USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 239 hydrogens (30 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 1 ABA HB3 : A 1 ABA CB : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBU H2 : A 2 DBU N : A 1 ABA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H2 : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 15 DHA H2 : A 15 DHA N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 30 DBU H2 : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 30 DBU H : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL HB1 : A 34 DAL CB : A 38 CYS SG :(H bumps) USER MOD NoAdj-H: A 34 DAL H2 : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL H : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD Single : A 27 THR OG1 : rot -12:sc= 0.78 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 13.171 -9.780 -11.207 1.00 0.00 N HETATM 2 CA ABA A 1 13.859 -9.181 -10.026 1.00 0.00 C HETATM 3 C ABA A 1 14.939 -8.213 -10.506 1.00 0.00 C HETATM 4 O ABA A 1 14.687 -7.018 -10.658 1.00 0.00 O HETATM 5 CB ABA A 1 14.477 -10.293 -9.167 1.00 0.00 C HETATM 6 CG ABA A 1 13.781 -11.625 -9.462 1.00 0.00 C HETATM 0 HN2 ABA A 1 12.417 -10.453 -11.071 1.00 0.00 H new HETATM 0 HG3 ABA A 1 13.904 -11.874 -10.516 1.00 0.00 H new HETATM 0 HG2 ABA A 1 12.719 -11.540 -9.231 1.00 0.00 H new HETATM 0 HG1 ABA A 1 14.224 -12.410 -8.849 1.00 0.00 H new HETATM 0 HB2 ABA A 1 15.544 -10.376 -9.376 1.00 0.00 H new HETATM 0 HA ABA A 1 13.138 -8.634 -9.419 1.00 0.00 H new HETATM 0 H ABA A 1 13.455 -9.516 -12.151 1.00 0.00 H new HETATM 15 N DBU A 2 16.137 -8.728 -10.750 1.00 0.00 N HETATM 16 CA DBU A 2 17.181 -7.897 -11.201 1.00 0.00 C HETATM 17 CB DBU A 2 18.053 -8.122 -12.270 1.00 0.00 C HETATM 18 CG DBU A 2 18.031 -9.342 -13.160 1.00 0.00 C HETATM 19 C DBU A 2 17.311 -6.633 -10.381 1.00 0.00 C HETATM 20 O DBU A 2 17.613 -6.691 -9.189 1.00 0.00 O HETATM 0 HG3 DBU A 2 18.197 -10.235 -12.557 1.00 0.00 H new HETATM 0 HG2 DBU A 2 17.063 -9.413 -13.656 1.00 0.00 H new HETATM 0 HG1 DBU A 2 18.817 -9.259 -13.910 1.00 0.00 H new HETATM 0 HB DBU A 2 18.805 -7.360 -12.477 1.00 0.00 H new HETATM 0 H DBU A 2 15.949 -9.612 -11.222 1.00 0.00 H new ATOM 26 N PRO A 3 17.104 -5.490 -10.981 1.00 0.00 N ATOM 27 CA PRO A 3 17.209 -4.174 -10.283 1.00 0.00 C ATOM 28 C PRO A 3 16.323 -4.095 -9.040 1.00 0.00 C ATOM 29 O PRO A 3 16.778 -3.701 -7.966 1.00 0.00 O ATOM 30 CB PRO A 3 16.734 -3.177 -11.342 1.00 0.00 C ATOM 31 CG PRO A 3 16.952 -3.844 -12.649 1.00 0.00 C ATOM 32 CD PRO A 3 16.741 -5.325 -12.392 1.00 0.00 C ATOM 0 HA PRO A 3 18.219 -3.987 -9.919 1.00 0.00 H new ATOM 0 HB2 PRO A 3 15.682 -2.927 -11.201 1.00 0.00 H new ATOM 0 HB3 PRO A 3 17.294 -2.244 -11.280 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.254 -3.473 -13.400 1.00 0.00 H new ATOM 0 HG3 PRO A 3 17.957 -3.651 -13.025 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.708 -5.620 -12.576 1.00 0.00 H new ATOM 0 HD3 PRO A 3 17.368 -5.937 -13.041 1.00 0.00 H new ATOM 40 N VAL A 4 15.055 -4.473 -9.192 1.00 0.00 N ATOM 41 CA VAL A 4 14.121 -4.438 -8.073 1.00 0.00 C ATOM 42 C VAL A 4 14.548 -5.423 -6.992 1.00 0.00 C ATOM 43 O VAL A 4 14.469 -5.127 -5.800 1.00 0.00 O ATOM 44 CB VAL A 4 12.706 -4.772 -8.553 1.00 0.00 C ATOM 45 CG1 VAL A 4 12.141 -3.590 -9.341 1.00 0.00 C ATOM 46 CG2 VAL A 4 12.750 -6.001 -9.460 1.00 0.00 C ATOM 0 H VAL A 4 14.656 -4.804 -10.070 1.00 0.00 H new ATOM 0 HA VAL A 4 14.125 -3.432 -7.653 1.00 0.00 H new ATOM 0 HB VAL A 4 12.073 -4.975 -7.689 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.134 -3.828 -9.682 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.108 -2.708 -8.701 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.778 -3.389 -10.202 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.742 -6.238 -9.801 1.00 0.00 H new ATOM 0 HG22 VAL A 4 13.386 -5.795 -10.321 1.00 0.00 H new ATOM 0 HG23 VAL A 4 13.154 -6.848 -8.906 1.00 0.00 H new ATOM 56 N CYS A 5 15.002 -6.596 -7.417 1.00 0.00 N ATOM 57 CA CYS A 5 15.442 -7.618 -6.476 1.00 0.00 C ATOM 58 C CYS A 5 16.666 -7.143 -5.700 1.00 0.00 C ATOM 59 O CYS A 5 16.773 -7.364 -4.494 1.00 0.00 O ATOM 60 CB CYS A 5 15.772 -8.911 -7.222 1.00 0.00 C ATOM 61 SG CYS A 5 14.263 -9.892 -7.417 1.00 0.00 S ATOM 0 H CYS A 5 15.075 -6.862 -8.399 1.00 0.00 H new ATOM 0 HA CYS A 5 14.633 -7.807 -5.770 1.00 0.00 H new ATOM 0 HB2 CYS A 5 16.199 -8.682 -8.198 1.00 0.00 H new ATOM 0 HB3 CYS A 5 16.521 -9.481 -6.672 1.00 0.00 H new ATOM 66 N ALA A 6 17.587 -6.491 -6.400 1.00 0.00 N ATOM 67 CA ALA A 6 18.801 -5.991 -5.766 1.00 0.00 C ATOM 68 C ALA A 6 18.469 -4.933 -4.717 1.00 0.00 C ATOM 69 O ALA A 6 19.082 -4.890 -3.651 1.00 0.00 O ATOM 70 CB ALA A 6 19.731 -5.389 -6.821 1.00 0.00 C ATOM 0 H ALA A 6 17.518 -6.297 -7.399 1.00 0.00 H new ATOM 0 HA ALA A 6 19.298 -6.827 -5.274 1.00 0.00 H new ATOM 0 HB1 ALA A 6 20.636 -5.018 -6.339 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.996 -6.154 -7.551 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.225 -4.566 -7.325 1.00 0.00 H new ATOM 76 N VAL A 7 17.495 -4.083 -5.025 1.00 0.00 N ATOM 77 CA VAL A 7 17.094 -3.034 -4.101 1.00 0.00 C ATOM 78 C VAL A 7 16.543 -3.638 -2.812 1.00 0.00 C ATOM 79 O VAL A 7 16.895 -3.208 -1.714 1.00 0.00 O ATOM 80 CB VAL A 7 16.029 -2.156 -4.756 1.00 0.00 C ATOM 81 CG1 VAL A 7 15.450 -1.205 -3.716 1.00 0.00 C ATOM 82 CG2 VAL A 7 16.659 -1.345 -5.891 1.00 0.00 C ATOM 0 H VAL A 7 16.973 -4.101 -5.901 1.00 0.00 H new ATOM 0 HA VAL A 7 17.967 -2.429 -3.856 1.00 0.00 H new ATOM 0 HB VAL A 7 15.236 -2.786 -5.158 1.00 0.00 H new ATOM 0 HG11 VAL A 7 14.690 -0.577 -4.180 1.00 0.00 H new ATOM 0 HG12 VAL A 7 15.001 -1.781 -2.907 1.00 0.00 H new ATOM 0 HG13 VAL A 7 16.245 -0.576 -3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.898 -0.719 -6.357 1.00 0.00 H new ATOM 0 HG22 VAL A 7 17.452 -0.714 -5.490 1.00 0.00 H new ATOM 0 HG23 VAL A 7 17.076 -2.024 -6.635 1.00 0.00 H new ATOM 92 N ALA A 8 15.681 -4.640 -2.956 1.00 0.00 N ATOM 93 CA ALA A 8 15.092 -5.298 -1.796 1.00 0.00 C ATOM 94 C ALA A 8 16.162 -6.033 -0.993 1.00 0.00 C ATOM 95 O ALA A 8 16.132 -6.041 0.237 1.00 0.00 O ATOM 96 CB ALA A 8 14.016 -6.289 -2.246 1.00 0.00 C ATOM 0 H ALA A 8 15.377 -5.011 -3.856 1.00 0.00 H new ATOM 0 HA ALA A 8 14.640 -4.535 -1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.582 -6.776 -1.373 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.236 -5.757 -2.790 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.463 -7.041 -2.896 1.00 0.00 H new ATOM 102 N ALA A 9 17.105 -6.650 -1.698 1.00 0.00 N ATOM 103 CA ALA A 9 18.179 -7.385 -1.041 1.00 0.00 C ATOM 104 C ALA A 9 19.063 -6.440 -0.233 1.00 0.00 C ATOM 105 O ALA A 9 19.526 -6.785 0.854 1.00 0.00 O ATOM 106 CB ALA A 9 19.028 -8.115 -2.084 1.00 0.00 C ATOM 0 H ALA A 9 17.147 -6.656 -2.717 1.00 0.00 H new ATOM 0 HA ALA A 9 17.732 -8.112 -0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.828 -8.661 -1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 9 18.402 -8.814 -2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.460 -7.390 -2.774 1.00 0.00 H new HETATM 112 N DBU A 10 19.293 -5.248 -0.773 1.00 0.00 N HETATM 113 CA DBU A 10 20.095 -4.290 -0.120 1.00 0.00 C HETATM 114 CB DBU A 10 21.314 -3.739 -0.535 1.00 0.00 C HETATM 115 CG DBU A 10 22.028 -4.087 -1.818 1.00 0.00 C HETATM 116 C DBU A 10 19.462 -3.874 1.186 1.00 0.00 C HETATM 117 O DBU A 10 20.088 -3.902 2.245 1.00 0.00 O HETATM 0 HG3 DBU A 10 22.262 -5.152 -1.827 1.00 0.00 H new HETATM 0 HG2 DBU A 10 21.387 -3.849 -2.667 1.00 0.00 H new HETATM 0 HG1 DBU A 10 22.951 -3.512 -1.888 1.00 0.00 H new HETATM 0 HB DBU A 10 21.782 -3.003 0.118 1.00 0.00 H new ATOM 123 N ALA A 11 18.195 -3.483 1.107 1.00 0.00 N ATOM 124 CA ALA A 11 17.463 -3.056 2.295 1.00 0.00 C ATOM 125 C ALA A 11 17.316 -4.211 3.278 1.00 0.00 C ATOM 126 O ALA A 11 17.403 -4.022 4.492 1.00 0.00 O ATOM 127 CB ALA A 11 16.078 -2.541 1.897 1.00 0.00 C ATOM 0 H ALA A 11 17.657 -3.453 0.241 1.00 0.00 H new ATOM 0 HA ALA A 11 18.024 -2.255 2.776 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.538 -2.224 2.789 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.186 -1.695 1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.523 -3.337 1.400 1.00 0.00 H new ATOM 133 N ALA A 12 17.089 -5.409 2.748 1.00 0.00 N ATOM 134 CA ALA A 12 16.930 -6.589 3.591 1.00 0.00 C ATOM 135 C ALA A 12 18.217 -6.880 4.358 1.00 0.00 C ATOM 136 O ALA A 12 18.181 -7.260 5.528 1.00 0.00 O ATOM 137 CB ALA A 12 16.563 -7.799 2.730 1.00 0.00 C ATOM 0 H ALA A 12 17.011 -5.588 1.747 1.00 0.00 H new ATOM 0 HA ALA A 12 16.131 -6.395 4.307 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.446 -8.676 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.627 -7.603 2.207 1.00 0.00 H new ATOM 0 HB3 ALA A 12 17.354 -7.981 2.003 1.00 0.00 H new ATOM 143 N ALA A 13 19.352 -6.698 3.691 1.00 0.00 N ATOM 144 CA ALA A 13 20.645 -6.943 4.320 1.00 0.00 C ATOM 145 C ALA A 13 20.873 -5.971 5.472 1.00 0.00 C ATOM 146 O ALA A 13 21.432 -6.337 6.509 1.00 0.00 O ATOM 147 CB ALA A 13 21.763 -6.789 3.288 1.00 0.00 C ATOM 0 H ALA A 13 19.403 -6.384 2.722 1.00 0.00 H new ATOM 0 HA ALA A 13 20.652 -7.960 4.713 1.00 0.00 H new ATOM 0 HB1 ALA A 13 22.726 -6.973 3.764 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.614 -7.506 2.481 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.747 -5.778 2.882 1.00 0.00 H new ATOM 153 N ALA A 14 20.438 -4.731 5.284 1.00 0.00 N ATOM 154 CA ALA A 14 20.601 -3.713 6.315 1.00 0.00 C ATOM 155 C ALA A 14 19.814 -4.088 7.566 1.00 0.00 C ATOM 156 O ALA A 14 20.262 -3.839 8.682 1.00 0.00 O ATOM 157 CB ALA A 14 20.126 -2.358 5.795 1.00 0.00 C ATOM 0 H ALA A 14 19.974 -4.408 4.435 1.00 0.00 H new ATOM 0 HA ALA A 14 21.659 -3.649 6.571 1.00 0.00 H new ATOM 0 HB1 ALA A 14 20.252 -1.605 6.573 1.00 0.00 H new ATOM 0 HB2 ALA A 14 20.713 -2.078 4.920 1.00 0.00 H new ATOM 0 HB3 ALA A 14 19.073 -2.423 5.520 1.00 0.00 H new HETATM 162 N DHA A 15 18.640 -4.684 7.372 1.00 0.00 N HETATM 163 CA DHA A 15 17.832 -5.073 8.463 1.00 0.00 C HETATM 164 CB DHA A 15 16.447 -5.264 8.502 1.00 0.00 C HETATM 165 C DHA A 15 18.679 -5.284 9.696 1.00 0.00 C HETATM 166 O DHA A 15 18.462 -4.675 10.745 1.00 0.00 O HETATM 0 HB2 DHA A 15 15.965 -5.568 9.431 1.00 0.00 H new HETATM 0 HB1 DHA A 15 15.850 -5.109 7.603 1.00 0.00 H new HETATM 0 H DHA A 15 18.216 -4.503 6.462 1.00 0.00 H new ATOM 170 N ALA A 16 19.672 -6.157 9.560 1.00 0.00 N ATOM 171 CA ALA A 16 20.577 -6.446 10.666 1.00 0.00 C ATOM 172 C ALA A 16 21.790 -5.517 10.631 1.00 0.00 C ATOM 173 O ALA A 16 22.095 -4.842 11.614 1.00 0.00 O ATOM 174 CB ALA A 16 21.044 -7.902 10.596 1.00 0.00 C ATOM 0 H ALA A 16 19.869 -6.673 8.702 1.00 0.00 H new ATOM 0 HA ALA A 16 20.038 -6.282 11.599 1.00 0.00 H new ATOM 0 HB1 ALA A 16 21.719 -8.108 11.426 1.00 0.00 H new ATOM 0 HB2 ALA A 16 20.181 -8.564 10.658 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.565 -8.072 9.654 1.00 0.00 H new ATOM 180 N ALA A 17 22.485 -5.494 9.493 1.00 0.00 N ATOM 181 CA ALA A 17 23.672 -4.653 9.347 1.00 0.00 C ATOM 182 C ALA A 17 23.333 -3.183 9.574 1.00 0.00 C ATOM 183 O ALA A 17 24.000 -2.493 10.345 1.00 0.00 O ATOM 184 CB ALA A 17 24.262 -4.831 7.948 1.00 0.00 C ATOM 0 H ALA A 17 22.249 -6.043 8.666 1.00 0.00 H new ATOM 0 HA ALA A 17 24.401 -4.959 10.097 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.146 -4.202 7.843 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.539 -5.875 7.800 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.522 -4.543 7.202 1.00 0.00 H new ATOM 190 N CYS A 18 22.287 -2.712 8.907 1.00 0.00 N ATOM 191 CA CYS A 18 21.862 -1.328 9.049 1.00 0.00 C ATOM 192 C CYS A 18 21.457 -1.041 10.491 1.00 0.00 C ATOM 193 O CYS A 18 21.761 0.021 11.032 1.00 0.00 O ATOM 194 CB CYS A 18 20.678 -1.055 8.121 1.00 0.00 C ATOM 195 SG CYS A 18 21.239 -1.064 6.399 1.00 0.00 S ATOM 0 H CYS A 18 21.720 -3.266 8.265 1.00 0.00 H new ATOM 0 HA CYS A 18 22.694 -0.677 8.781 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.907 -1.812 8.267 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.229 -0.092 8.362 1.00 0.00 H new ATOM 200 N GLY A 19 20.774 -1.998 11.108 1.00 0.00 N ATOM 201 CA GLY A 19 20.340 -1.835 12.489 1.00 0.00 C ATOM 202 C GLY A 19 21.542 -1.722 13.422 1.00 0.00 C ATOM 203 O GLY A 19 21.606 -0.824 14.262 1.00 0.00 O ATOM 0 H GLY A 19 20.511 -2.885 10.679 1.00 0.00 H new ATOM 0 HA2 GLY A 19 19.719 -0.943 12.578 1.00 0.00 H new ATOM 0 HA3 GLY A 19 19.723 -2.684 12.784 1.00 0.00 H new ATOM 207 N TRP A 20 22.493 -2.640 13.267 1.00 0.00 N ATOM 208 CA TRP A 20 23.691 -2.632 14.100 1.00 0.00 C ATOM 209 C TRP A 20 24.537 -1.397 13.819 1.00 0.00 C ATOM 210 O TRP A 20 25.035 -0.749 14.740 1.00 0.00 O ATOM 211 CB TRP A 20 24.518 -3.893 13.842 1.00 0.00 C ATOM 212 CG TRP A 20 23.788 -5.085 14.369 1.00 0.00 C ATOM 213 CD1 TRP A 20 23.210 -6.043 13.607 1.00 0.00 C ATOM 214 CD2 TRP A 20 23.537 -5.466 15.752 1.00 0.00 C ATOM 215 NE1 TRP A 20 22.630 -6.983 14.438 1.00 0.00 N ATOM 216 CE2 TRP A 20 22.802 -6.672 15.755 1.00 0.00 C ATOM 217 CE3 TRP A 20 23.870 -4.894 16.991 1.00 0.00 C ATOM 218 CZ2 TRP A 20 22.411 -7.290 16.927 1.00 0.00 C ATOM 219 CZ3 TRP A 20 23.473 -5.521 18.185 1.00 0.00 C ATOM 220 CH2 TRP A 20 22.743 -6.719 18.145 1.00 0.00 C ATOM 0 H TRP A 20 22.458 -3.392 12.579 1.00 0.00 H new ATOM 0 HA TRP A 20 23.380 -2.611 15.145 1.00 0.00 H new ATOM 0 HB2 TRP A 20 24.701 -4.008 12.774 1.00 0.00 H new ATOM 0 HB3 TRP A 20 25.492 -3.807 14.324 1.00 0.00 H new ATOM 0 HD1 TRP A 20 23.203 -6.069 12.527 1.00 0.00 H new ATOM 0 HE1 TRP A 20 22.133 -7.810 14.106 1.00 0.00 H new ATOM 0 HE3 TRP A 20 24.431 -3.972 17.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 21.850 -8.212 16.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 23.731 -5.079 19.136 1.00 0.00 H new ATOM 0 HH2 TRP A 20 22.440 -7.197 19.065 1.00 0.00 H new ATOM 231 N VAL A 21 24.695 -1.076 12.541 1.00 0.00 N ATOM 232 CA VAL A 21 25.479 0.084 12.149 1.00 0.00 C ATOM 233 C VAL A 21 24.635 1.352 12.238 1.00 0.00 C ATOM 234 O VAL A 21 23.519 1.404 11.722 1.00 0.00 O ATOM 235 CB VAL A 21 25.983 -0.098 10.721 1.00 0.00 C ATOM 236 CG1 VAL A 21 26.610 1.207 10.240 1.00 0.00 C ATOM 237 CG2 VAL A 21 27.039 -1.205 10.689 1.00 0.00 C ATOM 0 H VAL A 21 24.293 -1.600 11.764 1.00 0.00 H new ATOM 0 HA VAL A 21 26.328 0.180 12.826 1.00 0.00 H new ATOM 0 HB VAL A 21 25.150 -0.370 10.072 1.00 0.00 H new ATOM 0 HG11 VAL A 21 26.972 1.082 9.219 1.00 0.00 H new ATOM 0 HG12 VAL A 21 25.863 2.001 10.266 1.00 0.00 H new ATOM 0 HG13 VAL A 21 27.443 1.472 10.891 1.00 0.00 H new ATOM 0 HG21 VAL A 21 27.399 -1.335 9.668 1.00 0.00 H new ATOM 0 HG22 VAL A 21 27.873 -0.931 11.336 1.00 0.00 H new ATOM 0 HG23 VAL A 21 26.599 -2.138 11.040 1.00 0.00 H new ATOM 247 N GLY A 22 25.178 2.373 12.895 1.00 0.00 N ATOM 248 CA GLY A 22 24.468 3.639 13.043 1.00 0.00 C ATOM 249 C GLY A 22 24.471 4.424 11.736 1.00 0.00 C ATOM 250 O GLY A 22 24.339 5.648 11.735 1.00 0.00 O ATOM 0 H GLY A 22 26.100 2.349 13.330 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.441 3.450 13.355 1.00 0.00 H new ATOM 0 HA3 GLY A 22 24.936 4.232 13.829 1.00 0.00 H new ATOM 254 N GLY A 23 24.625 3.711 10.625 1.00 0.00 N ATOM 255 CA GLY A 23 24.644 4.350 9.314 1.00 0.00 C ATOM 256 C GLY A 23 26.058 4.782 8.940 1.00 0.00 C ATOM 257 O GLY A 23 26.292 5.292 7.844 1.00 0.00 O ATOM 0 H GLY A 23 24.738 2.697 10.606 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.260 3.660 8.563 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.984 5.217 9.318 1.00 0.00 H new ATOM 261 N GLY A 24 26.998 4.575 9.856 1.00 0.00 N ATOM 262 CA GLY A 24 28.386 4.947 9.609 1.00 0.00 C ATOM 263 C GLY A 24 28.989 4.100 8.493 1.00 0.00 C ATOM 264 O GLY A 24 29.746 4.600 7.661 1.00 0.00 O ATOM 0 H GLY A 24 26.826 4.155 10.769 1.00 0.00 H new ATOM 0 HA2 GLY A 24 28.441 6.002 9.340 1.00 0.00 H new ATOM 0 HA3 GLY A 24 28.968 4.820 10.522 1.00 0.00 H new ATOM 268 N ILE A 25 28.652 2.815 8.486 1.00 0.00 N ATOM 269 CA ILE A 25 29.168 1.904 7.471 1.00 0.00 C ATOM 270 C ILE A 25 28.629 2.276 6.094 1.00 0.00 C ATOM 271 O ILE A 25 29.360 2.258 5.104 1.00 0.00 O ATOM 272 CB ILE A 25 28.765 0.467 7.816 1.00 0.00 C ATOM 273 CG1 ILE A 25 29.828 -0.497 7.286 1.00 0.00 C ATOM 274 CG2 ILE A 25 27.415 0.132 7.177 1.00 0.00 C ATOM 275 CD1 ILE A 25 29.866 -0.425 5.759 1.00 0.00 C ATOM 0 H ILE A 25 28.028 2.383 9.167 1.00 0.00 H new ATOM 0 HA ILE A 25 30.255 1.982 7.451 1.00 0.00 H new ATOM 0 HB ILE A 25 28.682 0.370 8.898 1.00 0.00 H new ATOM 0 HG12 ILE A 25 30.804 -0.240 7.697 1.00 0.00 H new ATOM 0 HG13 ILE A 25 29.604 -1.514 7.607 1.00 0.00 H new ATOM 0 HG21 ILE A 25 27.138 -0.892 7.428 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.655 0.817 7.553 1.00 0.00 H new ATOM 0 HG23 ILE A 25 27.490 0.232 6.094 1.00 0.00 H new ATOM 0 HD11 ILE A 25 30.623 -1.112 5.381 1.00 0.00 H new ATOM 0 HD12 ILE A 25 28.892 -0.703 5.357 1.00 0.00 H new ATOM 0 HD13 ILE A 25 30.110 0.591 5.449 1.00 0.00 H new ATOM 287 N PHE A 26 27.346 2.612 6.043 1.00 0.00 N ATOM 288 CA PHE A 26 26.713 2.986 4.784 1.00 0.00 C ATOM 289 C PHE A 26 27.394 4.213 4.187 1.00 0.00 C ATOM 290 O PHE A 26 27.693 4.249 2.995 1.00 0.00 O ATOM 291 CB PHE A 26 25.227 3.278 5.007 1.00 0.00 C ATOM 292 CG PHE A 26 24.583 3.645 3.690 1.00 0.00 C ATOM 293 CD1 PHE A 26 24.381 2.663 2.713 1.00 0.00 C ATOM 294 CD2 PHE A 26 24.186 4.966 3.449 1.00 0.00 C ATOM 295 CE1 PHE A 26 23.781 3.003 1.493 1.00 0.00 C ATOM 296 CE2 PHE A 26 23.588 5.305 2.230 1.00 0.00 C ATOM 297 CZ PHE A 26 23.385 4.324 1.252 1.00 0.00 C ATOM 0 H PHE A 26 26.727 2.633 6.853 1.00 0.00 H new ATOM 0 HA PHE A 26 26.814 2.153 4.088 1.00 0.00 H new ATOM 0 HB2 PHE A 26 24.734 2.405 5.434 1.00 0.00 H new ATOM 0 HB3 PHE A 26 25.109 4.093 5.722 1.00 0.00 H new ATOM 0 HD1 PHE A 26 24.687 1.644 2.899 1.00 0.00 H new ATOM 0 HD2 PHE A 26 24.341 5.723 4.204 1.00 0.00 H new ATOM 0 HE1 PHE A 26 23.624 2.246 0.739 1.00 0.00 H new ATOM 0 HE2 PHE A 26 23.283 6.324 2.044 1.00 0.00 H new ATOM 0 HZ PHE A 26 22.923 4.586 0.312 1.00 0.00 H new ATOM 307 N THR A 27 27.638 5.214 5.023 1.00 0.00 N ATOM 308 CA THR A 27 28.286 6.435 4.566 1.00 0.00 C ATOM 309 C THR A 27 29.724 6.150 4.145 1.00 0.00 C ATOM 310 O THR A 27 30.247 6.782 3.230 1.00 0.00 O ATOM 311 CB THR A 27 28.274 7.477 5.684 1.00 0.00 C ATOM 312 OG1 THR A 27 28.886 6.931 6.843 1.00 0.00 O ATOM 313 CG2 THR A 27 26.830 7.870 6.003 1.00 0.00 C ATOM 0 H THR A 27 27.399 5.205 6.014 1.00 0.00 H new ATOM 0 HA THR A 27 27.738 6.819 3.706 1.00 0.00 H new ATOM 0 HB THR A 27 28.825 8.361 5.364 1.00 0.00 H new ATOM 0 HG1 THR A 27 28.996 5.964 6.730 1.00 0.00 H new ATOM 0 HG21 THR A 27 26.823 8.613 6.800 1.00 0.00 H new ATOM 0 HG22 THR A 27 26.362 8.289 5.112 1.00 0.00 H new ATOM 0 HG23 THR A 27 26.275 6.988 6.324 1.00 0.00 H new ATOM 321 N GLY A 28 30.357 5.198 4.822 1.00 0.00 N ATOM 322 CA GLY A 28 31.735 4.845 4.504 1.00 0.00 C ATOM 323 C GLY A 28 31.836 4.226 3.113 1.00 0.00 C ATOM 324 O GLY A 28 32.741 4.550 2.343 1.00 0.00 O ATOM 0 H GLY A 28 29.944 4.663 5.586 1.00 0.00 H new ATOM 0 HA2 GLY A 28 32.363 5.734 4.556 1.00 0.00 H new ATOM 0 HA3 GLY A 28 32.115 4.143 5.246 1.00 0.00 H new ATOM 328 N VAL A 29 30.903 3.331 2.795 1.00 0.00 N ATOM 329 CA VAL A 29 30.901 2.673 1.495 1.00 0.00 C ATOM 330 C VAL A 29 30.662 3.687 0.377 1.00 0.00 C ATOM 331 O VAL A 29 31.315 3.642 -0.665 1.00 0.00 O ATOM 332 CB VAL A 29 29.815 1.593 1.462 1.00 0.00 C ATOM 333 CG1 VAL A 29 28.515 2.166 0.889 1.00 0.00 C ATOM 334 CG2 VAL A 29 30.286 0.430 0.593 1.00 0.00 C ATOM 0 H VAL A 29 30.145 3.048 3.416 1.00 0.00 H new ATOM 0 HA VAL A 29 31.875 2.210 1.338 1.00 0.00 H new ATOM 0 HB VAL A 29 29.629 1.244 2.478 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.751 1.388 0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.176 2.993 1.513 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.691 2.525 -0.125 1.00 0.00 H new ATOM 0 HG21 VAL A 29 29.515 -0.340 0.567 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.477 0.786 -0.419 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.203 0.013 1.010 1.00 0.00 H new HETATM 344 N DBU A 30 29.715 4.592 0.601 1.00 0.00 N HETATM 345 CA DBU A 30 29.390 5.580 -0.353 1.00 0.00 C HETATM 346 CB DBU A 30 28.286 5.612 -1.214 1.00 0.00 C HETATM 347 CG DBU A 30 27.202 4.564 -1.287 1.00 0.00 C HETATM 348 C DBU A 30 30.421 6.684 -0.361 1.00 0.00 C HETATM 349 O DBU A 30 30.784 7.229 -1.406 1.00 0.00 O HETATM 0 HG3 DBU A 30 27.643 3.602 -1.550 1.00 0.00 H new HETATM 0 HG2 DBU A 30 26.708 4.484 -0.319 1.00 0.00 H new HETATM 0 HG1 DBU A 30 26.472 4.848 -2.045 1.00 0.00 H new HETATM 0 HB DBU A 30 28.202 6.465 -1.888 1.00 0.00 H new ATOM 355 N VAL A 31 30.903 7.022 0.829 1.00 0.00 N ATOM 356 CA VAL A 31 31.907 8.062 0.961 1.00 0.00 C ATOM 357 C VAL A 31 33.238 7.609 0.364 1.00 0.00 C ATOM 358 O VAL A 31 33.881 8.352 -0.378 1.00 0.00 O ATOM 359 CB VAL A 31 32.092 8.415 2.434 1.00 0.00 C ATOM 360 CG1 VAL A 31 33.340 9.275 2.589 1.00 0.00 C ATOM 361 CG2 VAL A 31 30.874 9.200 2.928 1.00 0.00 C ATOM 0 H VAL A 31 30.615 6.593 1.708 1.00 0.00 H new ATOM 0 HA VAL A 31 31.568 8.943 0.416 1.00 0.00 H new ATOM 0 HB VAL A 31 32.198 7.501 3.018 1.00 0.00 H new ATOM 0 HG11 VAL A 31 33.478 9.531 3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 31 34.209 8.722 2.233 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.227 10.189 2.005 1.00 0.00 H new ATOM 0 HG21 VAL A 31 31.006 9.452 3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 31 30.771 10.116 2.346 1.00 0.00 H new ATOM 0 HG23 VAL A 31 29.977 8.592 2.810 1.00 0.00 H new ATOM 371 N VAL A 32 33.649 6.386 0.695 1.00 0.00 N ATOM 372 CA VAL A 32 34.905 5.850 0.188 1.00 0.00 C ATOM 373 C VAL A 32 34.855 5.688 -1.326 1.00 0.00 C ATOM 374 O VAL A 32 35.760 6.113 -2.030 1.00 0.00 O ATOM 375 CB VAL A 32 35.178 4.494 0.837 1.00 0.00 C ATOM 376 CG1 VAL A 32 36.338 3.814 0.121 1.00 0.00 C ATOM 377 CG2 VAL A 32 35.536 4.692 2.312 1.00 0.00 C ATOM 0 H VAL A 32 33.133 5.754 1.307 1.00 0.00 H new ATOM 0 HA VAL A 32 35.705 6.549 0.435 1.00 0.00 H new ATOM 0 HB VAL A 32 34.287 3.871 0.762 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.534 2.846 0.583 1.00 0.00 H new ATOM 0 HG12 VAL A 32 36.083 3.670 -0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 32 37.228 4.439 0.196 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.730 3.723 2.772 1.00 0.00 H new ATOM 0 HG22 VAL A 32 36.426 5.316 2.390 1.00 0.00 H new ATOM 0 HG23 VAL A 32 34.707 5.178 2.826 1.00 0.00 H new ATOM 387 N VAL A 33 33.788 5.077 -1.821 1.00 0.00 N ATOM 388 CA VAL A 33 33.638 4.875 -3.254 1.00 0.00 C ATOM 389 C VAL A 33 33.894 6.175 -4.003 1.00 0.00 C ATOM 390 O VAL A 33 34.900 6.319 -4.699 1.00 0.00 O ATOM 391 CB VAL A 33 32.228 4.374 -3.567 1.00 0.00 C ATOM 392 CG1 VAL A 33 31.202 5.108 -2.701 1.00 0.00 C ATOM 393 CG2 VAL A 33 31.914 4.641 -5.033 1.00 0.00 C ATOM 0 H VAL A 33 33.019 4.715 -1.256 1.00 0.00 H new ATOM 0 HA VAL A 33 34.366 4.131 -3.576 1.00 0.00 H new ATOM 0 HB VAL A 33 32.178 3.305 -3.358 1.00 0.00 H new ATOM 0 HG11 VAL A 33 30.202 4.742 -2.933 1.00 0.00 H new ATOM 0 HG12 VAL A 33 31.419 4.928 -1.648 1.00 0.00 H new ATOM 0 HG13 VAL A 33 31.253 6.178 -2.904 1.00 0.00 H new ATOM 0 HG21 VAL A 33 30.909 4.285 -5.261 1.00 0.00 H new ATOM 0 HG22 VAL A 33 31.973 5.712 -5.229 1.00 0.00 H new ATOM 0 HG23 VAL A 33 32.635 4.117 -5.661 1.00 0.00 H new HETATM 403 N DAL A 34 32.980 7.120 -3.851 1.00 0.00 N HETATM 404 CA DAL A 34 33.121 8.408 -4.512 1.00 0.00 C HETATM 405 CB DAL A 34 32.667 8.309 -5.964 1.00 0.00 C HETATM 406 C DAL A 34 34.566 8.897 -4.419 1.00 0.00 C HETATM 407 O DAL A 34 35.202 9.201 -5.425 1.00 0.00 O HETATM 0 HB3 DAL A 34 33.277 7.572 -6.487 1.00 0.00 H new HETATM 0 HB2 DAL A 34 31.621 8.004 -5.998 1.00 0.00 H new HETATM 0 HA DAL A 34 32.485 9.136 -4.007 1.00 0.00 H new ATOM 412 N LEU A 35 35.070 8.959 -3.184 1.00 0.00 N ATOM 413 CA LEU A 35 36.436 9.404 -2.916 1.00 0.00 C ATOM 414 C LEU A 35 37.449 8.492 -3.598 1.00 0.00 C ATOM 415 O LEU A 35 38.467 8.952 -4.118 1.00 0.00 O ATOM 416 CB LEU A 35 36.679 9.407 -1.399 1.00 0.00 C ATOM 417 CG LEU A 35 36.278 10.763 -0.808 1.00 0.00 C ATOM 418 CD1 LEU A 35 36.981 11.885 -1.574 1.00 0.00 C ATOM 419 CD2 LEU A 35 34.765 10.945 -0.925 1.00 0.00 C ATOM 0 H LEU A 35 34.545 8.703 -2.348 1.00 0.00 H new ATOM 0 HA LEU A 35 36.561 10.411 -3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 35 36.102 8.611 -0.928 1.00 0.00 H new ATOM 0 HB3 LEU A 35 37.730 9.206 -1.190 1.00 0.00 H new ATOM 0 HG LEU A 35 36.571 10.798 0.241 1.00 0.00 H new ATOM 0 HD11 LEU A 35 36.695 12.848 -1.152 1.00 0.00 H new ATOM 0 HD12 LEU A 35 38.061 11.760 -1.493 1.00 0.00 H new ATOM 0 HD13 LEU A 35 36.689 11.847 -2.624 1.00 0.00 H new ATOM 0 HD21 LEU A 35 34.481 11.910 -0.504 1.00 0.00 H new ATOM 0 HD22 LEU A 35 34.474 10.907 -1.975 1.00 0.00 H new ATOM 0 HD23 LEU A 35 34.259 10.148 -0.379 1.00 0.00 H new ATOM 431 N LYS A 36 37.157 7.202 -3.605 1.00 0.00 N ATOM 432 CA LYS A 36 38.037 6.230 -4.238 1.00 0.00 C ATOM 433 C LYS A 36 38.166 6.521 -5.728 1.00 0.00 C ATOM 434 O LYS A 36 39.246 6.381 -6.302 1.00 0.00 O ATOM 435 CB LYS A 36 37.496 4.814 -4.033 1.00 0.00 C ATOM 436 CG LYS A 36 37.789 4.351 -2.604 1.00 0.00 C ATOM 437 CD LYS A 36 39.289 4.104 -2.452 1.00 0.00 C ATOM 438 CE LYS A 36 39.590 3.649 -1.024 1.00 0.00 C ATOM 439 NZ LYS A 36 41.052 3.401 -0.881 1.00 0.00 N1+ ATOM 0 H LYS A 36 36.320 6.803 -3.181 1.00 0.00 H new ATOM 0 HA LYS A 36 39.022 6.306 -3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 36 36.422 4.794 -4.219 1.00 0.00 H new ATOM 0 HB3 LYS A 36 37.956 4.132 -4.748 1.00 0.00 H new ATOM 0 HG2 LYS A 36 37.459 5.105 -1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 36 37.234 3.439 -2.384 1.00 0.00 H new ATOM 0 HD2 LYS A 36 39.617 3.346 -3.163 1.00 0.00 H new ATOM 0 HD3 LYS A 36 39.843 5.015 -2.679 1.00 0.00 H new ATOM 0 HE2 LYS A 36 39.268 4.410 -0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 36 39.032 2.741 -0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 41.258 3.091 0.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 41.346 2.661 -1.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 41.574 4.277 -1.083 1.00 0.00 H new ATOM 453 N HIS A 37 37.064 6.917 -6.354 1.00 0.00 N ATOM 454 CA HIS A 37 37.093 7.208 -7.781 1.00 0.00 C ATOM 455 C HIS A 37 36.528 8.595 -8.082 1.00 0.00 C ATOM 456 O HIS A 37 37.245 9.477 -8.553 1.00 0.00 O ATOM 457 CB HIS A 37 36.282 6.154 -8.538 1.00 0.00 C ATOM 458 CG HIS A 37 36.899 4.797 -8.329 1.00 0.00 C ATOM 459 ND1 HIS A 37 38.013 4.374 -9.041 1.00 0.00 N ATOM 460 CD2 HIS A 37 36.569 3.756 -7.497 1.00 0.00 C ATOM 461 CE1 HIS A 37 38.308 3.127 -8.627 1.00 0.00 C ATOM 462 NE2 HIS A 37 37.460 2.703 -7.687 1.00 0.00 N ATOM 0 H HIS A 37 36.156 7.042 -5.906 1.00 0.00 H new ATOM 0 HA HIS A 37 38.133 7.186 -8.107 1.00 0.00 H new ATOM 0 HB2 HIS A 37 35.250 6.153 -8.187 1.00 0.00 H new ATOM 0 HB3 HIS A 37 36.257 6.394 -9.601 1.00 0.00 H new ATOM 0 HD2 HIS A 37 35.743 3.754 -6.801 1.00 0.00 H new ATOM 0 HE1 HIS A 37 39.131 2.541 -9.009 1.00 0.00 H new ATOM 0 HE2 HIS A 37 37.464 1.801 -7.210 1.00 0.00 H new ATOM 470 N CYS A 38 35.240 8.775 -7.817 1.00 0.00 N ATOM 471 CA CYS A 38 34.580 10.047 -8.079 1.00 0.00 C ATOM 472 C CYS A 38 34.873 11.051 -6.967 1.00 0.00 C ATOM 473 O CYS A 38 35.973 11.015 -6.441 1.00 0.00 O ATOM 474 CB CYS A 38 33.070 9.816 -8.204 1.00 0.00 C ATOM 475 SG CYS A 38 32.288 9.969 -6.579 1.00 0.00 S ATOM 476 OXT CYS A 38 33.998 11.844 -6.662 1.00 0.00 O ATOM 0 H CYS A 38 34.633 8.057 -7.421 1.00 0.00 H new ATOM 0 HA CYS A 38 34.964 10.460 -9.012 1.00 0.00 H new ATOM 0 HB2 CYS A 38 32.638 10.540 -8.895 1.00 0.00 H new ATOM 0 HB3 CYS A 38 32.878 8.826 -8.618 1.00 0.00 H new TER 481 CYS A 38