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+ 175:sc= -3.39! (180deg=-3.88!) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.077) 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= -0.0522 USER MOD Single : A 25 THR OG1 : rot -60:sc= 0.218 USER MOD Single : A 28 DTH OG1 : rot 23:sc= 0.915 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.095 -3.220 -2.239 1.00 23.14 N ATOM 2 CA GLY A 1 0.701 -3.555 -2.464 1.00 23.03 C ATOM 3 C GLY A 1 0.075 -2.721 -3.564 1.00 62.41 C ATOM 4 O GLY A 1 -0.739 -3.218 -4.341 1.00 61.21 O ATOM 0 H1 GLY A 1 2.454 -3.756 -1.423 1.00 23.14 H new ATOM 0 H2 GLY A 1 2.651 -3.462 -3.084 1.00 23.14 H new ATOM 0 H3 GLY A 1 2.181 -2.201 -2.049 1.00 23.14 H new ATOM 0 HA2 GLY A 1 0.621 -4.611 -2.723 1.00 23.03 H new ATOM 0 HA3 GLY A 1 0.142 -3.410 -1.540 1.00 23.03 H new ATOM 8 N ASN A 2 0.455 -1.449 -3.629 1.00 74.34 N ATOM 9 CA ASN A 2 -0.077 -0.544 -4.642 1.00 33.14 C ATOM 10 C ASN A 2 0.632 -0.745 -5.978 1.00 13.25 C ATOM 11 O ASN A 2 1.856 -0.652 -6.062 1.00 52.42 O ATOM 12 CB ASN A 2 0.072 0.909 -4.185 1.00 70.35 C ATOM 13 CG ASN A 2 -0.415 1.122 -2.765 1.00 62.31 C ATOM 14 OD1 ASN A 2 0.368 1.077 -1.816 1.00 14.33 O ATOM 15 ND2 ASN A 2 -1.713 1.354 -2.614 1.00 15.24 N ATOM 0 H ASN A 2 1.128 -1.022 -2.993 1.00 74.34 H new ATOM 0 HA ASN A 2 -1.135 -0.769 -4.776 1.00 33.14 H new ATOM 0 HB2 ASN A 2 1.119 1.203 -4.255 1.00 70.35 H new ATOM 0 HB3 ASN A 2 -0.487 1.558 -4.859 1.00 70.35 H new ATOM 0 HD21 ASN A 2 -2.099 1.504 -1.682 1.00 15.24 H new ATOM 0 HD22 ASN A 2 -2.324 1.382 -3.430 1.00 15.24 H new ATOM 22 N ALA A 3 -0.147 -1.020 -7.019 1.00 22.22 N ATOM 23 CA ALA A 3 0.406 -1.231 -8.351 1.00 73.30 C ATOM 24 C ALA A 3 1.204 -0.017 -8.813 1.00 52.12 C ATOM 25 O ALA A 3 2.191 -0.149 -9.536 1.00 31.51 O ATOM 26 CB ALA A 3 -0.707 -1.542 -9.341 1.00 13.21 C ATOM 0 H ALA A 3 -1.162 -1.102 -6.966 1.00 22.22 H new ATOM 0 HA ALA A 3 1.085 -2.083 -8.305 1.00 73.30 H new ATOM 0 HB1 ALA A 3 -0.280 -1.697 -10.332 1.00 13.21 H new ATOM 0 HB2 ALA A 3 -1.232 -2.444 -9.027 1.00 13.21 H new ATOM 0 HB3 ALA A 3 -1.408 -0.708 -9.375 1.00 13.21 H new ATOM 32 N ALA A 4 0.769 1.166 -8.392 1.00 0.30 N ATOM 33 CA ALA A 4 1.444 2.404 -8.762 1.00 1.01 C ATOM 34 C ALA A 4 2.801 2.516 -8.075 1.00 61.44 C ATOM 35 O ALA A 4 3.774 2.980 -8.671 1.00 73.55 O ATOM 36 CB ALA A 4 0.575 3.603 -8.415 1.00 14.42 C ATOM 0 H ALA A 4 -0.048 1.293 -7.794 1.00 0.30 H new ATOM 0 HA ALA A 4 1.611 2.389 -9.839 1.00 1.01 H new ATOM 0 HB1 ALA A 4 1.092 4.521 -8.697 1.00 14.42 H new ATOM 0 HB2 ALA A 4 -0.369 3.537 -8.956 1.00 14.42 H new ATOM 0 HB3 ALA A 4 0.379 3.612 -7.343 1.00 14.42 H new ATOM 42 N CYS A 5 2.860 2.088 -6.819 1.00 1.34 N ATOM 43 CA CYS A 5 4.098 2.141 -6.050 1.00 14.13 C ATOM 44 C CYS A 5 5.159 1.234 -6.665 1.00 23.00 C ATOM 45 O CYS A 5 6.326 1.611 -6.774 1.00 41.25 O ATOM 46 CB CYS A 5 3.839 1.730 -4.599 1.00 11.53 C ATOM 47 SG CYS A 5 5.348 1.571 -3.591 1.00 10.22 S ATOM 0 H CYS A 5 2.065 1.700 -6.311 1.00 1.34 H new ATOM 0 HA CYS A 5 4.466 3.167 -6.070 1.00 14.13 H new ATOM 0 HB2 CYS A 5 3.181 2.466 -4.136 1.00 11.53 H new ATOM 0 HB3 CYS A 5 3.308 0.778 -4.591 1.00 11.53 H new ATOM 52 N VAL A 6 4.746 0.036 -7.065 1.00 62.35 N ATOM 53 CA VAL A 6 5.660 -0.925 -7.671 1.00 63.21 C ATOM 54 C VAL A 6 6.382 -0.318 -8.868 1.00 45.53 C ATOM 55 O VAL A 6 7.588 -0.503 -9.038 1.00 51.14 O ATOM 56 CB VAL A 6 4.919 -2.197 -8.124 1.00 53.11 C ATOM 57 CG1 VAL A 6 5.899 -3.216 -8.684 1.00 22.21 C ATOM 58 CG2 VAL A 6 4.123 -2.788 -6.971 1.00 33.35 C ATOM 0 H VAL A 6 3.784 -0.293 -6.980 1.00 62.35 H new ATOM 0 HA VAL A 6 6.390 -1.191 -6.907 1.00 63.21 H new ATOM 0 HB VAL A 6 4.221 -1.927 -8.917 1.00 53.11 H new ATOM 0 HG11 VAL A 6 5.357 -4.108 -8.999 1.00 22.21 H new ATOM 0 HG12 VAL A 6 6.420 -2.787 -9.540 1.00 22.21 H new ATOM 0 HG13 VAL A 6 6.624 -3.485 -7.915 1.00 22.21 H new ATOM 0 HG21 VAL A 6 3.606 -3.686 -7.309 1.00 33.35 H new ATOM 0 HG22 VAL A 6 4.799 -3.044 -6.155 1.00 33.35 H new ATOM 0 HG23 VAL A 6 3.393 -2.058 -6.621 1.00 33.35 H new ATOM 68 N ILE A 7 5.638 0.409 -9.695 1.00 31.01 N ATOM 69 CA ILE A 7 6.208 1.046 -10.876 1.00 32.41 C ATOM 70 C ILE A 7 7.183 2.152 -10.487 1.00 62.45 C ATOM 71 O ILE A 7 8.083 2.497 -11.252 1.00 53.23 O ATOM 72 CB ILE A 7 5.111 1.638 -11.781 1.00 23.04 C ATOM 73 CG1 ILE A 7 4.130 0.546 -12.211 1.00 71.03 C ATOM 74 CG2 ILE A 7 5.733 2.309 -12.996 1.00 71.34 C ATOM 75 CD1 ILE A 7 4.788 -0.605 -12.940 1.00 1.21 C ATOM 0 H ILE A 7 4.639 0.572 -9.569 1.00 31.01 H new ATOM 0 HA ILE A 7 6.742 0.271 -11.426 1.00 32.41 H new ATOM 0 HB ILE A 7 4.561 2.391 -11.217 1.00 23.04 H new ATOM 0 HG12 ILE A 7 3.618 0.161 -11.329 1.00 71.03 H new ATOM 0 HG13 ILE A 7 3.369 0.986 -12.855 1.00 71.03 H new ATOM 0 HG21 ILE A 7 4.946 2.723 -13.626 1.00 71.34 H new ATOM 0 HG22 ILE A 7 6.395 3.111 -12.670 1.00 71.34 H new ATOM 0 HG23 ILE A 7 6.304 1.575 -13.564 1.00 71.34 H new ATOM 0 HD11 ILE A 7 4.033 -1.341 -13.215 1.00 1.21 H new ATOM 0 HD12 ILE A 7 5.277 -0.233 -13.841 1.00 1.21 H new ATOM 0 HD13 ILE A 7 5.529 -1.071 -12.291 1.00 1.21 H new ATOM 87 N GLY A 8 6.999 2.702 -9.291 1.00 42.53 N ATOM 88 CA GLY A 8 7.871 3.763 -8.821 1.00 24.42 C ATOM 89 C GLY A 8 9.334 3.367 -8.853 1.00 44.14 C ATOM 90 O GLY A 8 10.182 4.133 -9.313 1.00 23.12 O ATOM 0 H GLY A 8 6.262 2.432 -8.639 1.00 42.53 H new ATOM 0 HA2 GLY A 8 7.724 4.650 -9.437 1.00 24.42 H new ATOM 0 HA3 GLY A 8 7.593 4.033 -7.802 1.00 24.42 H new ATOM 94 N CYS A 9 9.633 2.169 -8.363 1.00 74.43 N ATOM 95 CA CYS A 9 11.003 1.673 -8.336 1.00 23.44 C ATOM 96 C CYS A 9 11.124 0.365 -9.113 1.00 4.01 C ATOM 97 O CYS A 9 11.147 -0.718 -8.526 1.00 42.55 O ATOM 98 CB CYS A 9 11.464 1.465 -6.891 1.00 75.34 C ATOM 99 SG CYS A 9 10.265 0.571 -5.850 1.00 50.14 S ATOM 0 H CYS A 9 8.944 1.523 -7.979 1.00 74.43 H new ATOM 0 HA CYS A 9 11.642 2.418 -8.811 1.00 23.44 H new ATOM 0 HB2 CYS A 9 12.405 0.915 -6.897 1.00 75.34 H new ATOM 0 HB3 CYS A 9 11.665 2.437 -6.442 1.00 75.34 H new ATOM 104 N ILE A 10 11.202 0.474 -10.435 1.00 11.12 N ATOM 105 CA ILE A 10 11.322 -0.699 -11.292 1.00 0.31 C ATOM 106 C ILE A 10 12.620 -1.450 -11.017 1.00 4.20 C ATOM 107 O ILE A 10 12.607 -2.638 -10.698 1.00 10.20 O ATOM 108 CB ILE A 10 11.270 -0.315 -12.782 1.00 41.54 C ATOM 109 CG1 ILE A 10 9.957 0.404 -13.101 1.00 22.31 C ATOM 110 CG2 ILE A 10 11.429 -1.551 -13.654 1.00 75.40 C ATOM 111 CD1 ILE A 10 8.733 -0.467 -12.923 1.00 23.22 C ATOM 0 H ILE A 10 11.184 1.362 -10.936 1.00 11.12 H new ATOM 0 HA ILE A 10 10.475 -1.346 -11.062 1.00 0.31 H new ATOM 0 HB ILE A 10 12.095 0.364 -12.995 1.00 41.54 H new ATOM 0 HG12 ILE A 10 9.866 1.280 -12.459 1.00 22.31 H new ATOM 0 HG13 ILE A 10 9.990 0.765 -14.129 1.00 22.31 H new ATOM 0 HG21 ILE A 10 11.390 -1.263 -14.704 1.00 75.40 H new ATOM 0 HG22 ILE A 10 12.388 -2.024 -13.443 1.00 75.40 H new ATOM 0 HG23 ILE A 10 10.623 -2.253 -13.440 1.00 75.40 H new ATOM 0 HD11 ILE A 10 7.839 0.107 -13.166 1.00 23.22 H new ATOM 0 HD12 ILE A 10 8.801 -1.330 -13.585 1.00 23.22 H new ATOM 0 HD13 ILE A 10 8.676 -0.807 -11.889 1.00 23.22 H new ATOM 123 N GLY A 11 13.742 -0.747 -11.141 1.00 42.14 N ATOM 124 CA GLY A 11 15.034 -1.363 -10.901 1.00 41.12 C ATOM 125 C GLY A 11 16.027 -0.403 -10.276 1.00 33.12 C ATOM 126 O GLY A 11 17.237 -0.562 -10.433 1.00 43.52 O ATOM 0 H GLY A 11 13.779 0.238 -11.403 1.00 42.14 H new ATOM 0 HA2 GLY A 11 14.906 -2.225 -10.247 1.00 41.12 H new ATOM 0 HA3 GLY A 11 15.436 -1.735 -11.843 1.00 41.12 H new ATOM 130 N SER A 12 15.514 0.597 -9.565 1.00 70.45 N ATOM 131 CA SER A 12 16.364 1.589 -8.919 1.00 10.33 C ATOM 132 C SER A 12 17.398 0.917 -8.021 1.00 31.14 C ATOM 133 O SER A 12 18.528 1.388 -7.894 1.00 44.53 O ATOM 134 CB SER A 12 15.515 2.562 -8.098 1.00 73.12 C ATOM 135 OG SER A 12 14.793 1.881 -7.087 1.00 31.43 O ATOM 0 H SER A 12 14.514 0.741 -9.422 1.00 70.45 H new ATOM 0 HA SER A 12 16.889 2.143 -9.697 1.00 10.33 H new ATOM 0 HB2 SER A 12 16.157 3.317 -7.645 1.00 73.12 H new ATOM 0 HB3 SER A 12 14.821 3.087 -8.754 1.00 73.12 H new ATOM 0 HG SER A 12 14.260 2.525 -6.576 1.00 31.43 H new ATOM 141 N CYS A 13 17.002 -0.188 -7.398 1.00 62.42 N ATOM 142 CA CYS A 13 17.892 -0.927 -6.511 1.00 62.40 C ATOM 143 C CYS A 13 19.019 -1.589 -7.299 1.00 20.31 C ATOM 144 O CYS A 13 20.109 -1.816 -6.773 1.00 71.12 O ATOM 145 CB CYS A 13 17.108 -1.987 -5.734 1.00 53.41 C ATOM 146 SG CYS A 13 16.229 -1.340 -4.275 1.00 50.24 S ATOM 0 H CYS A 13 16.070 -0.591 -7.491 1.00 62.42 H new ATOM 0 HA CYS A 13 18.331 -0.220 -5.807 1.00 62.40 H new ATOM 0 HB2 CYS A 13 16.385 -2.452 -6.404 1.00 53.41 H new ATOM 0 HB3 CYS A 13 17.795 -2.770 -5.413 1.00 53.41 H new ATOM 151 N VAL A 14 18.748 -1.897 -8.563 1.00 42.35 N ATOM 152 CA VAL A 14 19.739 -2.531 -9.425 1.00 33.10 C ATOM 153 C VAL A 14 21.045 -1.745 -9.432 1.00 22.44 C ATOM 154 O VAL A 14 22.130 -2.326 -9.385 1.00 43.44 O ATOM 155 CB VAL A 14 19.224 -2.662 -10.871 1.00 13.13 C ATOM 156 CG1 VAL A 14 20.250 -3.370 -11.741 1.00 63.24 C ATOM 157 CG2 VAL A 14 17.892 -3.397 -10.897 1.00 1.10 C ATOM 0 H VAL A 14 17.850 -1.718 -9.013 1.00 42.35 H new ATOM 0 HA VAL A 14 19.920 -3.527 -9.020 1.00 33.10 H new ATOM 0 HB VAL A 14 19.069 -1.662 -11.275 1.00 13.13 H new ATOM 0 HG11 VAL A 14 19.869 -3.453 -12.759 1.00 63.24 H new ATOM 0 HG12 VAL A 14 21.178 -2.799 -11.747 1.00 63.24 H new ATOM 0 HG13 VAL A 14 20.440 -4.366 -11.342 1.00 63.24 H new ATOM 0 HG21 VAL A 14 17.543 -3.481 -11.926 1.00 1.10 H new ATOM 0 HG22 VAL A 14 18.018 -4.394 -10.474 1.00 1.10 H new ATOM 0 HG23 VAL A 14 17.160 -2.844 -10.309 1.00 1.10 H new ATOM 167 N ILE A 15 20.933 -0.423 -9.489 1.00 2.41 N ATOM 168 CA ILE A 15 22.106 0.443 -9.500 1.00 31.02 C ATOM 169 C ILE A 15 22.889 0.324 -8.197 1.00 10.23 C ATOM 170 O ILE A 15 24.099 0.551 -8.165 1.00 35.55 O ATOM 171 CB ILE A 15 21.716 1.917 -9.719 1.00 31.32 C ATOM 172 CG1 ILE A 15 20.937 2.072 -11.026 1.00 73.24 C ATOM 173 CG2 ILE A 15 22.956 2.797 -9.727 1.00 45.33 C ATOM 174 CD1 ILE A 15 21.747 1.727 -12.257 1.00 15.52 C ATOM 0 H ILE A 15 20.042 0.072 -9.528 1.00 2.41 H new ATOM 0 HA ILE A 15 22.733 0.115 -10.329 1.00 31.02 H new ATOM 0 HB ILE A 15 21.075 2.234 -8.897 1.00 31.32 H new ATOM 0 HG12 ILE A 15 20.054 1.434 -10.991 1.00 73.24 H new ATOM 0 HG13 ILE A 15 20.584 3.100 -11.109 1.00 73.24 H new ATOM 0 HG21 ILE A 15 22.664 3.836 -9.883 1.00 45.33 H new ATOM 0 HG22 ILE A 15 23.474 2.705 -8.772 1.00 45.33 H new ATOM 0 HG23 ILE A 15 23.620 2.482 -10.532 1.00 45.33 H new ATOM 0 HD11 ILE A 15 21.131 1.860 -13.147 1.00 15.52 H new ATOM 0 HD12 ILE A 15 22.616 2.382 -12.316 1.00 15.52 H new ATOM 0 HD13 ILE A 15 22.078 0.690 -12.196 1.00 15.52 H new ATOM 186 N SER A 16 22.191 -0.034 -7.124 1.00 11.13 N ATOM 187 CA SER A 16 22.820 -0.181 -5.817 1.00 22.34 C ATOM 188 C SER A 16 23.085 -1.651 -5.504 1.00 1.13 C ATOM 189 O SER A 16 23.077 -2.060 -4.343 1.00 61.13 O ATOM 190 CB SER A 16 21.936 0.432 -4.729 1.00 72.03 C ATOM 191 OG SER A 16 22.141 1.831 -4.634 1.00 31.11 O ATOM 0 H SER A 16 21.190 -0.228 -7.134 1.00 11.13 H new ATOM 0 HA SER A 16 23.774 0.346 -5.839 1.00 22.34 H new ATOM 0 HB2 SER A 16 20.888 0.229 -4.950 1.00 72.03 H new ATOM 0 HB3 SER A 16 22.156 -0.037 -3.770 1.00 72.03 H new ATOM 0 HG SER A 16 21.564 2.199 -3.933 1.00 31.11 H new ATOM 197 N GLU A 17 23.319 -2.439 -6.548 1.00 44.14 N ATOM 198 CA GLU A 17 23.586 -3.863 -6.385 1.00 71.34 C ATOM 199 C GLU A 17 22.523 -4.519 -5.509 1.00 14.22 C ATOM 200 O GLU A 17 22.802 -5.474 -4.785 1.00 14.30 O ATOM 201 CB GLU A 17 24.971 -4.079 -5.773 1.00 4.32 C ATOM 202 CG GLU A 17 26.110 -3.607 -6.661 1.00 51.35 C ATOM 203 CD GLU A 17 26.543 -4.660 -7.663 1.00 4.41 C ATOM 204 OE1 GLU A 17 25.720 -5.538 -7.995 1.00 44.21 O ATOM 205 OE2 GLU A 17 27.707 -4.605 -8.114 1.00 54.44 O ATOM 0 H GLU A 17 23.329 -2.116 -7.515 1.00 44.14 H new ATOM 0 HA GLU A 17 23.557 -4.327 -7.371 1.00 71.34 H new ATOM 0 HB2 GLU A 17 25.023 -3.554 -4.819 1.00 4.32 H new ATOM 0 HB3 GLU A 17 25.103 -5.140 -5.560 1.00 4.32 H new ATOM 0 HG2 GLU A 17 25.801 -2.708 -7.195 1.00 51.35 H new ATOM 0 HG3 GLU A 17 26.961 -3.331 -6.038 1.00 51.35 H new ATOM 212 N GLY A 18 21.301 -3.998 -5.580 1.00 4.51 N ATOM 213 CA GLY A 18 20.215 -4.543 -4.788 1.00 33.30 C ATOM 214 C GLY A 18 20.554 -4.619 -3.313 1.00 33.25 C ATOM 215 O GLY A 18 20.008 -5.450 -2.586 1.00 1.04 O ATOM 0 H GLY A 18 21.045 -3.208 -6.172 1.00 4.51 H new ATOM 0 HA2 GLY A 18 19.327 -3.926 -4.922 1.00 33.30 H new ATOM 0 HA3 GLY A 18 19.968 -5.540 -5.153 1.00 33.30 H new ATOM 219 N ILE A 19 21.457 -3.752 -2.869 1.00 43.34 N ATOM 220 CA ILE A 19 21.868 -3.725 -1.471 1.00 43.22 C ATOM 221 C ILE A 19 20.766 -3.154 -0.585 1.00 63.11 C ATOM 222 O ILE A 19 20.703 -3.444 0.609 1.00 74.12 O ATOM 223 CB ILE A 19 23.150 -2.893 -1.277 1.00 60.20 C ATOM 224 CG1 ILE A 19 24.290 -3.469 -2.119 1.00 63.21 C ATOM 225 CG2 ILE A 19 23.538 -2.854 0.194 1.00 50.45 C ATOM 226 CD1 ILE A 19 25.404 -2.481 -2.385 1.00 52.34 C ATOM 0 H ILE A 19 21.918 -3.058 -3.458 1.00 43.34 H new ATOM 0 HA ILE A 19 22.067 -4.757 -1.180 1.00 43.22 H new ATOM 0 HB ILE A 19 22.958 -1.873 -1.609 1.00 60.20 H new ATOM 0 HG12 ILE A 19 24.702 -4.340 -1.610 1.00 63.21 H new ATOM 0 HG13 ILE A 19 23.888 -3.816 -3.071 1.00 63.21 H new ATOM 0 HG21 ILE A 19 24.446 -2.263 0.315 1.00 50.45 H new ATOM 0 HG22 ILE A 19 22.731 -2.403 0.771 1.00 50.45 H new ATOM 0 HG23 ILE A 19 23.716 -3.869 0.550 1.00 50.45 H new ATOM 0 HD11 ILE A 19 26.177 -2.958 -2.987 1.00 52.34 H new ATOM 0 HD12 ILE A 19 25.006 -1.620 -2.922 1.00 52.34 H new ATOM 0 HD13 ILE A 19 25.833 -2.152 -1.438 1.00 52.34 H new ATOM 238 N GLY A 20 19.898 -2.341 -1.179 1.00 71.23 N ATOM 239 CA GLY A 20 18.808 -1.744 -0.430 1.00 4.33 C ATOM 240 C GLY A 20 17.555 -1.573 -1.265 1.00 42.50 C ATOM 241 O GLY A 20 16.983 -0.484 -1.322 1.00 60.12 O ATOM 0 H GLY A 20 19.930 -2.085 -2.166 1.00 71.23 H new ATOM 0 HA2 GLY A 20 18.582 -2.367 0.435 1.00 4.33 H new ATOM 0 HA3 GLY A 20 19.122 -0.772 -0.049 1.00 4.33 H new ATOM 245 N SER A 21 17.128 -2.650 -1.916 1.00 42.32 N ATOM 246 CA SER A 21 15.938 -2.613 -2.757 1.00 53.54 C ATOM 247 C SER A 21 14.686 -2.381 -1.917 1.00 34.22 C ATOM 248 O SER A 21 13.817 -1.588 -2.281 1.00 53.32 O ATOM 249 CB SER A 21 15.803 -3.917 -3.545 1.00 70.11 C ATOM 250 OG SER A 21 15.585 -5.016 -2.678 1.00 31.32 O ATOM 0 H SER A 21 17.589 -3.559 -1.877 1.00 42.32 H new ATOM 0 HA SER A 21 16.044 -1.784 -3.457 1.00 53.54 H new ATOM 0 HB2 SER A 21 14.975 -3.836 -4.250 1.00 70.11 H new ATOM 0 HB3 SER A 21 16.706 -4.086 -4.132 1.00 70.11 H new ATOM 0 HG SER A 21 15.500 -5.837 -3.206 1.00 31.32 H new ATOM 255 N LEU A 22 14.600 -3.080 -0.790 1.00 40.51 N ATOM 256 CA LEU A 22 13.455 -2.952 0.104 1.00 14.53 C ATOM 257 C LEU A 22 13.298 -1.513 0.586 1.00 52.32 C ATOM 258 O LEU A 22 12.222 -1.108 1.026 1.00 32.02 O ATOM 259 CB LEU A 22 13.612 -3.888 1.303 1.00 35.43 C ATOM 260 CG LEU A 22 13.291 -5.362 1.050 1.00 14.23 C ATOM 261 CD1 LEU A 22 13.972 -6.242 2.087 1.00 74.13 C ATOM 262 CD2 LEU A 22 11.786 -5.589 1.060 1.00 30.35 C ATOM 0 H LEU A 22 15.310 -3.741 -0.474 1.00 40.51 H new ATOM 0 HA LEU A 22 12.559 -3.230 -0.452 1.00 14.53 H new ATOM 0 HB2 LEU A 22 14.639 -3.817 1.662 1.00 35.43 H new ATOM 0 HB3 LEU A 22 12.968 -3.529 2.106 1.00 35.43 H new ATOM 0 HG LEU A 22 13.673 -5.634 0.066 1.00 14.23 H new ATOM 0 HD11 LEU A 22 13.732 -7.287 1.891 1.00 74.13 H new ATOM 0 HD12 LEU A 22 15.051 -6.101 2.032 1.00 74.13 H new ATOM 0 HD13 LEU A 22 13.621 -5.970 3.082 1.00 74.13 H new ATOM 0 HD21 LEU A 22 11.576 -6.643 0.878 1.00 30.35 H new ATOM 0 HD22 LEU A 22 11.381 -5.300 2.030 1.00 30.35 H new ATOM 0 HD23 LEU A 22 11.322 -4.987 0.279 1.00 30.35 H new ATOM 274 N VAL A 23 14.378 -0.743 0.497 1.00 61.21 N ATOM 275 CA VAL A 23 14.360 0.652 0.920 1.00 20.22 C ATOM 276 C VAL A 23 13.802 1.552 -0.177 1.00 23.23 C ATOM 277 O VAL A 23 13.497 2.720 0.059 1.00 4.04 O ATOM 278 CB VAL A 23 15.770 1.141 1.303 1.00 73.42 C ATOM 279 CG1 VAL A 23 15.703 2.526 1.928 1.00 23.42 C ATOM 280 CG2 VAL A 23 16.438 0.152 2.246 1.00 1.02 C ATOM 0 H VAL A 23 15.277 -1.062 0.135 1.00 61.21 H new ATOM 0 HA VAL A 23 13.714 0.709 1.796 1.00 20.22 H new ATOM 0 HB VAL A 23 16.372 1.207 0.397 1.00 73.42 H new ATOM 0 HG11 VAL A 23 16.708 2.855 2.192 1.00 23.42 H new ATOM 0 HG12 VAL A 23 15.268 3.226 1.215 1.00 23.42 H new ATOM 0 HG13 VAL A 23 15.085 2.491 2.825 1.00 23.42 H new ATOM 0 HG21 VAL A 23 17.433 0.513 2.506 1.00 1.02 H new ATOM 0 HG22 VAL A 23 15.840 0.052 3.152 1.00 1.02 H new ATOM 0 HG23 VAL A 23 16.521 -0.818 1.757 1.00 1.02 H new ATOM 290 N GLY A 24 13.671 0.999 -1.379 1.00 32.32 N ATOM 291 CA GLY A 24 13.149 1.765 -2.495 1.00 43.51 C ATOM 292 C GLY A 24 11.885 1.161 -3.073 1.00 12.40 C ATOM 293 O GLY A 24 10.795 1.713 -2.915 1.00 30.33 O ATOM 0 H GLY A 24 13.917 0.034 -1.600 1.00 32.32 H new ATOM 0 HA2 GLY A 24 12.944 2.784 -2.168 1.00 43.51 H new ATOM 0 HA3 GLY A 24 13.908 1.827 -3.275 1.00 43.51 H new ATOM 297 N THR A 25 12.028 0.025 -3.747 1.00 64.34 N ATOM 298 CA THR A 25 10.890 -0.653 -4.354 1.00 34.44 C ATOM 299 C THR A 25 9.768 -0.856 -3.342 1.00 31.15 C ATOM 300 O THR A 25 8.589 -0.777 -3.684 1.00 35.11 O ATOM 301 CB THR A 25 11.295 -2.021 -4.935 1.00 35.10 C ATOM 302 OG1 THR A 25 11.528 -2.955 -3.874 1.00 55.45 O ATOM 303 CG2 THR A 25 12.546 -1.896 -5.791 1.00 74.14 C ATOM 0 H THR A 25 12.922 -0.446 -3.886 1.00 64.34 H new ATOM 0 HA THR A 25 10.536 -0.014 -5.163 1.00 34.44 H new ATOM 0 HB THR A 25 10.479 -2.381 -5.562 1.00 35.10 H new ATOM 0 HG1 THR A 25 12.246 -2.622 -3.297 1.00 55.45 H new ATOM 0 HG21 THR A 25 12.813 -2.874 -6.190 1.00 74.14 H new ATOM 0 HG22 THR A 25 12.356 -1.207 -6.614 1.00 74.14 H new ATOM 0 HG23 THR A 25 13.367 -1.516 -5.182 1.00 74.14 H new ATOM 310 N ALA A 26 10.143 -1.117 -2.094 1.00 21.14 N ATOM 311 CA ALA A 26 9.168 -1.328 -1.031 1.00 70.30 C ATOM 312 C ALA A 26 8.725 -0.003 -0.421 1.00 54.34 C ATOM 313 O ALA A 26 7.644 0.094 0.161 1.00 71.25 O ATOM 314 CB ALA A 26 9.746 -2.238 0.043 1.00 62.13 C ATOM 0 H ALA A 26 11.115 -1.187 -1.794 1.00 21.14 H new ATOM 0 HA ALA A 26 8.292 -1.809 -1.466 1.00 70.30 H new ATOM 0 HB1 ALA A 26 9.007 -2.387 0.830 1.00 62.13 H new ATOM 0 HB2 ALA A 26 10.006 -3.201 -0.397 1.00 62.13 H new ATOM 0 HB3 ALA A 26 10.640 -1.779 0.466 1.00 62.13 H new ATOM 320 N PHE A 27 9.566 1.017 -0.558 1.00 30.23 N ATOM 321 CA PHE A 27 9.261 2.337 -0.019 1.00 22.05 C ATOM 322 C PHE A 27 7.883 2.806 -0.476 1.00 1.32 C ATOM 323 O PHE A 27 7.203 3.554 0.228 1.00 45.42 O ATOM 324 CB PHE A 27 10.326 3.347 -0.452 1.00 60.40 C ATOM 325 CG PHE A 27 10.488 4.494 0.503 1.00 3.14 C ATOM 326 CD1 PHE A 27 11.271 4.362 1.639 1.00 32.11 C ATOM 327 CD2 PHE A 27 9.858 5.705 0.266 1.00 71.11 C ATOM 328 CE1 PHE A 27 11.423 5.416 2.520 1.00 34.02 C ATOM 329 CE2 PHE A 27 10.006 6.763 1.143 1.00 23.41 C ATOM 330 CZ PHE A 27 10.789 6.618 2.272 1.00 34.43 C ATOM 0 H PHE A 27 10.464 0.955 -1.038 1.00 30.23 H new ATOM 0 HA PHE A 27 9.259 2.266 1.069 1.00 22.05 H new ATOM 0 HB2 PHE A 27 11.282 2.833 -0.556 1.00 60.40 H new ATOM 0 HB3 PHE A 27 10.066 3.738 -1.436 1.00 60.40 H new ATOM 0 HD1 PHE A 27 11.768 3.424 1.838 1.00 32.11 H new ATOM 0 HD2 PHE A 27 9.244 5.824 -0.614 1.00 71.11 H new ATOM 0 HE1 PHE A 27 12.037 5.300 3.401 1.00 34.02 H new ATOM 0 HE2 PHE A 27 9.510 7.702 0.946 1.00 23.41 H new ATOM 0 HZ PHE A 27 10.905 7.443 2.959 1.00 34.43 H new HETATM 340 N DTH A 28 7.476 2.362 -1.661 1.00 22.21 N HETATM 341 CA DTH A 28 6.180 2.735 -2.213 1.00 61.22 C HETATM 342 CB DTH A 28 6.165 4.207 -2.665 1.00 52.24 C HETATM 343 CG2 DTH A 28 7.421 4.544 -3.455 1.00 11.04 C HETATM 344 OG1 DTH A 28 6.066 5.069 -1.526 1.00 31.32 O HETATM 345 C DTH A 28 5.066 2.516 -1.196 1.00 74.35 C HETATM 346 O DTH A 28 4.070 3.241 -1.185 1.00 4.53 O HETATM 0 HG23 DTH A 28 8.299 4.378 -2.831 1.00 11.04 H new HETATM 0 HG22 DTH A 28 7.478 3.907 -4.338 1.00 11.04 H new HETATM 0 HG21 DTH A 28 7.387 5.589 -3.763 1.00 11.04 H new HETATM 0 HG1 DTH A 28 6.391 4.598 -0.730 1.00 31.32 H new HETATM 0 HB DTH A 28 5.299 4.357 -3.309 1.00 52.24 H new ATOM 353 N LEU A 29 5.238 1.511 -0.345 1.00 14.14 N ATOM 354 CA LEU A 29 4.245 1.196 0.677 1.00 70.41 C ATOM 355 C LEU A 29 4.396 2.115 1.885 1.00 73.31 C ATOM 356 O LEU A 29 4.792 1.678 2.965 1.00 74.34 O ATOM 357 CB LEU A 29 4.379 -0.265 1.113 1.00 41.53 C ATOM 358 CG LEU A 29 3.741 -1.302 0.189 1.00 71.25 C ATOM 359 CD1 LEU A 29 4.173 -2.706 0.583 1.00 45.24 C ATOM 360 CD2 LEU A 29 2.224 -1.181 0.218 1.00 62.50 C ATOM 0 H LEU A 29 6.055 0.900 -0.342 1.00 14.14 H new ATOM 0 HA LEU A 29 3.255 1.351 0.247 1.00 70.41 H new ATOM 0 HB2 LEU A 29 5.439 -0.498 1.211 1.00 41.53 H new ATOM 0 HB3 LEU A 29 3.937 -0.370 2.104 1.00 41.53 H new ATOM 0 HG LEU A 29 4.081 -1.112 -0.829 1.00 71.25 H new ATOM 0 HD11 LEU A 29 3.709 -3.431 -0.086 1.00 45.24 H new ATOM 0 HD12 LEU A 29 5.257 -2.787 0.510 1.00 45.24 H new ATOM 0 HD13 LEU A 29 3.863 -2.908 1.608 1.00 45.24 H new ATOM 0 HD21 LEU A 29 1.787 -1.927 -0.446 1.00 62.50 H new ATOM 0 HD22 LEU A 29 1.865 -1.345 1.234 1.00 62.50 H new ATOM 0 HD23 LEU A 29 1.932 -0.185 -0.114 1.00 62.50 H new ATOM 372 N GLY A 30 4.075 3.391 1.695 1.00 51.01 N ATOM 373 CA GLY A 30 4.179 4.351 2.778 1.00 43.30 C ATOM 374 C GLY A 30 3.382 5.613 2.513 1.00 31.12 C ATOM 375 O GLY A 30 3.088 6.374 3.435 1.00 43.44 O ATOM 0 H GLY A 30 3.745 3.777 0.810 1.00 51.01 H new ATOM 0 HA2 GLY A 30 3.829 3.891 3.702 1.00 43.30 H new ATOM 0 HA3 GLY A 30 5.227 4.612 2.929 1.00 43.30 H new TER 379 GLY A 30