USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (12 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 3 DTR HN2 : A 3 DTR N : A 2 ARG C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -168:sc= 1.11 (180deg=0.63) USER MOD Single : A 4 THR OG1 : rot 154:sc= -1.96! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.976 -0.492 -0.659 1.00 0.00 N ATOM 2 CA CYS A 1 1.752 -0.754 -1.467 1.00 0.00 C ATOM 3 C CYS A 1 2.027 -1.889 -2.448 1.00 0.00 C ATOM 4 O CYS A 1 3.033 -1.881 -3.156 1.00 0.00 O ATOM 5 CB CYS A 1 1.369 0.513 -2.234 1.00 0.00 C ATOM 6 SG CYS A 1 2.822 1.579 -2.403 1.00 0.00 S ATOM 0 H1 CYS A 1 2.738 0.131 0.139 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.352 -1.391 -0.296 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.694 -0.032 -1.255 1.00 0.00 H new ATOM 0 HA CYS A 1 0.931 -1.038 -0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.980 0.252 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.575 1.043 -1.708 1.00 0.00 H new ATOM 13 N ARG A 2 1.126 -2.866 -2.482 1.00 0.00 N ATOM 14 CA ARG A 2 1.283 -4.002 -3.377 1.00 0.00 C ATOM 15 C ARG A 2 0.743 -3.676 -4.764 1.00 0.00 C ATOM 16 O ARG A 2 0.585 -2.511 -5.124 1.00 0.00 O ATOM 17 CB ARG A 2 0.547 -5.212 -2.812 1.00 0.00 C ATOM 18 CG ARG A 2 1.251 -6.495 -3.257 1.00 0.00 C ATOM 19 CD ARG A 2 2.278 -6.922 -2.205 1.00 0.00 C ATOM 20 NE ARG A 2 1.649 -7.768 -1.198 1.00 0.00 N ATOM 21 CZ ARG A 2 2.200 -7.933 0.001 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.618 -8.696 0.886 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.321 -7.335 0.293 1.00 0.00 N ATOM 0 H ARG A 2 0.286 -2.892 -1.904 1.00 0.00 H new ATOM 0 HA ARG A 2 2.346 -4.228 -3.462 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.521 -5.159 -1.724 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.487 -5.215 -3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.519 -7.289 -3.405 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.745 -6.335 -4.215 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.096 -7.461 -2.683 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.711 -6.041 -1.731 1.00 0.00 H new ATOM 0 HE ARG A 2 0.772 -8.241 -1.417 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.741 -9.165 0.658 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.040 -8.823 1.806 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.777 -6.740 -0.399 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.742 -7.462 1.213 1.00 0.00 H new HETATM 37 N DTR A 3 0.466 -4.718 -5.537 1.00 0.00 N HETATM 38 CA DTR A 3 -0.047 -4.546 -6.887 1.00 0.00 C HETATM 39 CB DTR A 3 -0.331 -5.917 -7.506 1.00 0.00 C HETATM 40 CG DTR A 3 0.415 -6.964 -6.740 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.138 -7.809 -5.840 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.853 -8.629 -5.329 1.00 0.00 N HETATM 43 CE2 DTR A 3 2.087 -8.343 -5.879 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.369 -8.866 -5.703 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.433 -8.337 -6.434 1.00 0.00 C HETATM 46 CZ3 DTR A 3 4.209 -7.289 -7.333 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.919 -6.764 -7.508 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.834 -7.284 -6.782 1.00 0.00 C HETATM 49 C DTR A 3 0.972 -3.802 -7.745 1.00 0.00 C HETATM 50 O DTR A 3 0.736 -3.535 -8.924 1.00 0.00 O HETATM 0 HZ3 DTR A 3 5.042 -6.877 -7.902 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.538 -9.682 -5.000 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.438 -8.740 -6.305 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.758 -5.947 -8.212 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.692 -9.356 -4.632 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.192 -7.839 -5.563 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.401 -6.125 -7.484 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.026 -5.928 -8.552 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.968 -3.965 -6.845 1.00 0.00 H new HETATM 0 H DTR A 3 0.583 -5.655 -5.151 1.00 0.00 H new ATOM 61 N THR A 4 2.111 -3.481 -7.138 1.00 0.00 N ATOM 62 CA THR A 4 3.182 -2.779 -7.837 1.00 0.00 C ATOM 63 C THR A 4 4.509 -2.993 -7.090 1.00 0.00 C ATOM 64 O THR A 4 4.645 -2.552 -5.950 1.00 0.00 O ATOM 65 CB THR A 4 2.872 -1.282 -7.909 1.00 0.00 C ATOM 66 OG1 THR A 4 4.075 -0.565 -8.149 1.00 0.00 O ATOM 67 CG2 THR A 4 2.252 -0.813 -6.593 1.00 0.00 C ATOM 0 H THR A 4 2.316 -3.696 -6.162 1.00 0.00 H new ATOM 0 HA THR A 4 3.263 -3.174 -8.850 1.00 0.00 H new ATOM 0 HB THR A 4 2.166 -1.099 -8.719 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.867 0.281 -8.597 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.035 0.253 -6.653 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.328 -1.362 -6.410 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.950 -0.996 -5.776 1.00 0.00 H new ATOM 75 N PRO A 5 5.484 -3.660 -7.677 1.00 0.00 N ATOM 76 CA PRO A 5 6.784 -3.910 -6.992 1.00 0.00 C ATOM 77 C PRO A 5 7.696 -2.686 -7.010 1.00 0.00 C ATOM 78 O PRO A 5 8.905 -2.798 -6.809 1.00 0.00 O ATOM 79 CB PRO A 5 7.396 -5.060 -7.786 1.00 0.00 C ATOM 80 CG PRO A 5 6.831 -4.937 -9.163 1.00 0.00 C ATOM 81 CD PRO A 5 5.472 -4.242 -9.034 1.00 0.00 C ATOM 0 HA PRO A 5 6.649 -4.140 -5.935 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.484 -4.992 -7.800 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.142 -6.023 -7.342 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.499 -4.360 -9.803 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.719 -5.919 -9.622 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.346 -3.472 -9.795 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.651 -4.949 -9.156 1.00 0.00 H new ATOM 89 N VAL A 6 7.108 -1.519 -7.251 1.00 0.00 N ATOM 90 CA VAL A 6 7.879 -0.281 -7.292 1.00 0.00 C ATOM 91 C VAL A 6 7.862 0.406 -5.929 1.00 0.00 C ATOM 92 O VAL A 6 8.715 1.242 -5.635 1.00 0.00 O ATOM 93 CB VAL A 6 7.304 0.660 -8.353 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.182 1.507 -7.742 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.411 1.581 -8.869 1.00 0.00 C ATOM 0 H VAL A 6 6.109 -1.404 -7.420 1.00 0.00 H new ATOM 0 HA VAL A 6 8.910 -0.525 -7.548 1.00 0.00 H new ATOM 0 HB VAL A 6 6.903 0.070 -9.177 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.776 2.175 -8.501 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.392 0.853 -7.374 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.580 2.096 -6.916 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.003 2.252 -9.625 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.812 2.167 -8.042 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.208 0.981 -9.308 1.00 0.00 H new ATOM 105 N CYS A 7 6.882 0.044 -5.105 1.00 0.00 N ATOM 106 CA CYS A 7 6.755 0.628 -3.773 1.00 0.00 C ATOM 107 C CYS A 7 6.595 -0.466 -2.721 1.00 0.00 C ATOM 108 O CYS A 7 6.887 -0.250 -1.545 1.00 0.00 O ATOM 109 CB CYS A 7 5.544 1.562 -3.726 1.00 0.00 C ATOM 110 SG CYS A 7 4.024 0.580 -3.683 1.00 0.00 S ATOM 0 H CYS A 7 6.168 -0.647 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 7 7.661 1.195 -3.558 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.600 2.203 -2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.542 2.216 -4.598 1.00 0.00 H new HETATM 115 N NH2 A 8 6.145 -1.638 -3.078 1.00 0.00 N TER 118 NH2 A 8