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+ -113:sc= 0.0588 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0406 K(o=-0.041,f=-0.62) 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= -0.372 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 DTH OG1 : rot 21:sc= 0.811 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.033 -3.731 -1.512 1.00 35.24 N ATOM 2 CA GLY A 1 2.204 -2.404 -2.073 1.00 75.14 C ATOM 3 C GLY A 1 1.160 -2.081 -3.124 1.00 41.53 C ATOM 4 O GLY A 1 0.532 -2.979 -3.682 1.00 64.34 O ATOM 0 H1 GLY A 1 1.757 -3.652 -0.512 1.00 35.24 H new ATOM 0 H2 GLY A 1 1.291 -4.237 -2.037 1.00 35.24 H new ATOM 0 H3 GLY A 1 2.928 -4.256 -1.584 1.00 35.24 H new ATOM 0 HA2 GLY A 1 2.151 -1.665 -1.273 1.00 75.14 H new ATOM 0 HA3 GLY A 1 3.197 -2.325 -2.515 1.00 75.14 H new ATOM 8 N ASN A 2 0.973 -0.792 -3.394 1.00 23.45 N ATOM 9 CA ASN A 2 -0.003 -0.352 -4.383 1.00 75.31 C ATOM 10 C ASN A 2 0.541 -0.522 -5.798 1.00 63.10 C ATOM 11 O ASN A 2 1.750 -0.641 -5.999 1.00 15.32 O ATOM 12 CB ASN A 2 -0.381 1.111 -4.142 1.00 21.30 C ATOM 13 CG ASN A 2 -1.772 1.440 -4.648 1.00 60.12 C ATOM 14 OD1 ASN A 2 -2.716 0.676 -4.445 1.00 65.30 O ATOM 15 ND2 ASN A 2 -1.905 2.582 -5.312 1.00 1.41 N ATOM 0 H ASN A 2 1.485 -0.035 -2.941 1.00 23.45 H new ATOM 0 HA ASN A 2 -0.893 -0.972 -4.278 1.00 75.31 H new ATOM 0 HB2 ASN A 2 -0.325 1.327 -3.075 1.00 21.30 H new ATOM 0 HB3 ASN A 2 0.345 1.757 -4.636 1.00 21.30 H new ATOM 0 HD21 ASN A 2 -2.817 2.856 -5.677 1.00 1.41 H new ATOM 0 HD22 ASN A 2 -1.095 3.185 -5.457 1.00 1.41 H new ATOM 22 N ALA A 3 -0.359 -0.532 -6.776 1.00 31.05 N ATOM 23 CA ALA A 3 0.031 -0.684 -8.172 1.00 31.43 C ATOM 24 C ALA A 3 1.018 0.401 -8.588 1.00 13.23 C ATOM 25 O ALA A 3 1.868 0.183 -9.449 1.00 65.45 O ATOM 26 CB ALA A 3 -1.198 -0.656 -9.069 1.00 4.40 C ATOM 0 H ALA A 3 -1.364 -0.437 -6.627 1.00 31.05 H new ATOM 0 HA ALA A 3 0.526 -1.649 -8.283 1.00 31.43 H new ATOM 0 HB1 ALA A 3 -0.892 -0.771 -10.109 1.00 4.40 H new ATOM 0 HB2 ALA A 3 -1.867 -1.472 -8.795 1.00 4.40 H new ATOM 0 HB3 ALA A 3 -1.717 0.295 -8.946 1.00 4.40 H new ATOM 32 N ALA A 4 0.897 1.572 -7.970 1.00 63.12 N ATOM 33 CA ALA A 4 1.780 2.691 -8.276 1.00 12.01 C ATOM 34 C ALA A 4 3.202 2.414 -7.801 1.00 62.03 C ATOM 35 O ALA A 4 4.171 2.743 -8.486 1.00 63.33 O ATOM 36 CB ALA A 4 1.250 3.969 -7.643 1.00 53.21 C ATOM 0 H ALA A 4 0.197 1.770 -7.255 1.00 63.12 H new ATOM 0 HA ALA A 4 1.805 2.817 -9.358 1.00 12.01 H new ATOM 0 HB1 ALA A 4 1.919 4.797 -7.879 1.00 53.21 H new ATOM 0 HB2 ALA A 4 0.255 4.183 -8.034 1.00 53.21 H new ATOM 0 HB3 ALA A 4 1.196 3.844 -6.562 1.00 53.21 H new ATOM 42 N CYS A 5 3.321 1.808 -6.625 1.00 10.24 N ATOM 43 CA CYS A 5 4.625 1.488 -6.057 1.00 61.31 C ATOM 44 C CYS A 5 5.386 0.517 -6.956 1.00 34.33 C ATOM 45 O CYS A 5 6.600 0.630 -7.123 1.00 30.20 O ATOM 46 CB CYS A 5 4.463 0.886 -4.660 1.00 14.12 C ATOM 47 SG CYS A 5 5.858 1.224 -3.538 1.00 73.31 S ATOM 0 H CYS A 5 2.529 1.528 -6.046 1.00 10.24 H new ATOM 0 HA CYS A 5 5.198 2.412 -5.982 1.00 61.31 H new ATOM 0 HB2 CYS A 5 3.548 1.275 -4.212 1.00 14.12 H new ATOM 0 HB3 CYS A 5 4.339 -0.193 -4.753 1.00 14.12 H new ATOM 52 N VAL A 6 4.662 -0.438 -7.532 1.00 40.12 N ATOM 53 CA VAL A 6 5.267 -1.428 -8.415 1.00 21.12 C ATOM 54 C VAL A 6 6.038 -0.758 -9.547 1.00 15.44 C ATOM 55 O VAL A 6 7.137 -1.185 -9.901 1.00 11.32 O ATOM 56 CB VAL A 6 4.205 -2.367 -9.017 1.00 52.21 C ATOM 57 CG1 VAL A 6 4.862 -3.434 -9.879 1.00 50.11 C ATOM 58 CG2 VAL A 6 3.368 -3.000 -7.916 1.00 10.01 C ATOM 0 H VAL A 6 3.656 -0.547 -7.403 1.00 40.12 H new ATOM 0 HA VAL A 6 5.957 -2.014 -7.807 1.00 21.12 H new ATOM 0 HB VAL A 6 3.543 -1.778 -9.652 1.00 52.21 H new ATOM 0 HG11 VAL A 6 4.096 -4.088 -10.296 1.00 50.11 H new ATOM 0 HG12 VAL A 6 5.413 -2.958 -10.690 1.00 50.11 H new ATOM 0 HG13 VAL A 6 5.549 -4.022 -9.270 1.00 50.11 H new ATOM 0 HG21 VAL A 6 2.623 -3.660 -8.360 1.00 10.01 H new ATOM 0 HG22 VAL A 6 4.014 -3.575 -7.253 1.00 10.01 H new ATOM 0 HG23 VAL A 6 2.866 -2.218 -7.345 1.00 10.01 H new ATOM 68 N ILE A 7 5.454 0.295 -10.110 1.00 72.41 N ATOM 69 CA ILE A 7 6.086 1.025 -11.201 1.00 44.31 C ATOM 70 C ILE A 7 7.399 1.657 -10.751 1.00 2.30 C ATOM 71 O ILE A 7 8.289 1.911 -11.562 1.00 73.43 O ATOM 72 CB ILE A 7 5.162 2.127 -11.752 1.00 34.03 C ATOM 73 CG1 ILE A 7 3.846 1.520 -12.244 1.00 62.00 C ATOM 74 CG2 ILE A 7 5.853 2.887 -12.873 1.00 41.35 C ATOM 75 CD1 ILE A 7 2.730 2.531 -12.387 1.00 3.11 C ATOM 0 H ILE A 7 4.545 0.661 -9.828 1.00 72.41 H new ATOM 0 HA ILE A 7 6.285 0.301 -11.991 1.00 44.31 H new ATOM 0 HB ILE A 7 4.939 2.829 -10.948 1.00 34.03 H new ATOM 0 HG12 ILE A 7 4.015 1.039 -13.207 1.00 62.00 H new ATOM 0 HG13 ILE A 7 3.533 0.741 -11.549 1.00 62.00 H new ATOM 0 HG21 ILE A 7 5.187 3.662 -13.252 1.00 41.35 H new ATOM 0 HG22 ILE A 7 6.765 3.347 -12.493 1.00 41.35 H new ATOM 0 HG23 ILE A 7 6.103 2.198 -13.680 1.00 41.35 H new ATOM 0 HD11 ILE A 7 1.828 2.030 -12.739 1.00 3.11 H new ATOM 0 HD12 ILE A 7 2.533 2.995 -11.420 1.00 3.11 H new ATOM 0 HD13 ILE A 7 3.023 3.298 -13.104 1.00 3.11 H new ATOM 87 N GLY A 8 7.514 1.908 -9.450 1.00 52.22 N ATOM 88 CA GLY A 8 8.722 2.507 -8.914 1.00 20.22 C ATOM 89 C GLY A 8 9.736 1.470 -8.472 1.00 13.23 C ATOM 90 O GLY A 8 10.922 1.770 -8.334 1.00 0.23 O ATOM 0 H GLY A 8 6.792 1.707 -8.758 1.00 52.22 H new ATOM 0 HA2 GLY A 8 9.171 3.151 -9.670 1.00 20.22 H new ATOM 0 HA3 GLY A 8 8.464 3.143 -8.067 1.00 20.22 H new ATOM 94 N CYS A 9 9.269 0.247 -8.247 1.00 72.41 N ATOM 95 CA CYS A 9 10.142 -0.838 -7.816 1.00 31.44 C ATOM 96 C CYS A 9 10.441 -1.788 -8.972 1.00 23.11 C ATOM 97 O CYS A 9 10.739 -2.964 -8.761 1.00 72.31 O ATOM 98 CB CYS A 9 9.499 -1.610 -6.661 1.00 43.40 C ATOM 99 SG CYS A 9 9.811 -0.886 -5.019 1.00 3.33 S ATOM 0 H CYS A 9 8.290 -0.018 -8.356 1.00 72.41 H new ATOM 0 HA CYS A 9 11.081 -0.402 -7.475 1.00 31.44 H new ATOM 0 HB2 CYS A 9 8.423 -1.660 -6.826 1.00 43.40 H new ATOM 0 HB3 CYS A 9 9.871 -2.635 -6.671 1.00 43.40 H new ATOM 104 N ILE A 10 10.361 -1.269 -10.192 1.00 73.24 N ATOM 105 CA ILE A 10 10.624 -2.070 -11.381 1.00 63.14 C ATOM 106 C ILE A 10 12.083 -2.510 -11.435 1.00 63.24 C ATOM 107 O ILE A 10 12.387 -3.647 -11.795 1.00 11.02 O ATOM 108 CB ILE A 10 10.286 -1.295 -12.669 1.00 34.34 C ATOM 109 CG1 ILE A 10 8.816 -0.868 -12.661 1.00 63.31 C ATOM 110 CG2 ILE A 10 10.590 -2.145 -13.894 1.00 13.34 C ATOM 111 CD1 ILE A 10 8.452 0.065 -13.795 1.00 25.23 C ATOM 0 H ILE A 10 10.116 -0.297 -10.383 1.00 73.24 H new ATOM 0 HA ILE A 10 9.983 -2.949 -11.317 1.00 63.14 H new ATOM 0 HB ILE A 10 10.905 -0.399 -12.710 1.00 34.34 H new ATOM 0 HG12 ILE A 10 8.187 -1.757 -12.716 1.00 63.31 H new ATOM 0 HG13 ILE A 10 8.593 -0.379 -11.713 1.00 63.31 H new ATOM 0 HG21 ILE A 10 10.346 -1.584 -14.796 1.00 13.34 H new ATOM 0 HG22 ILE A 10 11.649 -2.404 -13.903 1.00 13.34 H new ATOM 0 HG23 ILE A 10 9.993 -3.057 -13.861 1.00 13.34 H new ATOM 0 HD11 ILE A 10 7.396 0.326 -13.727 1.00 25.23 H new ATOM 0 HD12 ILE A 10 9.055 0.971 -13.729 1.00 25.23 H new ATOM 0 HD13 ILE A 10 8.643 -0.429 -14.748 1.00 25.23 H new ATOM 123 N GLY A 11 12.984 -1.601 -11.074 1.00 31.45 N ATOM 124 CA GLY A 11 14.401 -1.915 -11.086 1.00 72.10 C ATOM 125 C GLY A 11 15.241 -0.827 -10.448 1.00 42.21 C ATOM 126 O GLY A 11 16.327 -0.507 -10.932 1.00 72.15 O ATOM 0 H GLY A 11 12.758 -0.653 -10.773 1.00 31.45 H new ATOM 0 HA2 GLY A 11 14.566 -2.854 -10.558 1.00 72.10 H new ATOM 0 HA3 GLY A 11 14.728 -2.066 -12.115 1.00 72.10 H new ATOM 130 N SER A 12 14.738 -0.255 -9.359 1.00 1.41 N ATOM 131 CA SER A 12 15.448 0.808 -8.657 1.00 14.43 C ATOM 132 C SER A 12 16.497 0.229 -7.712 1.00 53.52 C ATOM 133 O SER A 12 17.499 0.877 -7.406 1.00 75.23 O ATOM 134 CB SER A 12 14.462 1.676 -7.872 1.00 40.41 C ATOM 135 OG SER A 12 15.145 2.586 -7.026 1.00 74.24 O ATOM 0 H SER A 12 13.842 -0.510 -8.944 1.00 1.41 H new ATOM 0 HA SER A 12 15.954 1.425 -9.399 1.00 14.43 H new ATOM 0 HB2 SER A 12 13.826 2.226 -8.565 1.00 40.41 H new ATOM 0 HB3 SER A 12 13.808 1.040 -7.275 1.00 40.41 H new ATOM 0 HG SER A 12 14.493 3.130 -6.537 1.00 74.24 H new ATOM 141 N CYS A 13 16.259 -0.995 -7.253 1.00 11.51 N ATOM 142 CA CYS A 13 17.181 -1.663 -6.343 1.00 1.23 C ATOM 143 C CYS A 13 18.602 -1.646 -6.899 1.00 21.02 C ATOM 144 O CYS A 13 19.563 -1.396 -6.171 1.00 15.54 O ATOM 145 CB CYS A 13 16.734 -3.106 -6.099 1.00 1.41 C ATOM 146 SG CYS A 13 16.869 -3.642 -4.363 1.00 72.43 S ATOM 0 H CYS A 13 15.435 -1.544 -7.497 1.00 11.51 H new ATOM 0 HA CYS A 13 17.174 -1.122 -5.396 1.00 1.23 H new ATOM 0 HB2 CYS A 13 15.699 -3.214 -6.422 1.00 1.41 H new ATOM 0 HB3 CYS A 13 17.333 -3.771 -6.721 1.00 1.41 H new ATOM 151 N VAL A 14 18.728 -1.914 -8.195 1.00 33.43 N ATOM 152 CA VAL A 14 20.030 -1.929 -8.850 1.00 3.04 C ATOM 153 C VAL A 14 20.766 -0.611 -8.638 1.00 43.34 C ATOM 154 O VAL A 14 21.996 -0.578 -8.574 1.00 34.11 O ATOM 155 CB VAL A 14 19.896 -2.193 -10.361 1.00 54.41 C ATOM 156 CG1 VAL A 14 19.200 -1.026 -11.047 1.00 25.31 C ATOM 157 CG2 VAL A 14 21.261 -2.449 -10.981 1.00 1.04 C ATOM 0 H VAL A 14 17.943 -2.124 -8.812 1.00 33.43 H new ATOM 0 HA VAL A 14 20.603 -2.739 -8.398 1.00 3.04 H new ATOM 0 HB VAL A 14 19.285 -3.085 -10.503 1.00 54.41 H new ATOM 0 HG11 VAL A 14 19.114 -1.230 -12.114 1.00 25.31 H new ATOM 0 HG12 VAL A 14 18.205 -0.895 -10.621 1.00 25.31 H new ATOM 0 HG13 VAL A 14 19.782 -0.116 -10.897 1.00 25.31 H new ATOM 0 HG21 VAL A 14 21.147 -2.634 -12.049 1.00 1.04 H new ATOM 0 HG22 VAL A 14 21.899 -1.578 -10.830 1.00 1.04 H new ATOM 0 HG23 VAL A 14 21.717 -3.319 -10.509 1.00 1.04 H new ATOM 167 N ILE A 15 20.007 0.474 -8.531 1.00 14.11 N ATOM 168 CA ILE A 15 20.587 1.795 -8.325 1.00 41.21 C ATOM 169 C ILE A 15 21.214 1.911 -6.940 1.00 35.34 C ATOM 170 O ILE A 15 22.105 2.730 -6.716 1.00 70.35 O ATOM 171 CB ILE A 15 19.533 2.906 -8.494 1.00 22.42 C ATOM 172 CG1 ILE A 15 18.795 2.741 -9.824 1.00 23.50 C ATOM 173 CG2 ILE A 15 20.190 4.276 -8.413 1.00 33.44 C ATOM 174 CD1 ILE A 15 19.709 2.763 -11.029 1.00 43.30 C ATOM 0 H ILE A 15 18.988 0.464 -8.584 1.00 14.11 H new ATOM 0 HA ILE A 15 21.360 1.921 -9.083 1.00 41.21 H new ATOM 0 HB ILE A 15 18.807 2.824 -7.685 1.00 22.42 H new ATOM 0 HG12 ILE A 15 18.246 1.799 -9.811 1.00 23.50 H new ATOM 0 HG13 ILE A 15 18.058 3.538 -9.923 1.00 23.50 H new ATOM 0 HG21 ILE A 15 19.433 5.050 -8.534 1.00 33.44 H new ATOM 0 HG22 ILE A 15 20.674 4.391 -7.443 1.00 33.44 H new ATOM 0 HG23 ILE A 15 20.935 4.370 -9.204 1.00 33.44 H new ATOM 0 HD11 ILE A 15 19.118 2.641 -11.936 1.00 43.30 H new ATOM 0 HD12 ILE A 15 20.239 3.715 -11.066 1.00 43.30 H new ATOM 0 HD13 ILE A 15 20.430 1.949 -10.954 1.00 43.30 H new ATOM 186 N SER A 16 20.742 1.084 -6.012 1.00 70.41 N ATOM 187 CA SER A 16 21.254 1.094 -4.647 1.00 24.21 C ATOM 188 C SER A 16 22.329 0.027 -4.462 1.00 62.11 C ATOM 189 O SER A 16 22.525 -0.488 -3.362 1.00 15.55 O ATOM 190 CB SER A 16 20.116 0.865 -3.651 1.00 1.23 C ATOM 191 OG SER A 16 19.457 2.081 -3.342 1.00 32.12 O ATOM 0 H SER A 16 20.006 0.399 -6.181 1.00 70.41 H new ATOM 0 HA SER A 16 21.700 2.071 -4.460 1.00 24.21 H new ATOM 0 HB2 SER A 16 19.401 0.156 -4.068 1.00 1.23 H new ATOM 0 HB3 SER A 16 20.511 0.420 -2.738 1.00 1.23 H new ATOM 0 HG SER A 16 18.733 1.908 -2.705 1.00 32.12 H new ATOM 197 N GLU A 17 23.023 -0.300 -5.548 1.00 50.31 N ATOM 198 CA GLU A 17 24.077 -1.306 -5.506 1.00 45.10 C ATOM 199 C GLU A 17 23.577 -2.592 -4.855 1.00 12.24 C ATOM 200 O GLU A 17 24.345 -3.326 -4.235 1.00 32.51 O ATOM 201 CB GLU A 17 25.291 -0.773 -4.742 1.00 23.12 C ATOM 202 CG GLU A 17 26.174 0.148 -5.567 1.00 14.50 C ATOM 203 CD GLU A 17 27.192 0.890 -4.724 1.00 5.04 C ATOM 204 OE1 GLU A 17 26.777 1.686 -3.855 1.00 74.15 O ATOM 205 OE2 GLU A 17 28.405 0.675 -4.931 1.00 52.14 O ATOM 0 H GLU A 17 22.874 0.117 -6.467 1.00 50.31 H new ATOM 0 HA GLU A 17 24.371 -1.530 -6.531 1.00 45.10 H new ATOM 0 HB2 GLU A 17 24.946 -0.236 -3.858 1.00 23.12 H new ATOM 0 HB3 GLU A 17 25.887 -1.615 -4.391 1.00 23.12 H new ATOM 0 HG2 GLU A 17 26.694 -0.437 -6.326 1.00 14.50 H new ATOM 0 HG3 GLU A 17 25.549 0.869 -6.093 1.00 14.50 H new ATOM 212 N GLY A 18 22.282 -2.857 -4.999 1.00 51.45 N ATOM 213 CA GLY A 18 21.700 -4.053 -4.420 1.00 11.13 C ATOM 214 C GLY A 18 21.938 -4.148 -2.926 1.00 24.22 C ATOM 215 O GLY A 18 21.886 -5.236 -2.350 1.00 44.35 O ATOM 0 H GLY A 18 21.626 -2.264 -5.507 1.00 51.45 H new ATOM 0 HA2 GLY A 18 20.628 -4.063 -4.615 1.00 11.13 H new ATOM 0 HA3 GLY A 18 22.121 -4.932 -4.909 1.00 11.13 H new ATOM 219 N ILE A 19 22.202 -3.008 -2.296 1.00 61.14 N ATOM 220 CA ILE A 19 22.450 -2.968 -0.861 1.00 21.33 C ATOM 221 C ILE A 19 21.163 -3.193 -0.074 1.00 63.20 C ATOM 222 O ILE A 19 21.194 -3.635 1.074 1.00 61.03 O ATOM 223 CB ILE A 19 23.071 -1.625 -0.434 1.00 25.33 C ATOM 224 CG1 ILE A 19 24.406 -1.406 -1.149 1.00 50.51 C ATOM 225 CG2 ILE A 19 23.260 -1.585 1.075 1.00 23.14 C ATOM 226 CD1 ILE A 19 25.468 -2.414 -0.771 1.00 33.42 C ATOM 0 H ILE A 19 22.250 -2.100 -2.758 1.00 61.14 H new ATOM 0 HA ILE A 19 23.153 -3.771 -0.640 1.00 21.33 H new ATOM 0 HB ILE A 19 22.392 -0.821 -0.717 1.00 25.33 H new ATOM 0 HG12 ILE A 19 24.243 -1.449 -2.226 1.00 50.51 H new ATOM 0 HG13 ILE A 19 24.770 -0.404 -0.921 1.00 50.51 H new ATOM 0 HG21 ILE A 19 23.700 -0.630 1.361 1.00 23.14 H new ATOM 0 HG22 ILE A 19 22.294 -1.701 1.566 1.00 23.14 H new ATOM 0 HG23 ILE A 19 23.922 -2.395 1.380 1.00 23.14 H new ATOM 0 HD11 ILE A 19 26.386 -2.197 -1.316 1.00 33.42 H new ATOM 0 HD12 ILE A 19 25.660 -2.356 0.300 1.00 33.42 H new ATOM 0 HD13 ILE A 19 25.124 -3.417 -1.024 1.00 33.42 H new ATOM 238 N GLY A 20 20.031 -2.887 -0.701 1.00 64.32 N ATOM 239 CA GLY A 20 18.749 -3.064 -0.046 1.00 31.34 C ATOM 240 C GLY A 20 17.628 -3.338 -1.029 1.00 0.32 C ATOM 241 O GLY A 20 16.675 -2.564 -1.125 1.00 64.23 O ATOM 0 H GLY A 20 19.980 -2.520 -1.651 1.00 64.32 H new ATOM 0 HA2 GLY A 20 18.817 -3.890 0.662 1.00 31.34 H new ATOM 0 HA3 GLY A 20 18.512 -2.169 0.530 1.00 31.34 H new ATOM 245 N SER A 21 17.742 -4.441 -1.762 1.00 11.41 N ATOM 246 CA SER A 21 16.733 -4.811 -2.747 1.00 34.30 C ATOM 247 C SER A 21 15.348 -4.875 -2.109 1.00 23.33 C ATOM 248 O SER A 21 14.408 -4.228 -2.571 1.00 72.35 O ATOM 249 CB SER A 21 17.078 -6.161 -3.379 1.00 40.12 C ATOM 250 OG SER A 21 17.053 -7.198 -2.414 1.00 15.23 O ATOM 0 H SER A 21 18.523 -5.094 -1.692 1.00 11.41 H new ATOM 0 HA SER A 21 16.721 -4.046 -3.523 1.00 34.30 H new ATOM 0 HB2 SER A 21 16.369 -6.385 -4.176 1.00 40.12 H new ATOM 0 HB3 SER A 21 18.066 -6.110 -3.837 1.00 40.12 H new ATOM 0 HG SER A 21 17.275 -8.050 -2.844 1.00 15.23 H new ATOM 255 N LEU A 22 15.231 -5.660 -1.043 1.00 40.22 N ATOM 256 CA LEU A 22 13.962 -5.810 -0.339 1.00 50.34 C ATOM 257 C LEU A 22 13.448 -4.460 0.150 1.00 53.43 C ATOM 258 O LEU A 22 12.245 -4.270 0.329 1.00 13.44 O ATOM 259 CB LEU A 22 14.122 -6.766 0.843 1.00 21.35 C ATOM 260 CG LEU A 22 14.015 -8.257 0.521 1.00 55.05 C ATOM 261 CD1 LEU A 22 12.652 -8.577 -0.075 1.00 64.21 C ATOM 262 CD2 LEU A 22 15.126 -8.679 -0.429 1.00 43.41 C ATOM 0 H LEU A 22 15.999 -6.202 -0.648 1.00 40.22 H new ATOM 0 HA LEU A 22 13.234 -6.224 -1.037 1.00 50.34 H new ATOM 0 HB2 LEU A 22 15.093 -6.583 1.303 1.00 21.35 H new ATOM 0 HB3 LEU A 22 13.365 -6.521 1.588 1.00 21.35 H new ATOM 0 HG LEU A 22 14.125 -8.818 1.449 1.00 55.05 H new ATOM 0 HD11 LEU A 22 12.593 -9.642 -0.298 1.00 64.21 H new ATOM 0 HD12 LEU A 22 11.872 -8.312 0.638 1.00 64.21 H new ATOM 0 HD13 LEU A 22 12.513 -8.006 -0.993 1.00 64.21 H new ATOM 0 HD21 LEU A 22 15.034 -9.743 -0.647 1.00 43.41 H new ATOM 0 HD22 LEU A 22 15.048 -8.111 -1.356 1.00 43.41 H new ATOM 0 HD23 LEU A 22 16.094 -8.486 0.034 1.00 43.41 H new ATOM 274 N VAL A 23 14.367 -3.523 0.362 1.00 62.34 N ATOM 275 CA VAL A 23 14.007 -2.189 0.827 1.00 71.25 C ATOM 276 C VAL A 23 13.589 -1.296 -0.336 1.00 74.32 C ATOM 277 O VAL A 23 12.789 -0.377 -0.170 1.00 13.52 O ATOM 278 CB VAL A 23 15.175 -1.522 1.577 1.00 34.14 C ATOM 279 CG1 VAL A 23 14.753 -0.167 2.124 1.00 2.32 C ATOM 280 CG2 VAL A 23 15.674 -2.425 2.695 1.00 20.20 C ATOM 0 H VAL A 23 15.367 -3.664 0.219 1.00 62.34 H new ATOM 0 HA VAL A 23 13.166 -2.308 1.511 1.00 71.25 H new ATOM 0 HB VAL A 23 15.994 -1.365 0.875 1.00 34.14 H new ATOM 0 HG11 VAL A 23 15.591 0.290 2.651 1.00 2.32 H new ATOM 0 HG12 VAL A 23 14.447 0.478 1.301 1.00 2.32 H new ATOM 0 HG13 VAL A 23 13.918 -0.297 2.813 1.00 2.32 H new ATOM 0 HG21 VAL A 23 16.499 -1.938 3.215 1.00 20.20 H new ATOM 0 HG22 VAL A 23 14.863 -2.615 3.399 1.00 20.20 H new ATOM 0 HG23 VAL A 23 16.017 -3.370 2.274 1.00 20.20 H new ATOM 290 N GLY A 24 14.135 -1.575 -1.516 1.00 4.22 N ATOM 291 CA GLY A 24 13.807 -0.788 -2.690 1.00 73.11 C ATOM 292 C GLY A 24 12.312 -0.676 -2.913 1.00 15.32 C ATOM 293 O GLY A 24 11.763 0.426 -2.953 1.00 74.03 O ATOM 0 H GLY A 24 14.799 -2.332 -1.679 1.00 4.22 H new ATOM 0 HA2 GLY A 24 14.231 0.210 -2.585 1.00 73.11 H new ATOM 0 HA3 GLY A 24 14.269 -1.240 -3.568 1.00 73.11 H new ATOM 297 N THR A 25 11.649 -1.819 -3.060 1.00 11.13 N ATOM 298 CA THR A 25 10.209 -1.845 -3.283 1.00 11.55 C ATOM 299 C THR A 25 9.466 -1.136 -2.156 1.00 55.21 C ATOM 300 O THR A 25 8.336 -0.682 -2.335 1.00 12.33 O ATOM 301 CB THR A 25 9.684 -3.288 -3.400 1.00 62.00 C ATOM 302 OG1 THR A 25 9.666 -3.909 -2.110 1.00 64.30 O ATOM 303 CG2 THR A 25 10.550 -4.103 -4.349 1.00 51.10 C ATOM 0 H THR A 25 12.087 -2.740 -3.029 1.00 11.13 H new ATOM 0 HA THR A 25 10.025 -1.323 -4.222 1.00 11.55 H new ATOM 0 HB THR A 25 8.670 -3.251 -3.799 1.00 62.00 H new ATOM 0 HG1 THR A 25 9.329 -4.826 -2.193 1.00 64.30 H new ATOM 0 HG21 THR A 25 10.160 -5.119 -4.416 1.00 51.10 H new ATOM 0 HG22 THR A 25 10.538 -3.644 -5.338 1.00 51.10 H new ATOM 0 HG23 THR A 25 11.573 -4.131 -3.974 1.00 51.10 H new ATOM 310 N ALA A 26 10.107 -1.044 -0.996 1.00 22.11 N ATOM 311 CA ALA A 26 9.507 -0.388 0.159 1.00 2.30 C ATOM 312 C ALA A 26 9.359 1.112 -0.077 1.00 61.51 C ATOM 313 O ALA A 26 8.451 1.748 0.458 1.00 30.32 O ATOM 314 CB ALA A 26 10.340 -0.648 1.406 1.00 51.14 C ATOM 0 H ALA A 26 11.042 -1.416 -0.831 1.00 22.11 H new ATOM 0 HA ALA A 26 8.511 -0.806 0.307 1.00 2.30 H new ATOM 0 HB1 ALA A 26 9.880 -0.152 2.261 1.00 51.14 H new ATOM 0 HB2 ALA A 26 10.390 -1.721 1.593 1.00 51.14 H new ATOM 0 HB3 ALA A 26 11.347 -0.258 1.259 1.00 51.14 H new ATOM 320 N PHE A 27 10.257 1.671 -0.881 1.00 63.21 N ATOM 321 CA PHE A 27 10.227 3.096 -1.187 1.00 3.44 C ATOM 322 C PHE A 27 8.868 3.504 -1.748 1.00 20.14 C ATOM 323 O PHE A 27 8.408 4.627 -1.538 1.00 35.31 O ATOM 324 CB PHE A 27 11.331 3.449 -2.186 1.00 73.44 C ATOM 325 CG PHE A 27 11.353 4.901 -2.567 1.00 40.33 C ATOM 326 CD1 PHE A 27 11.449 5.884 -1.596 1.00 4.52 C ATOM 327 CD2 PHE A 27 11.277 5.284 -3.897 1.00 22.31 C ATOM 328 CE1 PHE A 27 11.471 7.222 -1.943 1.00 14.31 C ATOM 329 CE2 PHE A 27 11.298 6.620 -4.250 1.00 64.20 C ATOM 330 CZ PHE A 27 11.394 7.590 -3.272 1.00 11.22 C ATOM 0 H PHE A 27 11.015 1.159 -1.332 1.00 63.21 H new ATOM 0 HA PHE A 27 10.397 3.644 -0.260 1.00 3.44 H new ATOM 0 HB2 PHE A 27 12.297 3.179 -1.758 1.00 73.44 H new ATOM 0 HB3 PHE A 27 11.202 2.848 -3.086 1.00 73.44 H new ATOM 0 HD1 PHE A 27 11.507 5.602 -0.555 1.00 4.52 H new ATOM 0 HD2 PHE A 27 11.201 4.530 -4.666 1.00 22.31 H new ATOM 0 HE1 PHE A 27 11.548 7.978 -1.176 1.00 14.31 H new ATOM 0 HE2 PHE A 27 11.239 6.905 -5.290 1.00 64.20 H new ATOM 0 HZ PHE A 27 11.409 8.635 -3.546 1.00 11.22 H new HETATM 340 N DTH A 28 8.230 2.583 -2.463 1.00 54.12 N HETATM 341 CA DTH A 28 6.923 2.845 -3.054 1.00 65.35 C HETATM 342 CB DTH A 28 7.030 3.818 -4.244 1.00 11.25 C HETATM 343 CG2 DTH A 28 8.183 3.432 -5.157 1.00 44.42 C HETATM 344 OG1 DTH A 28 7.219 5.155 -3.767 1.00 12.13 O HETATM 345 C DTH A 28 5.959 3.422 -2.024 1.00 43.05 C HETATM 346 O DTH A 28 5.090 4.229 -2.357 1.00 10.04 O HETATM 0 HG23 DTH A 28 9.117 3.461 -4.596 1.00 44.42 H new HETATM 0 HG22 DTH A 28 8.021 2.425 -5.541 1.00 44.42 H new HETATM 0 HG21 DTH A 28 8.238 4.133 -5.990 1.00 44.42 H new HETATM 0 HG1 DTH A 28 7.570 5.129 -2.852 1.00 12.13 H new HETATM 0 HB DTH A 28 6.103 3.763 -4.814 1.00 11.25 H new ATOM 353 N LEU A 29 6.117 3.004 -0.774 1.00 25.14 N ATOM 354 CA LEU A 29 5.260 3.480 0.306 1.00 33.53 C ATOM 355 C LEU A 29 5.768 4.806 0.861 1.00 1.24 C ATOM 356 O LEU A 29 5.103 5.835 0.747 1.00 72.44 O ATOM 357 CB LEU A 29 5.190 2.439 1.425 1.00 23.41 C ATOM 358 CG LEU A 29 4.916 1.000 0.987 1.00 74.41 C ATOM 359 CD1 LEU A 29 4.841 0.079 2.195 1.00 71.21 C ATOM 360 CD2 LEU A 29 3.630 0.925 0.177 1.00 55.12 C ATOM 0 H LEU A 29 6.831 2.336 -0.483 1.00 25.14 H new ATOM 0 HA LEU A 29 4.260 3.637 -0.100 1.00 33.53 H new ATOM 0 HB2 LEU A 29 6.133 2.458 1.971 1.00 23.41 H new ATOM 0 HB3 LEU A 29 4.410 2.739 2.125 1.00 23.41 H new ATOM 0 HG LEU A 29 5.740 0.670 0.355 1.00 74.41 H new ATOM 0 HD11 LEU A 29 4.645 -0.941 1.863 1.00 71.21 H new ATOM 0 HD12 LEU A 29 5.787 0.110 2.735 1.00 71.21 H new ATOM 0 HD13 LEU A 29 4.037 0.407 2.853 1.00 71.21 H new ATOM 0 HD21 LEU A 29 3.451 -0.106 -0.126 1.00 55.12 H new ATOM 0 HD22 LEU A 29 2.796 1.274 0.785 1.00 55.12 H new ATOM 0 HD23 LEU A 29 3.721 1.553 -0.709 1.00 55.12 H new ATOM 372 N GLY A 30 6.954 4.775 1.462 1.00 11.23 N ATOM 373 CA GLY A 30 7.532 5.982 2.024 1.00 25.43 C ATOM 374 C GLY A 30 8.779 5.701 2.840 1.00 41.33 C ATOM 375 O GLY A 30 8.962 4.594 3.345 1.00 22.11 O ATOM 0 H GLY A 30 7.524 3.936 1.570 1.00 11.23 H new ATOM 0 HA2 GLY A 30 7.777 6.674 1.218 1.00 25.43 H new ATOM 0 HA3 GLY A 30 6.793 6.476 2.654 1.00 25.43 H new TER 379 GLY A 30