USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 hydrogens (7 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 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -138:sc= 0 (180deg=-0.423) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HE2:sc= -0.0322 X(o=-0.032,f=-0.068) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.655 9.216 -5.922 1.00 0.00 N ATOM 2 CA VAL A 1 13.081 8.418 -4.797 1.00 0.00 C ATOM 3 C VAL A 1 11.783 9.097 -4.241 1.00 0.00 C ATOM 4 O VAL A 1 10.685 8.580 -4.453 1.00 0.00 O ATOM 5 CB VAL A 1 14.199 7.990 -3.766 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.665 7.386 -2.451 1.00 0.00 C ATOM 7 CG2 VAL A 1 15.156 6.931 -4.355 1.00 0.00 C ATOM 0 H1 VAL A 1 13.966 8.575 -6.679 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.931 9.864 -6.293 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.468 9.766 -5.578 1.00 0.00 H new ATOM 0 HA VAL A 1 12.716 7.453 -5.149 1.00 0.00 H new ATOM 0 HB VAL A 1 14.706 8.932 -3.554 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.503 7.122 -1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 1 13.033 8.116 -1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.081 6.492 -2.672 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.908 6.667 -3.612 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.589 6.041 -4.630 1.00 0.00 H new ATOM 0 HG23 VAL A 1 15.647 7.336 -5.240 1.00 0.00 H new ATOM 18 N CYS A 2 11.889 10.211 -3.502 1.00 0.00 N ATOM 19 CA CYS A 2 10.780 10.762 -2.668 1.00 0.00 C ATOM 20 C CYS A 2 10.776 12.336 -2.557 1.00 0.00 C ATOM 21 O CYS A 2 11.300 13.044 -3.426 1.00 0.00 O ATOM 22 CB CYS A 2 10.920 10.017 -1.309 1.00 0.00 C ATOM 23 SG CYS A 2 12.362 10.556 -0.356 1.00 0.00 S ATOM 0 H CYS A 2 12.744 10.766 -3.457 1.00 0.00 H new ATOM 0 HA CYS A 2 9.804 10.586 -3.121 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.019 10.178 -0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.993 8.945 -1.494 1.00 0.00 H new ATOM 28 N CYS A 3 10.232 12.892 -1.459 1.00 0.00 N ATOM 29 CA CYS A 3 10.607 14.232 -0.938 1.00 0.00 C ATOM 30 C CYS A 3 11.201 14.171 0.521 1.00 0.00 C ATOM 31 O CYS A 3 10.554 14.588 1.487 1.00 0.00 O ATOM 32 CB CYS A 3 9.344 15.112 -1.073 1.00 0.00 C ATOM 33 SG CYS A 3 9.705 16.776 -0.499 1.00 0.00 S ATOM 0 H CYS A 3 9.516 12.427 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 3 11.424 14.669 -1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.016 15.138 -2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.527 14.685 -0.491 1.00 0.00 H new ATOM 38 N GLY A 4 12.450 13.694 0.696 1.00 0.00 N ATOM 39 CA GLY A 4 13.142 13.723 2.029 1.00 0.00 C ATOM 40 C GLY A 4 14.216 12.656 2.325 1.00 0.00 C ATOM 41 O GLY A 4 14.082 11.913 3.299 1.00 0.00 O ATOM 0 H GLY A 4 13.008 13.285 -0.053 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.608 14.702 2.139 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.377 13.646 2.801 1.00 0.00 H new ATOM 45 N TYR A 5 15.263 12.563 1.492 1.00 0.00 N ATOM 46 CA TYR A 5 16.312 11.495 1.541 1.00 0.00 C ATOM 47 C TYR A 5 17.452 11.814 0.478 1.00 0.00 C ATOM 48 O TYR A 5 17.180 12.500 -0.516 1.00 0.00 O ATOM 49 CB TYR A 5 15.608 10.093 1.434 1.00 0.00 C ATOM 50 CG TYR A 5 16.362 8.832 1.008 1.00 0.00 C ATOM 51 CD1 TYR A 5 16.515 8.523 -0.347 1.00 0.00 C ATOM 52 CD2 TYR A 5 16.888 7.967 1.974 1.00 0.00 C ATOM 53 CE1 TYR A 5 17.166 7.353 -0.722 1.00 0.00 C ATOM 54 CE2 TYR A 5 17.583 6.823 1.588 1.00 0.00 C ATOM 55 CZ TYR A 5 17.701 6.511 0.240 1.00 0.00 C ATOM 56 OH TYR A 5 18.393 5.408 -0.169 1.00 0.00 O ATOM 0 H TYR A 5 15.421 13.237 0.743 1.00 0.00 H new ATOM 0 HA TYR A 5 16.845 11.468 2.491 1.00 0.00 H new ATOM 0 HB2 TYR A 5 15.176 9.884 2.413 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.778 10.212 0.738 1.00 0.00 H new ATOM 0 HD1 TYR A 5 16.128 9.192 -1.101 1.00 0.00 H new ATOM 0 HD2 TYR A 5 16.755 8.187 3.023 1.00 0.00 H new ATOM 0 HE1 TYR A 5 17.255 7.099 -1.768 1.00 0.00 H new ATOM 0 HE2 TYR A 5 18.028 6.181 2.334 1.00 0.00 H new ATOM 0 HH TYR A 5 18.711 4.912 0.614 1.00 0.00 H new ATOM 66 N PRO A 6 18.734 11.350 0.598 1.00 0.00 N ATOM 67 CA PRO A 6 19.803 11.507 -0.446 1.00 0.00 C ATOM 68 C PRO A 6 19.478 11.405 -1.979 1.00 0.00 C ATOM 69 O PRO A 6 19.779 12.322 -2.747 1.00 0.00 O ATOM 70 CB PRO A 6 20.809 10.420 0.012 1.00 0.00 C ATOM 71 CG PRO A 6 20.022 9.490 0.925 1.00 0.00 C ATOM 72 CD PRO A 6 19.213 10.508 1.711 1.00 0.00 C ATOM 0 HA PRO A 6 20.125 12.548 -0.463 1.00 0.00 H new ATOM 0 HB2 PRO A 6 21.216 9.878 -0.842 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.653 10.865 0.539 1.00 0.00 H new ATOM 0 HG2 PRO A 6 19.391 8.797 0.369 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.669 8.889 1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.397 10.052 2.272 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.820 11.064 2.426 1.00 0.00 H new ATOM 80 N LEU A 7 18.878 10.297 -2.428 1.00 0.00 N ATOM 81 CA LEU A 7 18.427 10.113 -3.843 1.00 0.00 C ATOM 82 C LEU A 7 17.079 10.837 -4.239 1.00 0.00 C ATOM 83 O LEU A 7 16.711 10.839 -5.417 1.00 0.00 O ATOM 84 CB LEU A 7 18.291 8.592 -4.118 1.00 0.00 C ATOM 85 CG LEU A 7 19.521 7.639 -4.115 1.00 0.00 C ATOM 86 CD1 LEU A 7 20.327 7.537 -2.809 1.00 0.00 C ATOM 87 CD2 LEU A 7 19.025 6.225 -4.447 1.00 0.00 C ATOM 0 H LEU A 7 18.684 9.492 -1.832 1.00 0.00 H new ATOM 0 HA LEU A 7 19.189 10.589 -4.460 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.589 8.201 -3.381 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.817 8.491 -5.095 1.00 0.00 H new ATOM 0 HG LEU A 7 20.204 8.073 -4.845 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.154 6.841 -2.945 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.719 8.519 -2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.679 7.179 -2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.869 5.535 -4.452 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.301 5.908 -3.696 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.552 6.226 -5.429 1.00 0.00 H new ATOM 99 N CYS A 8 16.323 11.410 -3.285 1.00 0.00 N ATOM 100 CA CYS A 8 15.018 12.058 -3.540 1.00 0.00 C ATOM 101 C CYS A 8 15.104 13.414 -4.315 1.00 0.00 C ATOM 102 O CYS A 8 15.939 14.279 -4.030 1.00 0.00 O ATOM 103 CB CYS A 8 14.358 12.191 -2.158 1.00 0.00 C ATOM 104 SG CYS A 8 14.038 10.565 -1.457 1.00 0.00 S ATOM 0 H CYS A 8 16.602 11.438 -2.304 1.00 0.00 H new ATOM 0 HA CYS A 8 14.419 11.451 -4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.006 12.760 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.424 12.746 -2.246 1.00 0.00 H new ATOM 109 N HIS A 9 14.219 13.574 -5.304 1.00 0.00 N ATOM 110 CA HIS A 9 14.177 14.771 -6.191 1.00 0.00 C ATOM 111 C HIS A 9 13.535 16.066 -5.558 1.00 0.00 C ATOM 112 O HIS A 9 12.804 15.949 -4.566 1.00 0.00 O ATOM 113 CB HIS A 9 13.499 14.318 -7.520 1.00 0.00 C ATOM 114 CG HIS A 9 12.041 13.857 -7.469 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.975 14.735 -7.388 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.600 12.527 -7.442 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.952 13.828 -7.288 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.223 12.489 -7.320 1.00 0.00 N ATOM 0 H HIS A 9 13.503 12.881 -5.524 1.00 0.00 H new ATOM 0 HA HIS A 9 15.196 15.113 -6.371 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.561 15.147 -8.225 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.091 13.502 -7.935 1.00 0.00 H new ATOM 0 HD1 HIS A 9 10.956 15.755 -7.399 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.241 11.660 -7.507 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.933 14.171 -7.184 1.00 0.00 H new HETATM 126 N HYP A 10 13.728 17.307 -6.096 1.00 0.00 N HETATM 127 CA HYP A 10 13.044 18.531 -5.585 1.00 0.00 C HETATM 128 C HYP A 10 11.473 18.524 -5.649 1.00 0.00 C HETATM 129 O HYP A 10 10.856 17.999 -6.584 1.00 0.00 O HETATM 130 CB HYP A 10 13.713 19.635 -6.430 1.00 0.00 C HETATM 131 CG HYP A 10 14.197 18.942 -7.698 1.00 0.00 C HETATM 132 CD HYP A 10 14.685 17.600 -7.183 1.00 0.00 C HETATM 133 OD1 HYP A 10 15.253 19.663 -8.317 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.710 17.654 -6.817 1.00 0.00 H new HETATM 0 HD22 HYP A 10 14.664 16.835 -7.959 1.00 0.00 H new HETATM 0 HG HYP A 10 13.422 18.861 -8.461 1.00 0.00 H new HETATM 0 HD1 HYP A 10 15.541 19.191 -9.126 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.007 20.432 -6.664 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.543 20.092 -5.892 1.00 0.00 H new HETATM 0 HA HYP A 10 13.168 18.657 -4.509 1.00 0.00 H new ATOM 141 N CYS A 11 10.834 19.065 -4.601 1.00 0.00 N ATOM 142 CA CYS A 11 9.396 18.833 -4.315 1.00 0.00 C ATOM 143 C CYS A 11 8.472 19.895 -4.980 1.00 0.00 C ATOM 144 O CYS A 11 8.407 21.074 -4.624 1.00 0.00 O ATOM 145 CB CYS A 11 9.267 18.843 -2.776 1.00 0.00 C ATOM 146 SG CYS A 11 10.529 17.825 -1.978 1.00 0.00 S ATOM 147 OXT CYS A 11 7.714 19.385 -5.993 1.00 0.00 O ATOM 0 H CYS A 11 11.292 19.676 -3.924 1.00 0.00 H new ATOM 0 HA CYS A 11 9.068 17.884 -4.738 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.347 19.868 -2.413 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.278 18.481 -2.494 1.00 0.00 H new TER 153 CYS A 11