USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, 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 2 DBU H : 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 74:sc= 0.226 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 14.743 -12.627 -10.613 1.00 0.00 N HETATM 2 CA ABA A 1 14.849 -11.658 -9.486 1.00 0.00 C HETATM 3 C ABA A 1 15.134 -10.267 -10.040 1.00 0.00 C HETATM 4 O ABA A 1 14.240 -9.426 -10.127 1.00 0.00 O HETATM 5 CB ABA A 1 15.984 -12.086 -8.551 1.00 0.00 C HETATM 6 CG ABA A 1 15.579 -13.357 -7.804 1.00 0.00 C HETATM 0 HN2 ABA A 1 14.554 -13.611 -10.423 1.00 0.00 H new HETATM 0 HG3 ABA A 1 15.381 -14.153 -8.522 1.00 0.00 H new HETATM 0 HG2 ABA A 1 14.680 -13.164 -7.218 1.00 0.00 H new HETATM 0 HG1 ABA A 1 16.387 -13.661 -7.139 1.00 0.00 H new HETATM 0 HB2 ABA A 1 16.894 -12.263 -9.124 1.00 0.00 H new HETATM 0 HA ABA A 1 13.912 -11.639 -8.929 1.00 0.00 H new HETATM 0 H ABA A 1 14.860 -12.306 -11.574 1.00 0.00 H new HETATM 15 N DBU A 2 16.387 -10.033 -10.408 1.00 0.00 N HETATM 16 CA DBU A 2 16.783 -8.786 -10.933 1.00 0.00 C HETATM 17 CB DBU A 2 17.369 -8.513 -12.175 1.00 0.00 C HETATM 18 CG DBU A 2 17.697 -9.541 -13.228 1.00 0.00 C HETATM 19 C DBU A 2 16.497 -7.672 -9.952 1.00 0.00 C HETATM 20 O DBU A 2 16.758 -7.812 -8.757 1.00 0.00 O HETATM 0 HG3 DBU A 2 18.400 -10.268 -12.820 1.00 0.00 H new HETATM 0 HG2 DBU A 2 16.784 -10.051 -13.535 1.00 0.00 H new HETATM 0 HG1 DBU A 2 18.145 -9.048 -14.091 1.00 0.00 H new HETATM 0 HB DBU A 2 17.607 -7.473 -12.399 1.00 0.00 H new ATOM 26 N PRO A 3 15.972 -6.571 -10.415 1.00 0.00 N ATOM 27 CA PRO A 3 15.650 -5.409 -9.558 1.00 0.00 C ATOM 28 C PRO A 3 14.536 -5.712 -8.562 1.00 0.00 C ATOM 29 O PRO A 3 14.529 -5.190 -7.450 1.00 0.00 O ATOM 30 CB PRO A 3 15.209 -4.345 -10.566 1.00 0.00 C ATOM 31 CG PRO A 3 14.780 -5.068 -11.774 1.00 0.00 C ATOM 32 CD PRO A 3 15.619 -6.316 -11.817 1.00 0.00 C ATOM 0 HA PRO A 3 16.495 -5.104 -8.941 1.00 0.00 H new ATOM 0 HB2 PRO A 3 14.394 -3.743 -10.164 1.00 0.00 H new ATOM 0 HB3 PRO A 3 16.028 -3.662 -10.793 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.718 -5.311 -11.729 1.00 0.00 H new ATOM 0 HG3 PRO A 3 14.931 -4.463 -12.668 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.065 -7.152 -12.245 1.00 0.00 H new ATOM 0 HD3 PRO A 3 16.509 -6.175 -12.431 1.00 0.00 H new ATOM 40 N VAL A 4 13.592 -6.556 -8.971 1.00 0.00 N ATOM 41 CA VAL A 4 12.476 -6.912 -8.102 1.00 0.00 C ATOM 42 C VAL A 4 12.971 -7.660 -6.865 1.00 0.00 C ATOM 43 O VAL A 4 12.612 -7.324 -5.735 1.00 0.00 O ATOM 44 CB VAL A 4 11.486 -7.792 -8.869 1.00 0.00 C ATOM 45 CG1 VAL A 4 10.420 -8.321 -7.908 1.00 0.00 C ATOM 46 CG2 VAL A 4 10.816 -6.966 -9.969 1.00 0.00 C ATOM 0 H VAL A 4 13.577 -7.001 -9.889 1.00 0.00 H new ATOM 0 HA VAL A 4 11.982 -5.995 -7.781 1.00 0.00 H new ATOM 0 HB VAL A 4 12.018 -8.631 -9.317 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.716 -8.947 -8.455 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.897 -8.910 -7.124 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.887 -7.483 -7.459 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.111 -7.592 -10.516 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.284 -6.127 -9.521 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.575 -6.590 -10.655 1.00 0.00 H new ATOM 56 N CYS A 5 13.808 -8.670 -7.086 1.00 0.00 N ATOM 57 CA CYS A 5 14.349 -9.456 -5.983 1.00 0.00 C ATOM 58 C CYS A 5 15.567 -8.769 -5.382 1.00 0.00 C ATOM 59 O CYS A 5 15.714 -8.695 -4.163 1.00 0.00 O ATOM 60 CB CYS A 5 14.736 -10.849 -6.479 1.00 0.00 C ATOM 61 SG CYS A 5 16.318 -10.768 -7.353 1.00 0.00 S ATOM 0 H CYS A 5 14.124 -8.961 -8.011 1.00 0.00 H new ATOM 0 HA CYS A 5 13.583 -9.545 -5.213 1.00 0.00 H new ATOM 0 HB2 CYS A 5 14.809 -11.538 -5.637 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.963 -11.237 -7.142 1.00 0.00 H new ATOM 66 N ALA A 6 16.437 -8.267 -6.249 1.00 0.00 N ATOM 67 CA ALA A 6 17.645 -7.584 -5.794 1.00 0.00 C ATOM 68 C ALA A 6 17.285 -6.413 -4.881 1.00 0.00 C ATOM 69 O ALA A 6 17.871 -6.248 -3.811 1.00 0.00 O ATOM 70 CB ALA A 6 18.442 -7.070 -6.996 1.00 0.00 C ATOM 0 H ALA A 6 16.332 -8.318 -7.262 1.00 0.00 H new ATOM 0 HA ALA A 6 18.253 -8.295 -5.235 1.00 0.00 H new ATOM 0 HB1 ALA A 6 19.341 -6.562 -6.646 1.00 0.00 H new ATOM 0 HB2 ALA A 6 18.724 -7.909 -7.632 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.830 -6.372 -7.567 1.00 0.00 H new ATOM 76 N VAL A 7 16.318 -5.602 -5.310 1.00 0.00 N ATOM 77 CA VAL A 7 15.888 -4.459 -4.521 1.00 0.00 C ATOM 78 C VAL A 7 15.245 -4.918 -3.215 1.00 0.00 C ATOM 79 O VAL A 7 15.543 -4.385 -2.147 1.00 0.00 O ATOM 80 CB VAL A 7 14.888 -3.623 -5.320 1.00 0.00 C ATOM 81 CG1 VAL A 7 14.283 -2.552 -4.417 1.00 0.00 C ATOM 82 CG2 VAL A 7 15.606 -2.953 -6.493 1.00 0.00 C ATOM 0 H VAL A 7 15.823 -5.718 -6.194 1.00 0.00 H new ATOM 0 HA VAL A 7 16.763 -3.853 -4.286 1.00 0.00 H new ATOM 0 HB VAL A 7 14.096 -4.269 -5.699 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.570 -1.956 -4.987 1.00 0.00 H new ATOM 0 HG12 VAL A 7 13.771 -3.028 -3.580 1.00 0.00 H new ATOM 0 HG13 VAL A 7 15.075 -1.906 -4.038 1.00 0.00 H new ATOM 0 HG21 VAL A 7 14.894 -2.357 -7.063 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.398 -2.307 -6.114 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.039 -3.717 -7.139 1.00 0.00 H new ATOM 92 N ALA A 8 14.360 -5.909 -3.310 1.00 0.00 N ATOM 93 CA ALA A 8 13.682 -6.425 -2.127 1.00 0.00 C ATOM 94 C ALA A 8 14.688 -7.028 -1.150 1.00 0.00 C ATOM 95 O ALA A 8 14.611 -6.794 0.057 1.00 0.00 O ATOM 96 CB ALA A 8 12.665 -7.492 -2.535 1.00 0.00 C ATOM 0 H ALA A 8 14.099 -6.365 -4.184 1.00 0.00 H new ATOM 0 HA ALA A 8 13.168 -5.598 -1.637 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.162 -7.874 -1.647 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.929 -7.054 -3.209 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.179 -8.310 -3.040 1.00 0.00 H new ATOM 102 N ALA A 9 15.630 -7.800 -1.680 1.00 0.00 N ATOM 103 CA ALA A 9 16.648 -8.430 -0.846 1.00 0.00 C ATOM 104 C ALA A 9 17.531 -7.375 -0.190 1.00 0.00 C ATOM 105 O ALA A 9 17.939 -7.521 0.963 1.00 0.00 O ATOM 106 CB ALA A 9 17.511 -9.369 -1.691 1.00 0.00 C ATOM 0 H ALA A 9 15.710 -8.004 -2.676 1.00 0.00 H new ATOM 0 HA ALA A 9 16.147 -9.004 -0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 9 18.268 -9.834 -1.060 1.00 0.00 H new ATOM 0 HB2 ALA A 9 16.882 -10.142 -2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.999 -8.801 -2.483 1.00 0.00 H new HETATM 112 N DBU A 10 17.825 -6.311 -0.931 1.00 0.00 N HETATM 113 CA DBU A 10 18.634 -5.270 -0.434 1.00 0.00 C HETATM 114 CB DBU A 10 19.881 -4.832 -0.898 1.00 0.00 C HETATM 115 CG DBU A 10 20.623 -5.423 -2.071 1.00 0.00 C HETATM 116 C DBU A 10 17.973 -4.609 0.751 1.00 0.00 C HETATM 117 O DBU A 10 18.566 -4.457 1.820 1.00 0.00 O HETATM 0 HG3 DBU A 10 20.825 -6.477 -1.880 1.00 0.00 H new HETATM 0 HG2 DBU A 10 20.016 -5.328 -2.971 1.00 0.00 H new HETATM 0 HG1 DBU A 10 21.565 -4.892 -2.211 1.00 0.00 H new HETATM 0 HB DBU A 10 20.351 -4.001 -0.372 1.00 0.00 H new ATOM 123 N ALA A 11 16.720 -4.210 0.560 1.00 0.00 N ATOM 124 CA ALA A 11 15.965 -3.558 1.623 1.00 0.00 C ATOM 125 C ALA A 11 15.759 -4.511 2.796 1.00 0.00 C ATOM 126 O ALA A 11 15.848 -4.111 3.956 1.00 0.00 O ATOM 127 CB ALA A 11 14.606 -3.100 1.092 1.00 0.00 C ATOM 0 H ALA A 11 16.209 -4.326 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 11 16.531 -2.693 1.967 1.00 0.00 H new ATOM 0 HB1 ALA A 11 14.048 -2.614 1.892 1.00 0.00 H new ATOM 0 HB2 ALA A 11 14.754 -2.396 0.273 1.00 0.00 H new ATOM 0 HB3 ALA A 11 14.046 -3.963 0.732 1.00 0.00 H new ATOM 133 N ALA A 12 15.485 -5.774 2.485 1.00 0.00 N ATOM 134 CA ALA A 12 15.269 -6.777 3.524 1.00 0.00 C ATOM 135 C ALA A 12 16.543 -6.993 4.335 1.00 0.00 C ATOM 136 O ALA A 12 16.494 -7.160 5.553 1.00 0.00 O ATOM 137 CB ALA A 12 14.833 -8.099 2.890 1.00 0.00 C ATOM 0 H ALA A 12 15.408 -6.126 1.531 1.00 0.00 H new ATOM 0 HA ALA A 12 14.485 -6.419 4.191 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.674 -8.842 3.671 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.905 -7.949 2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.609 -8.449 2.209 1.00 0.00 H new ATOM 143 N ALA A 13 17.683 -6.988 3.650 1.00 0.00 N ATOM 144 CA ALA A 13 18.965 -7.184 4.317 1.00 0.00 C ATOM 145 C ALA A 13 19.258 -6.031 5.274 1.00 0.00 C ATOM 146 O ALA A 13 19.804 -6.232 6.360 1.00 0.00 O ATOM 147 CB ALA A 13 20.083 -7.285 3.278 1.00 0.00 C ATOM 0 H ALA A 13 17.745 -6.851 2.641 1.00 0.00 H new ATOM 0 HA ALA A 13 18.916 -8.110 4.890 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.037 -7.431 3.784 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.890 -8.129 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 13 20.120 -6.366 2.693 1.00 0.00 H new ATOM 153 N ALA A 14 18.890 -4.822 4.862 1.00 0.00 N ATOM 154 CA ALA A 14 19.117 -3.642 5.686 1.00 0.00 C ATOM 155 C ALA A 14 18.325 -3.737 6.988 1.00 0.00 C ATOM 156 O ALA A 14 18.801 -3.322 8.042 1.00 0.00 O ATOM 157 CB ALA A 14 18.709 -2.381 4.923 1.00 0.00 C ATOM 0 H ALA A 14 18.436 -4.635 3.968 1.00 0.00 H new ATOM 0 HA ALA A 14 20.179 -3.588 5.925 1.00 0.00 H new ATOM 0 HB1 ALA A 14 18.883 -1.505 5.548 1.00 0.00 H new ATOM 0 HB2 ALA A 14 19.301 -2.300 4.012 1.00 0.00 H new ATOM 0 HB3 ALA A 14 17.652 -2.438 4.665 1.00 0.00 H new HETATM 162 N DHA A 15 17.115 -4.283 6.907 1.00 0.00 N HETATM 163 CA DHA A 15 16.300 -4.420 8.053 1.00 0.00 C HETATM 164 CB DHA A 15 14.907 -4.537 8.125 1.00 0.00 C HETATM 165 C DHA A 15 17.141 -4.433 9.308 1.00 0.00 C HETATM 166 O DHA A 15 16.972 -3.609 10.209 1.00 0.00 O HETATM 0 HB2 DHA A 15 14.418 -4.637 9.094 1.00 0.00 H new HETATM 0 HB1 DHA A 15 14.311 -4.528 7.212 1.00 0.00 H new HETATM 0 H DHA A 15 16.691 -4.260 5.980 1.00 0.00 H new ATOM 170 N ALA A 16 18.071 -5.381 9.364 1.00 0.00 N ATOM 171 CA ALA A 16 18.961 -5.501 10.513 1.00 0.00 C ATOM 172 C ALA A 16 20.238 -4.693 10.295 1.00 0.00 C ATOM 173 O ALA A 16 20.640 -3.906 11.153 1.00 0.00 O ATOM 174 CB ALA A 16 19.317 -6.969 10.748 1.00 0.00 C ATOM 0 H ALA A 16 18.227 -6.074 8.632 1.00 0.00 H new ATOM 0 HA ALA A 16 18.444 -5.108 11.388 1.00 0.00 H new ATOM 0 HB1 ALA A 16 19.982 -7.049 11.608 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.407 -7.538 10.939 1.00 0.00 H new ATOM 0 HB3 ALA A 16 19.816 -7.368 9.865 1.00 0.00 H new ATOM 180 N ALA A 17 20.877 -4.902 9.146 1.00 0.00 N ATOM 181 CA ALA A 17 22.116 -4.194 8.832 1.00 0.00 C ATOM 182 C ALA A 17 21.883 -2.688 8.780 1.00 0.00 C ATOM 183 O ALA A 17 22.603 -1.919 9.418 1.00 0.00 O ATOM 184 CB ALA A 17 22.661 -4.674 7.487 1.00 0.00 C ATOM 0 H ALA A 17 20.562 -5.549 8.423 1.00 0.00 H new ATOM 0 HA ALA A 17 22.840 -4.407 9.618 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.585 -4.143 7.258 1.00 0.00 H new ATOM 0 HB2 ALA A 17 22.861 -5.744 7.536 1.00 0.00 H new ATOM 0 HB3 ALA A 17 21.927 -4.478 6.706 1.00 0.00 H new ATOM 190 N CYS A 18 20.871 -2.275 8.026 1.00 0.00 N ATOM 191 CA CYS A 18 20.544 -0.861 7.903 1.00 0.00 C ATOM 192 C CYS A 18 20.180 -0.275 9.263 1.00 0.00 C ATOM 193 O CYS A 18 20.516 0.868 9.571 1.00 0.00 O ATOM 194 CB CYS A 18 19.371 -0.681 6.939 1.00 0.00 C ATOM 195 SG CYS A 18 19.907 -1.065 5.253 1.00 0.00 S ATOM 0 H CYS A 18 20.265 -2.898 7.492 1.00 0.00 H new ATOM 0 HA CYS A 18 21.418 -0.337 7.516 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.547 -1.334 7.227 1.00 0.00 H new ATOM 0 HB3 CYS A 18 19.000 0.343 6.989 1.00 0.00 H new ATOM 200 N GLY A 19 19.486 -1.063 10.071 1.00 0.00 N ATOM 201 CA GLY A 19 19.087 -0.618 11.401 1.00 0.00 C ATOM 202 C GLY A 19 20.297 -0.499 12.325 1.00 0.00 C ATOM 203 O GLY A 19 20.362 0.395 13.168 1.00 0.00 O ATOM 0 H GLY A 19 19.188 -2.009 9.832 1.00 0.00 H new ATOM 0 HA2 GLY A 19 18.583 0.346 11.330 1.00 0.00 H new ATOM 0 HA3 GLY A 19 18.370 -1.322 11.824 1.00 0.00 H new ATOM 207 N TRP A 20 21.247 -1.417 12.167 1.00 0.00 N ATOM 208 CA TRP A 20 22.445 -1.413 12.997 1.00 0.00 C ATOM 209 C TRP A 20 23.401 -0.311 12.570 1.00 0.00 C ATOM 210 O TRP A 20 23.841 0.480 13.404 1.00 0.00 O ATOM 211 CB TRP A 20 23.150 -2.767 12.903 1.00 0.00 C ATOM 212 CG TRP A 20 22.314 -3.814 13.564 1.00 0.00 C ATOM 213 CD1 TRP A 20 20.962 -3.798 13.648 1.00 0.00 C ATOM 214 CD2 TRP A 20 22.746 -5.032 14.236 1.00 0.00 C ATOM 215 NE1 TRP A 20 20.547 -4.932 14.328 1.00 0.00 N ATOM 216 CE2 TRP A 20 21.603 -5.716 14.707 1.00 0.00 C ATOM 217 CE3 TRP A 20 24.004 -5.607 14.480 1.00 0.00 C ATOM 218 CZ2 TRP A 20 21.698 -6.918 15.393 1.00 0.00 C ATOM 219 CZ3 TRP A 20 24.103 -6.822 15.172 1.00 0.00 C ATOM 220 CH2 TRP A 20 22.945 -7.473 15.626 1.00 0.00 C ATOM 0 H TRP A 20 21.210 -2.167 11.477 1.00 0.00 H new ATOM 0 HA TRP A 20 22.142 -1.229 14.028 1.00 0.00 H new ATOM 0 HB2 TRP A 20 23.319 -3.028 11.858 1.00 0.00 H new ATOM 0 HB3 TRP A 20 24.128 -2.713 13.381 1.00 0.00 H new ATOM 0 HD1 TRP A 20 20.315 -3.029 13.251 1.00 0.00 H new ATOM 0 HE1 TRP A 20 19.571 -5.156 14.523 1.00 0.00 H new ATOM 0 HE3 TRP A 20 24.899 -5.111 14.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 20.806 -7.417 15.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 25.073 -7.259 15.357 1.00 0.00 H new ATOM 0 HH2 TRP A 20 23.027 -8.409 16.158 1.00 0.00 H new ATOM 231 N VAL A 21 23.715 -0.266 11.272 1.00 0.00 N ATOM 232 CA VAL A 21 24.624 0.743 10.737 1.00 0.00 C ATOM 233 C VAL A 21 25.161 1.631 11.853 1.00 0.00 C ATOM 234 O VAL A 21 24.510 2.592 12.261 1.00 0.00 O ATOM 235 CB VAL A 21 23.894 1.603 9.706 1.00 0.00 C ATOM 236 CG1 VAL A 21 24.911 2.233 8.758 1.00 0.00 C ATOM 237 CG2 VAL A 21 22.929 0.731 8.903 1.00 0.00 C ATOM 0 H VAL A 21 23.352 -0.917 10.576 1.00 0.00 H new ATOM 0 HA VAL A 21 25.462 0.234 10.262 1.00 0.00 H new ATOM 0 HB VAL A 21 23.336 2.387 10.219 1.00 0.00 H new ATOM 0 HG11 VAL A 21 24.391 2.847 8.022 1.00 0.00 H new ATOM 0 HG12 VAL A 21 25.602 2.856 9.327 1.00 0.00 H new ATOM 0 HG13 VAL A 21 25.467 1.447 8.247 1.00 0.00 H new ATOM 0 HG21 VAL A 21 22.409 1.345 8.168 1.00 0.00 H new ATOM 0 HG22 VAL A 21 23.487 -0.053 8.391 1.00 0.00 H new ATOM 0 HG23 VAL A 21 22.202 0.278 9.577 1.00 0.00 H new ATOM 247 N GLY A 22 26.346 1.294 12.350 1.00 0.00 N ATOM 248 CA GLY A 22 26.957 2.062 13.428 1.00 0.00 C ATOM 249 C GLY A 22 27.805 3.198 12.874 1.00 0.00 C ATOM 250 O GLY A 22 28.552 3.845 13.608 1.00 0.00 O ATOM 0 H GLY A 22 26.899 0.500 12.027 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.180 2.466 14.077 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.576 1.407 14.041 1.00 0.00 H new ATOM 254 N GLY A 23 27.682 3.437 11.574 1.00 0.00 N ATOM 255 CA GLY A 23 28.445 4.499 10.925 1.00 0.00 C ATOM 256 C GLY A 23 29.603 3.926 10.117 1.00 0.00 C ATOM 257 O GLY A 23 30.230 4.631 9.326 1.00 0.00 O ATOM 0 H GLY A 23 27.066 2.915 10.951 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.790 5.074 10.270 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.828 5.188 11.678 1.00 0.00 H new ATOM 261 N GLY A 24 29.884 2.643 10.319 1.00 0.00 N ATOM 262 CA GLY A 24 30.970 1.986 9.601 1.00 0.00 C ATOM 263 C GLY A 24 30.687 1.946 8.103 1.00 0.00 C ATOM 264 O GLY A 24 31.592 2.120 7.286 1.00 0.00 O ATOM 0 H GLY A 24 29.379 2.041 10.969 1.00 0.00 H new ATOM 0 HA2 GLY A 24 31.905 2.515 9.784 1.00 0.00 H new ATOM 0 HA3 GLY A 24 31.099 0.971 9.978 1.00 0.00 H new ATOM 268 N ILE A 25 29.427 1.712 7.747 1.00 0.00 N ATOM 269 CA ILE A 25 29.039 1.648 6.342 1.00 0.00 C ATOM 270 C ILE A 25 29.209 3.011 5.675 1.00 0.00 C ATOM 271 O ILE A 25 29.682 3.107 4.543 1.00 0.00 O ATOM 272 CB ILE A 25 27.581 1.194 6.226 1.00 0.00 C ATOM 273 CG1 ILE A 25 27.398 0.396 4.932 1.00 0.00 C ATOM 274 CG2 ILE A 25 26.658 2.416 6.204 1.00 0.00 C ATOM 275 CD1 ILE A 25 27.523 1.333 3.731 1.00 0.00 C ATOM 0 H ILE A 25 28.663 1.565 8.406 1.00 0.00 H new ATOM 0 HA ILE A 25 29.684 0.930 5.836 1.00 0.00 H new ATOM 0 HB ILE A 25 27.330 0.568 7.082 1.00 0.00 H new ATOM 0 HG12 ILE A 25 28.147 -0.393 4.870 1.00 0.00 H new ATOM 0 HG13 ILE A 25 26.422 -0.090 4.927 1.00 0.00 H new ATOM 0 HG21 ILE A 25 25.622 2.088 6.121 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.786 2.985 7.125 1.00 0.00 H new ATOM 0 HG23 ILE A 25 26.908 3.046 5.350 1.00 0.00 H new ATOM 0 HD11 ILE A 25 27.393 0.764 2.810 1.00 0.00 H new ATOM 0 HD12 ILE A 25 26.757 2.106 3.791 1.00 0.00 H new ATOM 0 HD13 ILE A 25 28.509 1.798 3.733 1.00 0.00 H new ATOM 287 N PHE A 26 28.817 4.060 6.387 1.00 0.00 N ATOM 288 CA PHE A 26 28.927 5.417 5.860 1.00 0.00 C ATOM 289 C PHE A 26 30.383 5.755 5.561 1.00 0.00 C ATOM 290 O PHE A 26 30.694 6.327 4.516 1.00 0.00 O ATOM 291 CB PHE A 26 28.364 6.422 6.869 1.00 0.00 C ATOM 292 CG PHE A 26 28.496 7.821 6.316 1.00 0.00 C ATOM 293 CD1 PHE A 26 27.550 8.307 5.406 1.00 0.00 C ATOM 294 CD2 PHE A 26 29.566 8.632 6.714 1.00 0.00 C ATOM 295 CE1 PHE A 26 27.674 9.605 4.893 1.00 0.00 C ATOM 296 CE2 PHE A 26 29.690 9.929 6.201 1.00 0.00 C ATOM 297 CZ PHE A 26 28.744 10.416 5.292 1.00 0.00 C ATOM 0 H PHE A 26 28.422 4.000 7.326 1.00 0.00 H new ATOM 0 HA PHE A 26 28.352 5.475 4.936 1.00 0.00 H new ATOM 0 HB2 PHE A 26 27.317 6.199 7.075 1.00 0.00 H new ATOM 0 HB3 PHE A 26 28.899 6.342 7.815 1.00 0.00 H new ATOM 0 HD1 PHE A 26 26.725 7.682 5.099 1.00 0.00 H new ATOM 0 HD2 PHE A 26 30.296 8.257 7.417 1.00 0.00 H new ATOM 0 HE1 PHE A 26 26.945 9.980 4.190 1.00 0.00 H new ATOM 0 HE2 PHE A 26 30.516 10.554 6.507 1.00 0.00 H new ATOM 0 HZ PHE A 26 28.839 11.417 4.898 1.00 0.00 H new ATOM 307 N THR A 27 31.272 5.405 6.487 1.00 0.00 N ATOM 308 CA THR A 27 32.692 5.686 6.308 1.00 0.00 C ATOM 309 C THR A 27 33.206 5.038 5.025 1.00 0.00 C ATOM 310 O THR A 27 33.862 5.689 4.213 1.00 0.00 O ATOM 311 CB THR A 27 33.480 5.139 7.502 1.00 0.00 C ATOM 312 OG1 THR A 27 33.055 5.791 8.691 1.00 0.00 O ATOM 313 CG2 THR A 27 34.974 5.384 7.288 1.00 0.00 C ATOM 0 H THR A 27 31.037 4.932 7.359 1.00 0.00 H new ATOM 0 HA THR A 27 32.828 6.765 6.240 1.00 0.00 H new ATOM 0 HB THR A 27 33.301 4.068 7.593 1.00 0.00 H new ATOM 0 HG1 THR A 27 32.172 5.455 8.951 1.00 0.00 H new ATOM 0 HG21 THR A 27 35.532 4.994 8.139 1.00 0.00 H new ATOM 0 HG22 THR A 27 35.299 4.879 6.378 1.00 0.00 H new ATOM 0 HG23 THR A 27 35.157 6.454 7.194 1.00 0.00 H new ATOM 321 N GLY A 28 32.892 3.760 4.843 1.00 0.00 N ATOM 322 CA GLY A 28 33.319 3.043 3.647 1.00 0.00 C ATOM 323 C GLY A 28 32.641 3.611 2.401 1.00 0.00 C ATOM 324 O GLY A 28 33.248 3.688 1.334 1.00 0.00 O ATOM 0 H GLY A 28 32.348 3.203 5.502 1.00 0.00 H new ATOM 0 HA2 GLY A 28 34.402 3.115 3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 28 33.078 1.985 3.747 1.00 0.00 H new ATOM 328 N VAL A 29 31.377 4.002 2.545 1.00 0.00 N ATOM 329 CA VAL A 29 30.626 4.560 1.431 1.00 0.00 C ATOM 330 C VAL A 29 31.211 5.904 1.007 1.00 0.00 C ATOM 331 O VAL A 29 31.344 6.186 -0.183 1.00 0.00 O ATOM 332 CB VAL A 29 29.162 4.737 1.829 1.00 0.00 C ATOM 333 CG1 VAL A 29 28.430 5.519 0.743 1.00 0.00 C ATOM 334 CG2 VAL A 29 28.506 3.365 1.992 1.00 0.00 C ATOM 0 H VAL A 29 30.856 3.942 3.420 1.00 0.00 H new ATOM 0 HA VAL A 29 30.692 3.871 0.589 1.00 0.00 H new ATOM 0 HB VAL A 29 29.108 5.282 2.772 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.385 5.645 1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.894 6.498 0.624 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.486 4.973 -0.199 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.461 3.493 2.276 1.00 0.00 H new ATOM 0 HG22 VAL A 29 28.562 2.821 1.049 1.00 0.00 H new ATOM 0 HG23 VAL A 29 29.027 2.803 2.767 1.00 0.00 H new HETATM 344 N DBU A 30 31.547 6.733 1.990 1.00 0.00 N HETATM 345 CA DBU A 30 32.090 8.006 1.723 1.00 0.00 C HETATM 346 CB DBU A 30 31.474 9.256 1.856 1.00 0.00 C HETATM 347 CG DBU A 30 30.057 9.478 2.329 1.00 0.00 C HETATM 348 C DBU A 30 33.516 7.897 1.240 1.00 0.00 C HETATM 349 O DBU A 30 33.953 8.627 0.349 1.00 0.00 O HETATM 0 HG3 DBU A 30 29.365 8.971 1.656 1.00 0.00 H new HETATM 0 HG2 DBU A 30 29.943 9.077 3.336 1.00 0.00 H new HETATM 0 HG1 DBU A 30 29.839 10.546 2.337 1.00 0.00 H new HETATM 0 HB DBU A 30 32.062 10.137 1.598 1.00 0.00 H new ATOM 355 N VAL A 31 34.260 6.974 1.841 1.00 0.00 N ATOM 356 CA VAL A 31 35.655 6.774 1.469 1.00 0.00 C ATOM 357 C VAL A 31 35.764 6.346 0.006 1.00 0.00 C ATOM 358 O VAL A 31 36.593 6.863 -0.742 1.00 0.00 O ATOM 359 CB VAL A 31 36.285 5.704 2.369 1.00 0.00 C ATOM 360 CG1 VAL A 31 36.248 4.344 1.668 1.00 0.00 C ATOM 361 CG2 VAL A 31 37.735 6.083 2.670 1.00 0.00 C ATOM 0 H VAL A 31 33.924 6.358 2.581 1.00 0.00 H new ATOM 0 HA VAL A 31 36.187 7.716 1.598 1.00 0.00 H new ATOM 0 HB VAL A 31 35.721 5.641 3.300 1.00 0.00 H new ATOM 0 HG11 VAL A 31 36.697 3.589 2.314 1.00 0.00 H new ATOM 0 HG12 VAL A 31 35.214 4.072 1.457 1.00 0.00 H new ATOM 0 HG13 VAL A 31 36.806 4.401 0.734 1.00 0.00 H new ATOM 0 HG21 VAL A 31 38.184 5.323 3.310 1.00 0.00 H new ATOM 0 HG22 VAL A 31 38.295 6.149 1.737 1.00 0.00 H new ATOM 0 HG23 VAL A 31 37.761 7.047 3.178 1.00 0.00 H new ATOM 371 N VAL A 32 34.926 5.391 -0.391 1.00 0.00 N ATOM 372 CA VAL A 32 34.944 4.898 -1.760 1.00 0.00 C ATOM 373 C VAL A 32 34.599 6.018 -2.734 1.00 0.00 C ATOM 374 O VAL A 32 35.272 6.199 -3.747 1.00 0.00 O ATOM 375 CB VAL A 32 33.937 3.750 -1.910 1.00 0.00 C ATOM 376 CG1 VAL A 32 32.575 4.309 -2.327 1.00 0.00 C ATOM 377 CG2 VAL A 32 34.434 2.774 -2.974 1.00 0.00 C ATOM 0 H VAL A 32 34.233 4.948 0.212 1.00 0.00 H new ATOM 0 HA VAL A 32 35.946 4.534 -1.988 1.00 0.00 H new ATOM 0 HB VAL A 32 33.837 3.231 -0.957 1.00 0.00 H new ATOM 0 HG11 VAL A 32 31.863 3.491 -2.433 1.00 0.00 H new ATOM 0 HG12 VAL A 32 32.219 5.004 -1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 32 32.672 4.831 -3.279 1.00 0.00 H new ATOM 0 HG21 VAL A 32 33.719 1.958 -3.081 1.00 0.00 H new ATOM 0 HG22 VAL A 32 34.536 3.295 -3.926 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.402 2.372 -2.675 1.00 0.00 H new ATOM 387 N VAL A 33 33.553 6.771 -2.416 1.00 0.00 N ATOM 388 CA VAL A 33 33.133 7.873 -3.270 1.00 0.00 C ATOM 389 C VAL A 33 34.224 8.933 -3.339 1.00 0.00 C ATOM 390 O VAL A 33 34.517 9.465 -4.408 1.00 0.00 O ATOM 391 CB VAL A 33 31.845 8.493 -2.727 1.00 0.00 C ATOM 392 CG1 VAL A 33 30.696 7.491 -2.861 1.00 0.00 C ATOM 393 CG2 VAL A 33 32.033 8.853 -1.253 1.00 0.00 C ATOM 0 H VAL A 33 32.984 6.640 -1.579 1.00 0.00 H new ATOM 0 HA VAL A 33 32.951 7.487 -4.273 1.00 0.00 H new ATOM 0 HB VAL A 33 31.611 9.393 -3.296 1.00 0.00 H new ATOM 0 HG11 VAL A 33 29.779 7.935 -2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 33 30.559 7.233 -3.911 1.00 0.00 H new ATOM 0 HG13 VAL A 33 30.931 6.590 -2.294 1.00 0.00 H new ATOM 0 HG21 VAL A 33 31.115 9.295 -0.866 1.00 0.00 H new ATOM 0 HG22 VAL A 33 32.269 7.953 -0.686 1.00 0.00 H new ATOM 0 HG23 VAL A 33 32.849 9.568 -1.154 1.00 0.00 H new HETATM 403 N DAL A 34 34.829 9.225 -2.194 1.00 0.00 N HETATM 404 CA DAL A 34 35.895 10.213 -2.136 1.00 0.00 C HETATM 405 CB DAL A 34 35.312 11.627 -2.212 1.00 0.00 C HETATM 406 C DAL A 34 36.915 9.967 -3.245 1.00 0.00 C HETATM 407 O DAL A 34 37.094 10.783 -4.136 1.00 0.00 O HETATM 0 HB3 DAL A 34 34.767 11.746 -3.148 1.00 0.00 H new HETATM 0 HB2 DAL A 34 34.633 11.786 -1.374 1.00 0.00 H new HETATM 0 HA DAL A 34 36.415 10.116 -1.183 1.00 0.00 H new ATOM 412 N LEU A 35 37.590 8.822 -3.170 1.00 0.00 N ATOM 413 CA LEU A 35 38.602 8.467 -4.153 1.00 0.00 C ATOM 414 C LEU A 35 37.991 8.401 -5.550 1.00 0.00 C ATOM 415 O LEU A 35 38.603 8.845 -6.524 1.00 0.00 O ATOM 416 CB LEU A 35 39.206 7.107 -3.796 1.00 0.00 C ATOM 417 CG LEU A 35 40.392 6.820 -4.720 1.00 0.00 C ATOM 418 CD1 LEU A 35 41.464 7.887 -4.500 1.00 0.00 C ATOM 419 CD2 LEU A 35 40.972 5.441 -4.396 1.00 0.00 C ATOM 0 H LEU A 35 37.452 8.126 -2.437 1.00 0.00 H new ATOM 0 HA LEU A 35 39.380 9.230 -4.146 1.00 0.00 H new ATOM 0 HB2 LEU A 35 39.532 7.103 -2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 35 38.454 6.325 -3.897 1.00 0.00 H new ATOM 0 HG LEU A 35 40.061 6.837 -5.759 1.00 0.00 H new ATOM 0 HD11 LEU A 35 42.313 7.690 -5.155 1.00 0.00 H new ATOM 0 HD12 LEU A 35 41.051 8.870 -4.727 1.00 0.00 H new ATOM 0 HD13 LEU A 35 41.794 7.863 -3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 35 41.816 5.238 -5.055 1.00 0.00 H new ATOM 0 HD22 LEU A 35 41.308 5.422 -3.359 1.00 0.00 H new ATOM 0 HD23 LEU A 35 40.206 4.680 -4.543 1.00 0.00 H new ATOM 431 N LYS A 36 36.787 7.848 -5.640 1.00 0.00 N ATOM 432 CA LYS A 36 36.101 7.733 -6.922 1.00 0.00 C ATOM 433 C LYS A 36 35.834 9.111 -7.520 1.00 0.00 C ATOM 434 O LYS A 36 35.918 9.297 -8.736 1.00 0.00 O ATOM 435 CB LYS A 36 34.783 6.985 -6.758 1.00 0.00 C ATOM 436 CG LYS A 36 35.071 5.504 -6.503 1.00 0.00 C ATOM 437 CD LYS A 36 33.753 4.743 -6.414 1.00 0.00 C ATOM 438 CE LYS A 36 34.030 3.252 -6.195 1.00 0.00 C ATOM 439 NZ LYS A 36 32.741 2.509 -6.097 1.00 0.00 N1+ ATOM 0 H LYS A 36 36.268 7.474 -4.846 1.00 0.00 H new ATOM 0 HA LYS A 36 36.748 7.174 -7.598 1.00 0.00 H new ATOM 0 HB2 LYS A 36 34.214 7.405 -5.928 1.00 0.00 H new ATOM 0 HB3 LYS A 36 34.172 7.100 -7.654 1.00 0.00 H new ATOM 0 HG2 LYS A 36 35.685 5.098 -7.306 1.00 0.00 H new ATOM 0 HG3 LYS A 36 35.636 5.385 -5.578 1.00 0.00 H new ATOM 0 HD2 LYS A 36 33.151 5.135 -5.594 1.00 0.00 H new ATOM 0 HD3 LYS A 36 33.178 4.885 -7.329 1.00 0.00 H new ATOM 0 HE2 LYS A 36 34.626 2.858 -7.019 1.00 0.00 H new ATOM 0 HE3 LYS A 36 34.612 3.111 -5.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 32.934 1.498 -5.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 32.188 2.877 -5.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 32.201 2.633 -6.977 1.00 0.00 H new ATOM 453 N HIS A 37 35.496 10.069 -6.665 1.00 0.00 N ATOM 454 CA HIS A 37 35.204 11.421 -7.127 1.00 0.00 C ATOM 455 C HIS A 37 36.154 12.442 -6.500 1.00 0.00 C ATOM 456 O HIS A 37 36.896 13.127 -7.205 1.00 0.00 O ATOM 457 CB HIS A 37 33.762 11.784 -6.763 1.00 0.00 C ATOM 458 CG HIS A 37 32.810 10.889 -7.511 1.00 0.00 C ATOM 459 ND1 HIS A 37 32.326 11.211 -8.769 1.00 0.00 N ATOM 460 CD2 HIS A 37 32.243 9.679 -7.189 1.00 0.00 C ATOM 461 CE1 HIS A 37 31.505 10.217 -9.155 1.00 0.00 C ATOM 462 NE2 HIS A 37 31.419 9.258 -8.229 1.00 0.00 N ATOM 0 H HIS A 37 35.418 9.937 -5.657 1.00 0.00 H new ATOM 0 HA HIS A 37 35.339 11.446 -8.208 1.00 0.00 H new ATOM 0 HB2 HIS A 37 33.610 11.677 -5.689 1.00 0.00 H new ATOM 0 HB3 HIS A 37 33.566 12.827 -7.010 1.00 0.00 H new ATOM 0 HD2 HIS A 37 32.411 9.138 -6.270 1.00 0.00 H new ATOM 0 HE1 HIS A 37 30.980 10.197 -10.098 1.00 0.00 H new ATOM 0 HE2 HIS A 37 30.868 8.401 -8.274 1.00 0.00 H new ATOM 470 N CYS A 38 36.122 12.540 -5.175 1.00 0.00 N ATOM 471 CA CYS A 38 36.977 13.482 -4.465 1.00 0.00 C ATOM 472 C CYS A 38 38.310 12.837 -4.093 1.00 0.00 C ATOM 473 O CYS A 38 38.823 13.149 -3.032 1.00 0.00 O ATOM 474 CB CYS A 38 36.265 13.969 -3.203 1.00 0.00 C ATOM 475 SG CYS A 38 36.606 12.835 -1.837 1.00 0.00 S ATOM 476 OXT CYS A 38 38.797 12.039 -4.878 1.00 0.00 O ATOM 0 H CYS A 38 35.516 11.981 -4.574 1.00 0.00 H new ATOM 0 HA CYS A 38 37.180 14.328 -5.121 1.00 0.00 H new ATOM 0 HB2 CYS A 38 36.603 14.973 -2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 38 35.191 14.029 -3.380 1.00 0.00 H new TER 481 CYS A 38