 24.41 C ATOM 58 CG2 VAL A 6 4.090 -3.323 -7.111 1.00 64.10 C ATOM 0 H VAL A 6 4.188 -0.737 -7.071 1.00 60.41 H new ATOM 0 HA VAL A 6 6.562 -2.142 -7.042 1.00 71.00 H new ATOM 0 HB VAL A 6 4.236 -2.349 -9.000 1.00 13.30 H new ATOM 0 HG11 VAL A 6 4.953 -4.682 -9.298 1.00 24.41 H new ATOM 0 HG12 VAL A 6 6.206 -3.532 -9.824 1.00 24.41 H new ATOM 0 HG13 VAL A 6 6.369 -4.375 -8.265 1.00 24.41 H new ATOM 0 HG21 VAL A 6 3.402 -4.088 -7.470 1.00 64.10 H new ATOM 0 HG22 VAL A 6 4.752 -3.755 -6.361 1.00 64.10 H new ATOM 0 HG23 VAL A 6 3.523 -2.505 -6.667 1.00 64.10 H new ATOM 68 N ILE A 7 6.108 -0.407 -9.824 1.00 40.10 N ATOM 69 CA ILE A 7 6.787 0.130 -10.997 1.00 1.55 C ATOM 70 C ILE A 7 7.969 1.006 -10.594 1.00 52.22 C ATOM 71 O ILE A 7 8.912 1.186 -11.363 1.00 50.14 O ATOM 72 CB ILE A 7 5.827 0.955 -11.874 1.00 61.15 C ATOM 73 CG1 ILE A 7 4.645 0.093 -12.324 1.00 1.43 C ATOM 74 CG2 ILE A 7 6.565 1.521 -13.079 1.00 32.04 C ATOM 75 CD1 ILE A 7 5.055 -1.134 -13.107 1.00 41.33 C ATOM 0 H ILE A 7 5.140 -0.102 -9.720 1.00 40.10 H new ATOM 0 HA ILE A 7 7.148 -0.723 -11.571 1.00 1.55 H new ATOM 0 HB ILE A 7 5.443 1.787 -11.284 1.00 61.15 H new ATOM 0 HG12 ILE A 7 4.078 -0.219 -11.447 1.00 1.43 H new ATOM 0 HG13 ILE A 7 3.977 0.698 -12.937 1.00 1.43 H new ATOM 0 HG21 ILE A 7 5.873 2.102 -13.689 1.00 32.04 H new ATOM 0 HG22 ILE A 7 7.377 2.164 -12.739 1.00 32.04 H new ATOM 0 HG23 ILE A 7 6.974 0.703 -13.672 1.00 32.04 H new ATOM 0 HD11 ILE A 7 4.166 -1.697 -13.393 1.00 41.33 H new ATOM 0 HD12 ILE A 7 5.596 -0.830 -14.003 1.00 41.33 H new ATOM 0 HD13 ILE A 7 5.699 -1.761 -12.490 1.00 41.33 H new ATOM 87 N GLY A 8 7.911 1.548 -9.381 1.00 42.13 N ATOM 88 CA GLY A 8 8.984 2.397 -8.897 1.00 14.25 C ATOM 89 C GLY A 8 10.077 1.611 -8.201 1.00 71.53 C ATOM 90 O GLY A 8 11.196 2.098 -8.040 1.00 63.34 O ATOM 0 H GLY A 8 7.141 1.414 -8.726 1.00 42.13 H new ATOM 0 HA2 GLY A 8 9.413 2.947 -9.734 1.00 14.25 H new ATOM 0 HA3 GLY A 8 8.576 3.135 -8.207 1.00 14.25 H new ATOM 94 N CYS A 9 9.753 0.390 -7.786 1.00 41.51 N ATOM 95 CA CYS A 9 10.715 -0.465 -7.102 1.00 72.40 C ATOM 96 C CYS A 9 11.187 -1.592 -8.016 1.00 61.14 C ATOM 97 O CYS A 9 11.619 -2.646 -7.548 1.00 3.43 O ATOM 98 CB CYS A 9 10.095 -1.051 -5.832 1.00 0.44 C ATOM 99 SG CYS A 9 10.256 0.018 -4.365 1.00 40.32 S ATOM 0 H CYS A 9 8.831 -0.029 -7.912 1.00 41.51 H new ATOM 0 HA CYS A 9 11.577 0.145 -6.830 1.00 72.40 H new ATOM 0 HB2 CYS A 9 9.038 -1.245 -6.013 1.00 0.44 H new ATOM 0 HB3 CYS A 9 10.564 -2.012 -5.621 1.00 0.44 H new ATOM 104 N ILE A 10 11.101 -1.362 -9.322 1.00 44.02 N ATOM 105 CA ILE A 10 11.521 -2.356 -10.302 1.00 30.52 C ATOM 106 C ILE A 10 13.025 -2.599 -10.230 1.00 13.15 C ATOM 107 O ILE A 10 13.478 -3.741 -10.165 1.00 53.13 O ATOM 108 CB ILE A 10 11.150 -1.928 -11.734 1.00 13.23 C ATOM 109 CG1 ILE A 10 9.639 -1.714 -11.850 1.00 1.52 C ATOM 110 CG2 ILE A 10 11.621 -2.969 -12.737 1.00 60.44 C ATOM 111 CD1 ILE A 10 9.215 -1.098 -13.165 1.00 64.31 C ATOM 0 H ILE A 10 10.744 -0.496 -9.726 1.00 44.02 H new ATOM 0 HA ILE A 10 10.994 -3.279 -10.059 1.00 30.52 H new ATOM 0 HB ILE A 10 11.650 -0.985 -11.957 1.00 13.23 H new ATOM 0 HG12 ILE A 10 9.134 -2.672 -11.727 1.00 1.52 H new ATOM 0 HG13 ILE A 10 9.307 -1.072 -11.034 1.00 1.52 H new ATOM 0 HG21 ILE A 10 11.351 -2.652 -13.744 1.00 60.44 H new ATOM 0 HG22 ILE A 10 12.703 -3.077 -12.668 1.00 60.44 H new ATOM 0 HG23 ILE A 10 11.146 -3.926 -12.519 1.00 60.44 H new ATOM 0 HD11 ILE A 10 8.132 -0.975 -13.177 1.00 64.31 H new ATOM 0 HD12 ILE A 10 9.692 -0.125 -13.281 1.00 64.31 H new ATOM 0 HD13 ILE A 10 9.516 -1.749 -13.986 1.00 64.31 H new ATOM 123 N GLY A 11 13.795 -1.515 -10.239 1.00 13.12 N ATOM 124 CA GLY A 11 15.240 -1.631 -10.172 1.00 52.20 C ATOM 125 C GLY A 11 15.895 -0.392 -9.595 1.00 12.25 C ATOM 126 O GLY A 11 17.004 -0.029 -9.985 1.00 2.41 O ATOM 0 H GLY A 11 13.444 -0.559 -10.291 1.00 13.12 H new ATOM 0 HA2 GLY A 11 15.504 -2.495 -9.562 1.00 52.20 H new ATOM 0 HA3 GLY A 11 15.633 -1.814 -11.172 1.00 52.20 H new ATOM 130 N SER A 12 15.206 0.260 -8.663 1.00 3.01 N ATOM 131 CA SER A 12 15.726 1.469 -8.034 1.00 54.04 C ATOM 132 C SER A 12 16.836 1.132 -7.043 1.00 52.35 C ATOM 133 O SER A 12 17.708 1.956 -6.767 1.00 2.22 O ATOM 134 CB SER A 12 14.601 2.222 -7.321 1.00 71.11 C ATOM 135 OG SER A 12 14.140 1.500 -6.192 1.00 41.10 O ATOM 0 H SER A 12 14.287 -0.029 -8.327 1.00 3.01 H new ATOM 0 HA SER A 12 16.142 2.105 -8.815 1.00 54.04 H new ATOM 0 HB2 SER A 12 14.957 3.204 -7.008 1.00 71.11 H new ATOM 0 HB3 SER A 12 13.775 2.388 -8.013 1.00 71.11 H new ATOM 0 HG SER A 12 13.423 2.003 -5.753 1.00 41.10 H new ATOM 141 N CYS A 13 16.796 -0.085 -6.512 1.00 4.23 N ATOM 142 CA CYS A 13 17.797 -0.533 -5.551 1.00 42.10 C ATOM 143 C CYS A 13 19.166 -0.664 -6.213 1.00 1.44 C ATOM 144 O CYS A 13 20.132 -0.023 -5.798 1.00 51.41 O ATOM 145 CB CYS A 13 17.384 -1.873 -4.940 1.00 72.30 C ATOM 146 SG CYS A 13 15.663 -1.919 -4.344 1.00 30.51 S ATOM 0 H CYS A 13 16.081 -0.779 -6.731 1.00 4.23 H new ATOM 0 HA CYS A 13 17.865 0.214 -4.760 1.00 42.10 H new ATOM 0 HB2 CYS A 13 17.521 -2.657 -5.685 1.00 72.30 H new ATOM 0 HB3 CYS A 13 18.051 -2.103 -4.109 1.00 72.30 H new ATOM 151 N VAL A 14 19.241 -1.499 -7.244 1.00 43.53 N ATOM 152 CA VAL A 14 20.491 -1.713 -7.965 1.00 14.12 C ATOM 153 C VAL A 14 21.094 -0.390 -8.424 1.00 21.41 C ATOM 154 O VAL A 14 22.310 -0.202 -8.378 1.00 22.41 O ATOM 155 CB VAL A 14 20.283 -2.623 -9.190 1.00 52.42 C ATOM 156 CG1 VAL A 14 19.205 -2.054 -10.101 1.00 21.22 C ATOM 157 CG2 VAL A 14 21.590 -2.804 -9.946 1.00 42.04 C ATOM 0 H VAL A 14 18.452 -2.038 -7.599 1.00 43.53 H new ATOM 0 HA VAL A 14 21.177 -2.200 -7.272 1.00 14.12 H new ATOM 0 HB VAL A 14 19.952 -3.602 -8.842 1.00 52.42 H new ATOM 0 HG11 VAL A 14 19.072 -2.710 -10.961 1.00 21.22 H new ATOM 0 HG12 VAL A 14 18.266 -1.980 -9.552 1.00 21.22 H new ATOM 0 HG13 VAL A 14 19.504 -1.063 -10.443 1.00 21.22 H new ATOM 0 HG21 VAL A 14 21.425 -3.450 -10.809 1.00 42.04 H new ATOM 0 HG22 VAL A 14 21.953 -1.833 -10.284 1.00 42.04 H new ATOM 0 HG23 VAL A 14 22.331 -3.259 -9.288 1.00 42.04 H new ATOM 167 N ILE A 15 20.237 0.523 -8.866 1.00 15.22 N ATOM 168 CA ILE A 15 20.685 1.829 -9.332 1.00 3.41 C ATOM 169 C ILE A 15 21.224 2.669 -8.179 1.00 14.34 C ATOM 170 O ILE A 15 22.108 3.504 -8.365 1.00 45.45 O ATOM 171 CB ILE A 15 19.548 2.601 -10.027 1.00 34.35 C ATOM 172 CG1 ILE A 15 19.009 1.799 -11.214 1.00 3.24 C ATOM 173 CG2 ILE A 15 20.035 3.968 -10.481 1.00 43.13 C ATOM 174 CD1 ILE A 15 17.638 2.244 -11.671 1.00 13.12 C ATOM 0 H ILE A 15 19.228 0.382 -8.911 1.00 15.22 H new ATOM 0 HA ILE A 15 21.483 1.649 -10.052 1.00 3.41 H new ATOM 0 HB ILE A 15 18.738 2.746 -9.313 1.00 34.35 H new ATOM 0 HG12 ILE A 15 19.707 1.885 -12.047 1.00 3.24 H new ATOM 0 HG13 ILE A 15 18.968 0.745 -10.941 1.00 3.24 H new ATOM 0 HG21 ILE A 15 19.220 4.501 -10.970 1.00 43.13 H new ATOM 0 HG22 ILE A 15 20.374 4.539 -9.617 1.00 43.13 H new ATOM 0 HG23 ILE A 15 20.861 3.846 -11.182 1.00 43.13 H new ATOM 0 HD11 ILE A 15 17.319 1.632 -12.515 1.00 13.12 H new ATOM 0 HD12 ILE A 15 16.927 2.131 -10.852 1.00 13.12 H new ATOM 0 HD13 ILE A 15 17.678 3.290 -11.976 1.00 13.12 H new ATOM 186 N SER A 16 20.685 2.441 -6.985 1.00 75.13 N ATOM 187 CA SER A 16 21.109 3.178 -5.801 1.00 21.01 C ATOM 188 C SER A 16 22.166 2.397 -5.025 1.00 52.41 C ATOM 189 O SER A 16 22.343 2.599 -3.824 1.00 65.43 O ATOM 190 CB SER A 16 19.909 3.469 -4.898 1.00 51.31 C ATOM 191 OG SER A 16 19.202 4.614 -5.343 1.00 74.34 O ATOM 0 H SER A 16 19.954 1.751 -6.813 1.00 75.13 H new ATOM 0 HA SER A 16 21.546 4.122 -6.128 1.00 21.01 H new ATOM 0 HB2 SER A 16 19.241 2.607 -4.886 1.00 51.31 H new ATOM 0 HB3 SER A 16 20.249 3.623 -3.874 1.00 51.31 H new ATOM 0 HG SER A 16 18.439 4.778 -4.751 1.00 74.34 H new ATOM 197 N GLU A 17 22.864 1.506 -5.722 1.00 21.14 N ATOM 198 CA GLU A 17 23.903 0.694 -5.098 1.00 53.22 C ATOM 199 C GLU A 17 23.384 0.031 -3.825 1.00 42.13 C ATOM 200 O GLU A 17 24.124 -0.146 -2.859 1.00 4.12 O ATOM 201 CB GLU A 17 25.128 1.553 -4.776 1.00 73.24 C ATOM 202 CG GLU A 17 25.856 2.060 -6.010 1.00 10.45 C ATOM 203 CD GLU A 17 25.233 3.321 -6.577 1.00 70.25 C ATOM 204 OE1 GLU A 17 24.780 4.170 -5.782 1.00 33.21 O ATOM 205 OE2 GLU A 17 25.199 3.458 -7.818 1.00 62.14 O ATOM 0 H GLU A 17 22.729 1.328 -6.717 1.00 21.14 H new ATOM 0 HA GLU A 17 24.191 -0.087 -5.802 1.00 53.22 H new ATOM 0 HB2 GLU A 17 24.815 2.405 -4.173 1.00 73.24 H new ATOM 0 HB3 GLU A 17 25.821 0.970 -4.169 1.00 73.24 H new ATOM 0 HG2 GLU A 17 26.898 2.256 -5.758 1.00 10.45 H new ATOM 0 HG3 GLU A 17 25.853 1.283 -6.774 1.00 10.45 H new ATOM 212 N GLY A 18 22.105 -0.333 -3.833 1.00 64.23 N ATOM 213 CA GLY A 18 21.509 -0.972 -2.675 1.00 13.22 C ATOM 214 C GLY A 18 21.693 -2.476 -2.683 1.00 21.32 C ATOM 215 O GLY A 18 22.141 -3.048 -3.677 1.00 43.12 O ATOM 0 H GLY A 18 21.472 -0.197 -4.621 1.00 64.23 H new ATOM 0 HA2 GLY A 18 21.952 -0.560 -1.768 1.00 13.22 H new ATOM 0 HA3 GLY A 18 20.445 -0.740 -2.644 1.00 13.22 H new ATOM 219 N ILE A 19 21.349 -3.119 -1.572 1.00 54.11 N ATOM 220 CA ILE A 19 21.479 -4.566 -1.456 1.00 4.05 C ATOM 221 C ILE A 19 20.427 -5.282 -2.295 1.00 31.43 C ATOM 222 O ILE A 19 20.752 -6.129 -3.126 1.00 75.20 O ATOM 223 CB ILE A 19 21.353 -5.027 0.009 1.00 51.53 C ATOM 224 CG1 ILE A 19 22.265 -4.191 0.910 1.00 72.05 C ATOM 225 CG2 ILE A 19 21.690 -6.505 0.130 1.00 61.12 C ATOM 226 CD1 ILE A 19 23.735 -4.336 0.583 1.00 75.14 C ATOM 0 H ILE A 19 20.978 -2.661 -0.740 1.00 54.11 H new ATOM 0 HA ILE A 19 22.471 -4.824 -1.826 1.00 4.05 H new ATOM 0 HB ILE A 19 20.322 -4.882 0.333 1.00 51.53 H new ATOM 0 HG12 ILE A 19 21.984 -3.141 0.824 1.00 72.05 H new ATOM 0 HG13 ILE A 19 22.102 -4.481 1.948 1.00 72.05 H new ATOM 0 HG21 ILE A 19 21.596 -6.816 1.171 1.00 61.12 H new ATOM 0 HG22 ILE A 19 21.003 -7.086 -0.485 1.00 61.12 H new ATOM 0 HG23 ILE A 19 22.712 -6.674 -0.209 1.00 61.12 H new ATOM 0 HD11 ILE A 19 24.321 -3.716 1.261 1.00 75.14 H new ATOM 0 HD12 ILE A 19 24.032 -5.379 0.697 1.00 75.14 H new ATOM 0 HD13 ILE A 19 23.912 -4.018 -0.444 1.00 75.14 H new ATOM 238 N GLY A 20 19.163 -4.935 -2.072 1.00 12.11 N ATOM 239 CA GLY A 20 18.081 -5.553 -2.816 1.00 63.05 C ATOM 240 C GLY A 20 16.870 -4.649 -2.938 1.00 24.42 C ATOM 241 O GLY A 20 16.509 -3.953 -1.989 1.00 65.10 O ATOM 0 H GLY A 20 18.869 -4.237 -1.389 1.00 12.11 H new ATOM 0 HA2 GLY A 20 18.434 -5.818 -3.812 1.00 63.05 H new ATOM 0 HA3 GLY A 20 17.790 -6.481 -2.324 1.00 63.05 H new ATOM 245 N SER A 21 16.242 -4.659 -4.109 1.00 40.40 N ATOM 246 CA SER A 21 15.068 -3.829 -4.353 1.00 33.20 C ATOM 247 C SER A 21 13.981 -4.109 -3.320 1.00 34.32 C ATOM 248 O SER A 21 13.144 -3.252 -3.033 1.00 42.30 O ATOM 249 CB SER A 21 14.525 -4.078 -5.761 1.00 71.35 C ATOM 250 OG SER A 21 14.051 -5.407 -5.898 1.00 10.22 O ATOM 0 H SER A 21 16.526 -5.232 -4.903 1.00 40.40 H new ATOM 0 HA SER A 21 15.368 -2.785 -4.266 1.00 33.20 H new ATOM 0 HB2 SER A 21 13.717 -3.377 -5.972 1.00 71.35 H new ATOM 0 HB3 SER A 21 15.309 -3.891 -6.495 1.00 71.35 H new ATOM 0 HG SER A 21 13.708 -5.540 -6.806 1.00 10.22 H new ATOM 255 N LEU A 22 13.999 -5.316 -2.764 1.00 13.32 N ATOM 256 CA LEU A 22 13.015 -5.711 -1.762 1.00 21.13 C ATOM 257 C LEU A 22 12.984 -4.715 -0.607 1.00 30.44 C ATOM 258 O LEU A 22 11.916 -4.354 -0.114 1.00 14.45 O ATOM 259 CB LEU A 22 13.330 -7.112 -1.234 1.00 42.12 C ATOM 260 CG LEU A 22 13.172 -8.257 -2.235 1.00 32.32 C ATOM 261 CD1 LEU A 22 13.872 -9.509 -1.729 1.00 13.14 C ATOM 262 CD2 LEU A 22 11.699 -8.537 -2.497 1.00 1.40 C ATOM 0 H LEU A 22 14.684 -6.037 -2.990 1.00 13.32 H new ATOM 0 HA LEU A 22 12.034 -5.720 -2.236 1.00 21.13 H new ATOM 0 HB2 LEU A 22 14.356 -7.117 -0.865 1.00 42.12 H new ATOM 0 HB3 LEU A 22 12.683 -7.311 -0.380 1.00 42.12 H new ATOM 0 HG LEU A 22 13.638 -7.959 -3.174 1.00 32.32 H new ATOM 0 HD11 LEU A 22 13.749 -10.313 -2.454 1.00 13.14 H new ATOM 0 HD12 LEU A 22 14.934 -9.303 -1.593 1.00 13.14 H new ATOM 0 HD13 LEU A 22 13.436 -9.810 -0.776 1.00 13.14 H new ATOM 0 HD21 LEU A 22 11.606 -9.355 -3.212 1.00 1.40 H new ATOM 0 HD22 LEU A 22 11.209 -8.814 -1.563 1.00 1.40 H new ATOM 0 HD23 LEU A 22 11.226 -7.644 -2.904 1.00 1.40 H new ATOM 274 N VAL A 23 14.163 -4.274 -0.181 1.00 23.14 N ATOM 275 CA VAL A 23 14.271 -3.317 0.914 1.00 24.32 C ATOM 276 C VAL A 23 14.257 -1.884 0.395 1.00 41.01 C ATOM 277 O VAL A 23 14.575 -0.945 1.124 1.00 63.33 O ATOM 278 CB VAL A 23 15.557 -3.543 1.732 1.00 43.34 C ATOM 279 CG1 VAL A 23 15.530 -4.907 2.404 1.00 5.32 C ATOM 280 CG2 VAL A 23 16.784 -3.401 0.844 1.00 43.14 C ATOM 0 H VAL A 23 15.057 -4.564 -0.577 1.00 23.14 H new ATOM 0 HA VAL A 23 13.407 -3.475 1.559 1.00 24.32 H new ATOM 0 HB VAL A 23 15.610 -2.782 2.511 1.00 43.34 H new ATOM 0 HG11 VAL A 23 16.446 -5.049 2.977 1.00 5.32 H new ATOM 0 HG12 VAL A 23 14.671 -4.966 3.073 1.00 5.32 H new ATOM 0 HG13 VAL A 23 15.453 -5.685 1.645 1.00 5.32 H new ATOM 0 HG21 VAL A 23 17.684 -3.564 1.438 1.00 43.14 H new ATOM 0 HG22 VAL A 23 16.740 -4.138 0.042 1.00 43.14 H new ATOM 0 HG23 VAL A 23 16.809 -2.399 0.415 1.00 43.14 H new ATOM 290 N GLY A 24 13.885 -1.723 -0.871 1.00 53.43 N ATOM 291 CA GLY A 24 13.835 -0.400 -1.467 1.00 61.32 C ATOM 292 C GLY A 24 12.440 -0.023 -1.925 1.00 44.41 C ATOM 293 O GLY A 24 12.147 1.153 -2.143 1.00 14.43 O ATOM 0 H GLY A 24 13.617 -2.484 -1.495 1.00 53.43 H new ATOM 0 HA2 GLY A 24 14.187 0.335 -0.743 1.00 61.32 H new ATOM 0 HA3 GLY A 24 14.516 -0.362 -2.317 1.00 61.32 H new ATOM 297 N THR A 25 11.577 -1.023 -2.074 1.00 51.50 N ATOM 298 CA THR A 25 10.206 -0.790 -2.512 1.00 4.01 C ATOM 299 C THR A 25 9.488 0.179 -1.580 1.00 22.14 C ATOM 300 O THR A 25 8.514 0.823 -1.969 1.00 25.11 O ATOM 301 CB THR A 25 9.408 -2.105 -2.581 1.00 32.41 C ATOM 302 OG1 THR A 25 9.090 -2.556 -1.259 1.00 42.52 O ATOM 303 CG2 THR A 25 10.198 -3.180 -3.312 1.00 72.30 C ATOM 0 H THR A 25 11.803 -2.002 -1.898 1.00 51.50 H new ATOM 0 HA THR A 25 10.262 -0.355 -3.510 1.00 4.01 H new ATOM 0 HB THR A 25 8.486 -1.916 -3.131 1.00 32.41 H new ATOM 0 HG1 THR A 25 8.581 -3.392 -1.312 1.00 42.52 H new ATOM 0 HG21 THR A 25 9.614 -4.100 -3.348 1.00 72.30 H new ATOM 0 HG22 THR A 25 10.413 -2.847 -4.327 1.00 72.30 H new ATOM 0 HG23 THR A 25 11.134 -3.365 -2.785 1.00 72.30 H new ATOM 310 N ALA A 26 9.975 0.278 -0.347 1.00 65.12 N ATOM 311 CA ALA A 26 9.381 1.171 0.640 1.00 62.12 C ATOM 312 C ALA A 26 9.317 2.602 0.117 1.00 30.01 C ATOM 313 O ALA A 26 8.473 3.391 0.541 1.00 13.24 O ATOM 314 CB ALA A 26 10.167 1.117 1.941 1.00 5.13 C ATOM 0 H ALA A 26 10.780 -0.250 -0.008 1.00 65.12 H new ATOM 0 HA ALA A 26 8.361 0.836 0.830 1.00 62.12 H new ATOM 0 HB1 ALA A 26 9.712 1.789 2.669 1.00 5.13 H new ATOM 0 HB2 ALA A 26 10.156 0.099 2.330 1.00 5.13 H new ATOM 0 HB3 ALA A 26 11.196 1.424 1.757 1.00 5.13 H new ATOM 320 N PHE A 27 10.215 2.931 -0.806 1.00 32.31 N ATOM 321 CA PHE A 27 10.261 4.268 -1.385 1.00 50.04 C ATOM 322 C PHE A 27 8.909 4.649 -1.982 1.00 43.20 C ATOM 323 O PHE A 27 8.462 5.790 -1.858 1.00 34.21 O ATOM 324 CB PHE A 27 11.346 4.343 -2.462 1.00 13.31 C ATOM 325 CG PHE A 27 11.916 5.721 -2.643 1.00 71.01 C ATOM 326 CD1 PHE A 27 12.516 6.381 -1.583 1.00 42.53 C ATOM 327 CD2 PHE A 27 11.852 6.355 -3.873 1.00 41.23 C ATOM 328 CE1 PHE A 27 13.041 7.650 -1.747 1.00 71.53 C ATOM 329 CE2 PHE A 27 12.375 7.623 -4.043 1.00 45.24 C ATOM 330 CZ PHE A 27 12.972 8.271 -2.979 1.00 74.31 C ATOM 0 H PHE A 27 10.920 2.290 -1.169 1.00 32.31 H new ATOM 0 HA PHE A 27 10.499 4.974 -0.589 1.00 50.04 H new ATOM 0 HB2 PHE A 27 12.152 3.656 -2.203 1.00 13.31 H new ATOM 0 HB3 PHE A 27 10.930 4.003 -3.410 1.00 13.31 H new ATOM 0 HD1 PHE A 27 12.574 5.899 -0.618 1.00 42.53 H new ATOM 0 HD2 PHE A 27 11.388 5.853 -4.709 1.00 41.23 H new ATOM 0 HE1 PHE A 27 13.505 8.155 -0.912 1.00 71.53 H new ATOM 0 HE2 PHE A 27 12.317 8.107 -5.007 1.00 45.24 H new ATOM 0 HZ PHE A 27 13.384 9.261 -3.110 1.00 74.31 H new HETATM 340 N DTH A 28 8.263 3.686 -2.631 1.00 72.14 N HETATM 341 CA DTH A 28 6.963 3.919 -3.247 1.00 75.22 C HETATM 342 CB DTH A 28 7.023 5.070 -4.269 1.00 12.24 C HETATM 343 CG2 DTH A 28 5.832 5.018 -5.214 1.00 64.42 C HETATM 344 OG1 DTH A 28 8.239 4.995 -5.020 1.00 43.13 O HETATM 345 C DTH A 28 5.906 4.242 -2.196 1.00 64.44 C HETATM 346 O DTH A 28 4.825 4.736 -2.519 1.00 62.43 O HETATM 0 HG23 DTH A 28 5.836 4.070 -5.753 1.00 64.42 H new HETATM 0 HG22 DTH A 28 4.909 5.106 -4.641 1.00 64.42 H new HETATM 0 HG21 DTH A 28 5.897 5.841 -5.926 1.00 64.42 H new HETATM 0 HG1 DTH A 28 8.269 5.729 -5.668 1.00 43.13 H new HETATM 0 HB DTH A 28 6.992 6.013 -3.723 1.00 12.24 H new ATOM 353 N LEU A 29 6.225 3.959 -0.938 1.00 41.30 N ATOM 354 CA LEU A 29 5.302 4.219 0.162 1.00 44.44 C ATOM 355 C LEU A 29 5.645 5.531 0.861 1.00 55.22 C ATOM 356 O LEU A 29 5.855 5.564 2.073 1.00 54.25 O ATOM 357 CB LEU A 29 5.339 3.067 1.167 1.00 2.54 C ATOM 358 CG LEU A 29 4.794 1.727 0.673 1.00 1.11 C ATOM 359 CD1 LEU A 29 5.038 0.638 1.706 1.00 31.01 C ATOM 360 CD2 LEU A 29 3.310 1.840 0.354 1.00 24.32 C ATOM 0 H LEU A 29 7.115 3.550 -0.654 1.00 41.30 H new ATOM 0 HA LEU A 29 4.296 4.301 -0.250 1.00 44.44 H new ATOM 0 HB2 LEU A 29 6.372 2.922 1.485 1.00 2.54 H new ATOM 0 HB3 LEU A 29 4.773 3.363 2.050 1.00 2.54 H new ATOM 0 HG LEU A 29 5.322 1.456 -0.241 1.00 1.11 H new ATOM 0 HD11 LEU A 29 4.643 -0.309 1.337 1.00 31.01 H new ATOM 0 HD12 LEU A 29 6.109 0.540 1.885 1.00 31.01 H new ATOM 0 HD13 LEU A 29 4.537 0.901 2.638 1.00 31.01 H new ATOM 0 HD21 LEU A 29 2.939 0.877 0.004 1.00 24.32 H new ATOM 0 HD22 LEU A 29 2.766 2.134 1.252 1.00 24.32 H new ATOM 0 HD23 LEU A 29 3.161 2.590 -0.422 1.00 24.32 H new ATOM 372 N GLY A 30 5.697 6.612 0.088 1.00 74.10 N ATOM 373 CA GLY A 30 6.011 7.912 0.651 1.00 63.01 C ATOM 374 C GLY A 30 7.403 7.963 1.250 1.00 72.10 C ATOM 375 O GLY A 30 8.354 7.437 0.672 1.00 1.41 O ATOM 0 H GLY A 30 5.527 6.610 -0.918 1.00 74.10 H new ATOM 0 HA2 GLY A 30 5.925 8.672 -0.126 1.00 63.01 H new ATOM 0 HA3 GLY A 30 5.279 8.158 1.420 1.00 63.01 H new TER 379 GLY A 30