USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 143 hydrogens (22 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 HB2 : A 1 ABA CB : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBU H : A 2 DBU N : A 1 ABA C :(H bumps) USER MOD NoAdj-H: A 7 DBU H2 : A 7 DBU N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 17 DAL HB1 : A 17 DAL CB : A 21 CYS SG :(H bumps) USER MOD NoAdj-H: A 17 DAL H : A 17 DAL N : A 16 PHE C :(H bumps) USER MOD Single : A 19 LYS NZ :NH3+ -149:sc= -2.38! (180deg=-3.66!) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 5.758 -6.543 -1.644 1.00 0.00 N HETATM 2 CA ABA A 1 5.500 -5.284 -0.887 1.00 0.00 C HETATM 3 C ABA A 1 4.087 -4.795 -1.199 1.00 0.00 C HETATM 4 O ABA A 1 3.335 -5.456 -1.915 1.00 0.00 O HETATM 5 CB ABA A 1 6.532 -4.212 -1.282 1.00 0.00 C HETATM 6 CG ABA A 1 7.656 -4.835 -2.116 1.00 0.00 C HETATM 0 HN2 ABA A 1 6.658 -7.015 -1.557 1.00 0.00 H new HETATM 0 HG3 ABA A 1 7.237 -5.274 -3.021 1.00 0.00 H new HETATM 0 HG2 ABA A 1 8.154 -5.610 -1.534 1.00 0.00 H new HETATM 0 HG1 ABA A 1 8.378 -4.064 -2.387 1.00 0.00 H new HETATM 0 HB3 ABA A 1 6.948 -3.751 -0.386 1.00 0.00 H new HETATM 0 HA ABA A 1 5.590 -5.474 0.182 1.00 0.00 H new HETATM 0 H ABA A 1 5.034 -6.932 -2.249 1.00 0.00 H new HETATM 15 N DBU A 2 3.737 -3.629 -0.663 1.00 0.00 N HETATM 16 CA DBU A 2 2.458 -3.083 -0.896 1.00 0.00 C HETATM 17 CB DBU A 2 1.217 -3.716 -0.771 1.00 0.00 C HETATM 18 CG DBU A 2 1.034 -5.152 -0.346 1.00 0.00 C HETATM 19 C DBU A 2 2.598 -1.640 -1.329 1.00 0.00 C HETATM 20 O DBU A 2 3.518 -1.317 -2.078 1.00 0.00 O HETATM 0 HG3 DBU A 2 1.545 -5.808 -1.051 1.00 0.00 H new HETATM 0 HG2 DBU A 2 1.453 -5.293 0.650 1.00 0.00 H new HETATM 0 HG1 DBU A 2 -0.029 -5.394 -0.330 1.00 0.00 H new HETATM 0 HB DBU A 2 0.323 -3.134 -0.995 1.00 0.00 H new HETATM 0 H2 DBU A 2 4.569 -3.053 -0.793 1.00 0.00 H new ATOM 26 N PRO A 3 1.730 -0.764 -0.896 1.00 0.00 N ATOM 27 CA PRO A 3 1.783 0.683 -1.270 1.00 0.00 C ATOM 28 C PRO A 3 3.027 1.382 -0.721 1.00 0.00 C ATOM 29 O PRO A 3 3.473 2.393 -1.267 1.00 0.00 O ATOM 30 CB PRO A 3 0.514 1.271 -0.644 1.00 0.00 C ATOM 31 CG PRO A 3 0.131 0.326 0.446 1.00 0.00 C ATOM 32 CD PRO A 3 0.602 -1.056 0.000 1.00 0.00 C ATOM 0 HA PRO A 3 1.836 0.817 -2.350 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.698 2.271 -0.250 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.282 1.361 -1.383 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.598 0.610 1.389 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.947 0.336 0.608 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.911 -1.667 0.848 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.188 -1.602 -0.515 1.00 0.00 H new ATOM 40 N ALA A 4 3.575 0.844 0.361 1.00 0.00 N ATOM 41 CA ALA A 4 4.761 1.425 0.984 1.00 0.00 C ATOM 42 C ALA A 4 5.990 0.562 0.729 1.00 0.00 C ATOM 43 O ALA A 4 6.989 0.669 1.440 1.00 0.00 O ATOM 44 CB ALA A 4 4.544 1.566 2.491 1.00 0.00 C ATOM 0 H ALA A 4 3.220 0.008 0.826 1.00 0.00 H new ATOM 0 HA ALA A 4 4.927 2.408 0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.433 2.000 2.948 1.00 0.00 H new ATOM 0 HB2 ALA A 4 3.688 2.215 2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 4 4.356 0.584 2.925 1.00 0.00 H new ATOM 50 N CYS A 5 5.910 -0.305 -0.272 1.00 0.00 N ATOM 51 CA CYS A 5 7.024 -1.188 -0.584 1.00 0.00 C ATOM 52 C CYS A 5 8.352 -0.489 -0.323 1.00 0.00 C ATOM 53 O CYS A 5 9.332 -1.130 0.057 1.00 0.00 O ATOM 54 CB CYS A 5 6.967 -1.615 -2.052 1.00 0.00 C ATOM 55 SG CYS A 5 5.733 -2.921 -2.276 1.00 0.00 S ATOM 0 H CYS A 5 5.095 -0.415 -0.875 1.00 0.00 H new ATOM 0 HA CYS A 5 6.947 -2.066 0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.718 -0.758 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.946 -1.971 -2.373 1.00 0.00 H new ATOM 60 N PHE A 6 8.386 0.822 -0.536 1.00 0.00 N ATOM 61 CA PHE A 6 9.613 1.572 -0.322 1.00 0.00 C ATOM 62 C PHE A 6 10.074 1.447 1.127 1.00 0.00 C ATOM 63 O PHE A 6 11.226 1.125 1.382 1.00 0.00 O ATOM 64 CB PHE A 6 9.396 3.048 -0.670 1.00 0.00 C ATOM 65 CG PHE A 6 10.425 3.893 0.046 1.00 0.00 C ATOM 66 CD1 PHE A 6 11.783 3.561 -0.036 1.00 0.00 C ATOM 67 CD2 PHE A 6 10.020 5.004 0.794 1.00 0.00 C ATOM 68 CE1 PHE A 6 12.736 4.341 0.629 1.00 0.00 C ATOM 69 CE2 PHE A 6 10.973 5.785 1.459 1.00 0.00 C ATOM 70 CZ PHE A 6 12.331 5.453 1.377 1.00 0.00 C ATOM 0 H PHE A 6 7.591 1.378 -0.851 1.00 0.00 H new ATOM 0 HA PHE A 6 10.385 1.159 -0.972 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.476 3.194 -1.747 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.392 3.357 -0.380 1.00 0.00 H new ATOM 0 HD1 PHE A 6 12.095 2.703 -0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.973 5.259 0.858 1.00 0.00 H new ATOM 0 HE1 PHE A 6 13.783 4.085 0.565 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.661 6.643 2.035 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.066 6.055 1.891 1.00 0.00 H new HETATM 80 N DBU A 7 9.163 1.685 2.067 1.00 0.00 N HETATM 81 CA DBU A 7 9.468 1.593 3.445 1.00 0.00 C HETATM 82 CB DBU A 7 8.753 0.898 4.429 1.00 0.00 C HETATM 83 CG DBU A 7 7.495 0.107 4.167 1.00 0.00 C HETATM 84 C DBU A 7 10.722 2.361 3.809 1.00 0.00 C HETATM 85 O DBU A 7 11.742 2.284 3.128 1.00 0.00 O HETATM 0 HG3 DBU A 7 6.727 0.767 3.763 1.00 0.00 H new HETATM 0 HG2 DBU A 7 7.706 -0.685 3.449 1.00 0.00 H new HETATM 0 HG1 DBU A 7 7.141 -0.333 5.099 1.00 0.00 H new HETATM 0 HB DBU A 7 9.130 0.931 5.451 1.00 0.00 H new HETATM 0 H DBU A 7 8.341 1.211 1.694 1.00 0.00 H new ATOM 91 N ILE A 8 10.657 3.119 4.898 1.00 0.00 N ATOM 92 CA ILE A 8 11.811 3.901 5.332 1.00 0.00 C ATOM 93 C ILE A 8 12.975 2.986 5.701 1.00 0.00 C ATOM 94 O ILE A 8 14.118 3.241 5.322 1.00 0.00 O ATOM 95 CB ILE A 8 11.433 4.763 6.537 1.00 0.00 C ATOM 96 CG1 ILE A 8 10.443 5.844 6.098 1.00 0.00 C ATOM 97 CG2 ILE A 8 12.688 5.422 7.109 1.00 0.00 C ATOM 98 CD1 ILE A 8 9.857 6.531 7.332 1.00 0.00 C ATOM 0 H ILE A 8 9.831 3.209 5.490 1.00 0.00 H new ATOM 0 HA ILE A 8 12.120 4.544 4.508 1.00 0.00 H new ATOM 0 HB ILE A 8 10.973 4.137 7.302 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.945 6.576 5.465 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.645 5.401 5.502 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.417 6.036 7.968 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.393 4.652 7.422 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.150 6.049 6.346 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.152 7.301 7.019 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.341 5.795 7.948 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.660 6.988 7.910 1.00 0.00 H new ATOM 110 N GLY A 9 12.679 1.920 6.436 1.00 0.00 N ATOM 111 CA GLY A 9 13.715 0.978 6.840 1.00 0.00 C ATOM 112 C GLY A 9 14.021 -0.009 5.718 1.00 0.00 C ATOM 113 O GLY A 9 15.180 -0.222 5.361 1.00 0.00 O ATOM 0 H GLY A 9 11.740 1.688 6.761 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.621 1.521 7.109 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.392 0.436 7.729 1.00 0.00 H new ATOM 117 N LEU A 10 12.970 -0.609 5.172 1.00 0.00 N ATOM 118 CA LEU A 10 13.119 -1.578 4.092 1.00 0.00 C ATOM 119 C LEU A 10 13.690 -0.917 2.840 1.00 0.00 C ATOM 120 O LEU A 10 14.553 -1.481 2.169 1.00 0.00 O ATOM 121 CB LEU A 10 11.762 -2.230 3.785 1.00 0.00 C ATOM 122 CG LEU A 10 11.070 -1.506 2.626 1.00 0.00 C ATOM 123 CD1 LEU A 10 11.705 -1.931 1.301 1.00 0.00 C ATOM 124 CD2 LEU A 10 9.583 -1.871 2.616 1.00 0.00 C ATOM 0 H LEU A 10 12.006 -0.442 5.459 1.00 0.00 H new ATOM 0 HA LEU A 10 13.820 -2.349 4.412 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.905 -3.280 3.532 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.128 -2.199 4.671 1.00 0.00 H new ATOM 0 HG LEU A 10 11.183 -0.429 2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.211 -1.414 0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.764 -1.674 1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.593 -3.008 1.173 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.088 -1.357 1.792 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.474 -2.948 2.490 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.128 -1.568 3.559 1.00 0.00 H new ATOM 136 N GLY A 11 13.208 0.283 2.533 1.00 0.00 N ATOM 137 CA GLY A 11 13.686 1.007 1.360 1.00 0.00 C ATOM 138 C GLY A 11 15.162 1.328 1.502 1.00 0.00 C ATOM 139 O GLY A 11 15.912 1.307 0.530 1.00 0.00 O ATOM 0 H GLY A 11 12.494 0.771 3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.522 0.409 0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.117 1.929 1.237 1.00 0.00 H new ATOM 143 N VAL A 12 15.576 1.614 2.724 1.00 0.00 N ATOM 144 CA VAL A 12 16.969 1.928 2.983 1.00 0.00 C ATOM 145 C VAL A 12 17.848 0.746 2.597 1.00 0.00 C ATOM 146 O VAL A 12 18.858 0.906 1.916 1.00 0.00 O ATOM 147 CB VAL A 12 17.147 2.247 4.467 1.00 0.00 C ATOM 148 CG1 VAL A 12 18.627 2.195 4.828 1.00 0.00 C ATOM 149 CG2 VAL A 12 16.604 3.646 4.756 1.00 0.00 C ATOM 0 H VAL A 12 14.973 1.635 3.546 1.00 0.00 H new ATOM 0 HA VAL A 12 17.263 2.793 2.388 1.00 0.00 H new ATOM 0 HB VAL A 12 16.603 1.513 5.062 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.752 2.423 5.887 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.017 1.198 4.623 1.00 0.00 H new ATOM 0 HG13 VAL A 12 19.173 2.927 4.233 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.731 3.874 5.814 1.00 0.00 H new ATOM 0 HG22 VAL A 12 17.148 4.378 4.159 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.545 3.685 4.501 1.00 0.00 H new ATOM 159 N GLY A 13 17.448 -0.447 3.019 1.00 0.00 N ATOM 160 CA GLY A 13 18.206 -1.646 2.691 1.00 0.00 C ATOM 161 C GLY A 13 18.179 -1.904 1.188 1.00 0.00 C ATOM 162 O GLY A 13 19.176 -2.317 0.599 1.00 0.00 O ATOM 0 H GLY A 13 16.613 -0.609 3.582 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.237 -1.535 3.028 1.00 0.00 H new ATOM 0 HA3 GLY A 13 17.789 -2.503 3.220 1.00 0.00 H new ATOM 166 N ALA A 14 17.030 -1.651 0.572 1.00 0.00 N ATOM 167 CA ALA A 14 16.880 -1.852 -0.863 1.00 0.00 C ATOM 168 C ALA A 14 17.689 -0.819 -1.635 1.00 0.00 C ATOM 169 O ALA A 14 18.287 -1.121 -2.668 1.00 0.00 O ATOM 170 CB ALA A 14 15.404 -1.736 -1.246 1.00 0.00 C ATOM 0 H ALA A 14 16.192 -1.308 1.042 1.00 0.00 H new ATOM 0 HA ALA A 14 17.248 -2.846 -1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.294 -1.887 -2.320 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.829 -2.493 -0.713 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.036 -0.746 -0.979 1.00 0.00 H new ATOM 176 N LEU A 15 17.684 0.406 -1.126 1.00 0.00 N ATOM 177 CA LEU A 15 18.400 1.503 -1.763 1.00 0.00 C ATOM 178 C LEU A 15 19.829 1.593 -1.262 1.00 0.00 C ATOM 179 O LEU A 15 20.784 1.487 -2.031 1.00 0.00 O ATOM 180 CB LEU A 15 17.690 2.809 -1.433 1.00 0.00 C ATOM 181 CG LEU A 15 16.200 2.644 -1.686 1.00 0.00 C ATOM 182 CD1 LEU A 15 15.428 3.618 -0.801 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.893 2.933 -3.157 1.00 0.00 C ATOM 0 H LEU A 15 17.191 0.665 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 15 18.417 1.324 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.867 3.080 -0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.088 3.618 -2.045 1.00 0.00 H new ATOM 0 HG LEU A 15 15.901 1.622 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.359 3.503 -0.980 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.646 3.409 0.246 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.727 4.639 -1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.824 2.814 -3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 15 16.190 3.954 -3.397 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.446 2.237 -3.788 1.00 0.00 H new ATOM 195 N PHE A 16 19.960 1.810 0.037 1.00 0.00 N ATOM 196 CA PHE A 16 21.266 1.940 0.655 1.00 0.00 C ATOM 197 C PHE A 16 21.949 0.587 0.781 1.00 0.00 C ATOM 198 O PHE A 16 23.172 0.493 0.709 1.00 0.00 O ATOM 199 CB PHE A 16 21.104 2.562 2.036 1.00 0.00 C ATOM 200 CG PHE A 16 22.442 2.596 2.728 1.00 0.00 C ATOM 201 CD1 PHE A 16 23.345 3.631 2.462 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.781 1.583 3.630 1.00 0.00 C ATOM 203 CE1 PHE A 16 24.590 3.653 3.102 1.00 0.00 C ATOM 204 CE2 PHE A 16 24.025 1.604 4.271 1.00 0.00 C ATOM 205 CZ PHE A 16 24.930 2.640 4.006 1.00 0.00 C ATOM 0 H PHE A 16 19.176 1.900 0.683 1.00 0.00 H new ATOM 0 HA PHE A 16 21.888 2.577 0.026 1.00 0.00 H new ATOM 0 HB2 PHE A 16 20.702 3.571 1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.391 1.985 2.626 1.00 0.00 H new ATOM 0 HD1 PHE A 16 23.082 4.412 1.764 1.00 0.00 H new ATOM 0 HD2 PHE A 16 22.083 0.784 3.832 1.00 0.00 H new ATOM 0 HE1 PHE A 16 25.288 4.452 2.898 1.00 0.00 H new ATOM 0 HE2 PHE A 16 24.287 0.823 4.969 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.891 2.657 4.499 1.00 0.00 H new HETATM 215 N DAL A 17 21.151 -0.457 0.960 1.00 0.00 N HETATM 216 CA DAL A 17 21.686 -1.804 1.090 1.00 0.00 C HETATM 217 CB DAL A 17 22.942 -1.800 1.969 1.00 0.00 C HETATM 218 C DAL A 17 21.998 -2.391 -0.287 1.00 0.00 C HETATM 219 O DAL A 17 22.730 -3.374 -0.402 1.00 0.00 O HETATM 0 HB3 DAL A 17 23.700 -1.160 1.517 1.00 0.00 H new HETATM 0 HB2 DAL A 17 22.691 -1.422 2.960 1.00 0.00 H new HETATM 0 HA DAL A 17 20.933 -2.430 1.569 1.00 0.00 H new HETATM 0 H2 DAL A 17 20.312 -0.293 0.403 1.00 0.00 H new ATOM 224 N ALA A 18 21.405 -1.797 -1.325 1.00 0.00 N ATOM 225 CA ALA A 18 21.593 -2.290 -2.691 1.00 0.00 C ATOM 226 C ALA A 18 23.026 -2.108 -3.204 1.00 0.00 C ATOM 227 O ALA A 18 23.570 -3.009 -3.842 1.00 0.00 O ATOM 228 CB ALA A 18 20.630 -1.564 -3.632 1.00 0.00 C ATOM 0 H ALA A 18 20.796 -0.982 -1.248 1.00 0.00 H new ATOM 0 HA ALA A 18 21.389 -3.361 -2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.769 -1.931 -4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.603 -1.750 -3.317 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.830 -0.493 -3.602 1.00 0.00 H new ATOM 234 N LYS A 19 23.642 -0.960 -2.928 1.00 0.00 N ATOM 235 CA LYS A 19 25.009 -0.730 -3.386 1.00 0.00 C ATOM 236 C LYS A 19 25.970 -0.916 -2.231 1.00 0.00 C ATOM 237 O LYS A 19 27.080 -1.421 -2.393 1.00 0.00 O ATOM 238 CB LYS A 19 25.156 0.673 -3.982 1.00 0.00 C ATOM 239 CG LYS A 19 24.563 1.717 -3.035 1.00 0.00 C ATOM 240 CD LYS A 19 23.366 2.386 -3.713 1.00 0.00 C ATOM 241 CE LYS A 19 23.106 3.748 -3.066 1.00 0.00 C ATOM 242 NZ LYS A 19 22.841 3.565 -1.613 1.00 0.00 N1+ ATOM 0 H LYS A 19 23.227 -0.191 -2.402 1.00 0.00 H new ATOM 0 HA LYS A 19 25.243 -1.453 -4.168 1.00 0.00 H new ATOM 0 HB2 LYS A 19 26.209 0.891 -4.161 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.652 0.720 -4.947 1.00 0.00 H new ATOM 0 HG2 LYS A 19 24.252 1.245 -2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.315 2.463 -2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 19 23.561 2.509 -4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 19 22.483 1.754 -3.621 1.00 0.00 H new ATOM 0 HE2 LYS A 19 23.967 4.401 -3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 19 22.255 4.233 -3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 22.187 4.304 -1.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 22.415 2.630 -1.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 23.735 3.634 -1.086 1.00 0.00 H new ATOM 256 N PHE A 20 25.508 -0.525 -1.056 1.00 0.00 N ATOM 257 CA PHE A 20 26.290 -0.663 0.151 1.00 0.00 C ATOM 258 C PHE A 20 25.823 -1.903 0.890 1.00 0.00 C ATOM 259 O PHE A 20 24.876 -2.564 0.469 1.00 0.00 O ATOM 260 CB PHE A 20 26.132 0.570 1.045 1.00 0.00 C ATOM 261 CG PHE A 20 26.594 1.797 0.297 1.00 0.00 C ATOM 262 CD1 PHE A 20 25.660 2.610 -0.354 1.00 0.00 C ATOM 263 CD2 PHE A 20 27.955 2.121 0.252 1.00 0.00 C ATOM 264 CE1 PHE A 20 26.085 3.747 -1.049 1.00 0.00 C ATOM 265 CE2 PHE A 20 28.382 3.259 -0.443 1.00 0.00 C ATOM 266 CZ PHE A 20 27.446 4.071 -1.094 1.00 0.00 C ATOM 0 H PHE A 20 24.588 -0.107 -0.916 1.00 0.00 H new ATOM 0 HA PHE A 20 27.344 -0.755 -0.110 1.00 0.00 H new ATOM 0 HB2 PHE A 20 25.090 0.684 1.344 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.714 0.447 1.958 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.610 2.360 -0.320 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.676 1.493 0.754 1.00 0.00 H new ATOM 0 HE1 PHE A 20 25.363 4.375 -1.551 1.00 0.00 H new ATOM 0 HE2 PHE A 20 29.432 3.510 -0.477 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.774 4.948 -1.632 1.00 0.00 H new ATOM 276 N CYS A 21 26.494 -2.223 1.976 1.00 0.00 N ATOM 277 CA CYS A 21 26.132 -3.394 2.763 1.00 0.00 C ATOM 278 C CYS A 21 26.020 -4.626 1.868 1.00 0.00 C ATOM 279 O CYS A 21 25.400 -5.587 2.291 1.00 0.00 O ATOM 280 CB CYS A 21 24.792 -3.147 3.465 1.00 0.00 C ATOM 281 SG CYS A 21 23.433 -3.510 2.323 1.00 0.00 S ATOM 282 OXT CYS A 21 26.556 -4.588 0.773 1.00 0.00 O ATOM 0 H CYS A 21 27.289 -1.696 2.337 1.00 0.00 H new ATOM 0 HA CYS A 21 26.909 -3.570 3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.713 -3.776 4.352 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.731 -2.112 3.801 1.00 0.00 H new TER 287 CYS A 21