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+ -154:sc= 0.221! (180deg=-0.392!) USER MOD Single : A 4 THR OG1 : rot 50:sc= 0.453 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.412 -0.457 -0.881 1.00 0.00 N ATOM 2 CA CYS A 1 2.089 -1.060 -1.208 1.00 0.00 C ATOM 3 C CYS A 1 2.271 -2.132 -2.276 1.00 0.00 C ATOM 4 O CYS A 1 3.311 -2.199 -2.932 1.00 0.00 O ATOM 5 CB CYS A 1 1.145 0.030 -1.719 1.00 0.00 C ATOM 6 SG CYS A 1 1.715 0.614 -3.335 1.00 0.00 S ATOM 0 H1 CYS A 1 3.392 -0.081 0.088 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.152 -1.184 -0.955 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.616 0.315 -1.548 1.00 0.00 H new ATOM 0 HA CYS A 1 1.661 -1.514 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.131 -0.361 -1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.113 0.859 -1.012 1.00 0.00 H new ATOM 13 N ARG A 2 1.254 -2.970 -2.443 1.00 0.00 N ATOM 14 CA ARG A 2 1.311 -4.037 -3.431 1.00 0.00 C ATOM 15 C ARG A 2 0.833 -3.544 -4.791 1.00 0.00 C ATOM 16 O ARG A 2 0.857 -2.347 -5.076 1.00 0.00 O ATOM 17 CB ARG A 2 0.444 -5.205 -2.977 1.00 0.00 C ATOM 18 CG ARG A 2 1.019 -6.512 -3.525 1.00 0.00 C ATOM 19 CD ARG A 2 2.001 -7.117 -2.519 1.00 0.00 C ATOM 20 NE ARG A 2 1.298 -7.998 -1.593 1.00 0.00 N ATOM 21 CZ ARG A 2 1.856 -8.379 -0.449 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.205 -9.166 0.363 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.054 -7.966 -0.137 1.00 0.00 N ATOM 0 H ARG A 2 0.385 -2.931 -1.910 1.00 0.00 H new ATOM 0 HA ARG A 2 2.347 -4.363 -3.526 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.405 -5.241 -1.888 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.579 -5.070 -3.328 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.212 -7.217 -3.727 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.525 -6.327 -4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.775 -7.675 -3.046 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.502 -6.322 -1.966 1.00 0.00 H new ATOM 0 HE ARG A 2 0.362 -8.327 -1.828 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.268 -9.488 0.119 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.633 -9.459 1.241 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.563 -7.350 -0.772 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.482 -8.259 0.741 1.00 0.00 H new HETATM 37 N DTR A 3 0.410 -4.482 -5.628 1.00 0.00 N HETATM 38 CA DTR A 3 -0.062 -4.152 -6.962 1.00 0.00 C HETATM 39 CB DTR A 3 -0.444 -5.433 -7.708 1.00 0.00 C HETATM 40 CG DTR A 3 0.193 -6.604 -7.029 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.443 -7.462 -6.201 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.462 -8.412 -5.761 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.720 -8.201 -6.288 1.00 0.00 C HETATM 44 CZ2 DTR A 3 2.947 -8.856 -6.160 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.060 -8.371 -6.848 1.00 0.00 C HETATM 46 CZ3 DTR A 3 3.939 -7.236 -7.659 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.706 -6.580 -7.786 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.575 -7.053 -7.101 1.00 0.00 C HETATM 49 C DTR A 3 1.027 -3.413 -7.734 1.00 0.00 C HETATM 50 O DTR A 3 0.814 -2.968 -8.860 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.810 -6.859 -8.196 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.035 -9.739 -5.527 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.022 -8.875 -6.754 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.625 -5.697 -8.420 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.228 -9.175 -5.125 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.496 -7.414 -5.925 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.528 -5.551 -7.723 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.116 -5.376 -8.746 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.938 -3.509 -6.879 1.00 0.00 H new HETATM 0 H DTR A 3 0.445 -5.456 -5.326 1.00 0.00 H new ATOM 61 N THR A 4 2.196 -3.296 -7.109 1.00 0.00 N ATOM 62 CA THR A 4 3.332 -2.617 -7.720 1.00 0.00 C ATOM 63 C THR A 4 4.626 -3.031 -7.002 1.00 0.00 C ATOM 64 O THR A 4 4.795 -2.719 -5.823 1.00 0.00 O ATOM 65 CB THR A 4 3.155 -1.100 -7.592 1.00 0.00 C ATOM 66 OG1 THR A 4 2.119 -0.823 -6.661 1.00 0.00 O ATOM 67 CG2 THR A 4 2.793 -0.504 -8.953 1.00 0.00 C ATOM 0 H THR A 4 2.380 -3.665 -6.176 1.00 0.00 H new ATOM 0 HA THR A 4 3.389 -2.893 -8.773 1.00 0.00 H new ATOM 0 HB THR A 4 4.088 -0.656 -7.244 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.273 -1.333 -5.839 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.668 0.575 -8.856 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.590 -0.715 -9.666 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.862 -0.946 -9.308 1.00 0.00 H new ATOM 75 N PRO A 5 5.538 -3.725 -7.653 1.00 0.00 N ATOM 76 CA PRO A 5 6.804 -4.159 -6.998 1.00 0.00 C ATOM 77 C PRO A 5 7.822 -3.026 -6.905 1.00 0.00 C ATOM 78 O PRO A 5 9.018 -3.266 -6.739 1.00 0.00 O ATOM 79 CB PRO A 5 7.312 -5.281 -7.900 1.00 0.00 C ATOM 80 CG PRO A 5 6.765 -4.982 -9.258 1.00 0.00 C ATOM 81 CD PRO A 5 5.481 -4.169 -9.060 1.00 0.00 C ATOM 0 HA PRO A 5 6.644 -4.477 -5.968 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.402 -5.310 -7.914 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.971 -6.254 -7.545 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.489 -4.421 -9.849 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.557 -5.904 -9.801 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.439 -3.320 -9.743 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.595 -4.774 -9.250 1.00 0.00 H new ATOM 89 N VAL A 6 7.333 -1.795 -7.013 1.00 0.00 N ATOM 90 CA VAL A 6 8.199 -0.620 -6.940 1.00 0.00 C ATOM 91 C VAL A 6 7.726 0.324 -5.838 1.00 0.00 C ATOM 92 O VAL A 6 8.478 1.186 -5.383 1.00 0.00 O ATOM 93 CB VAL A 6 8.195 0.115 -8.280 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.963 1.018 -8.365 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.460 0.968 -8.396 1.00 0.00 C ATOM 0 H VAL A 6 6.345 -1.584 -7.151 1.00 0.00 H new ATOM 0 HA VAL A 6 9.212 -0.951 -6.711 1.00 0.00 H new ATOM 0 HB VAL A 6 8.169 -0.612 -9.092 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.961 1.542 -9.321 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.061 0.412 -8.282 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.988 1.745 -7.553 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.459 1.493 -9.351 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.485 1.694 -7.583 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.339 0.326 -8.336 1.00 0.00 H new ATOM 105 N CYS A 7 6.477 0.156 -5.416 1.00 0.00 N ATOM 106 CA CYS A 7 5.915 1.001 -4.367 1.00 0.00 C ATOM 107 C CYS A 7 6.163 0.384 -2.993 1.00 0.00 C ATOM 108 O CYS A 7 6.039 -0.828 -2.821 1.00 0.00 O ATOM 109 CB CYS A 7 4.412 1.176 -4.587 1.00 0.00 C ATOM 110 SG CYS A 7 3.578 1.316 -2.985 1.00 0.00 S ATOM 0 H CYS A 7 5.839 -0.551 -5.780 1.00 0.00 H new ATOM 0 HA CYS A 7 6.403 1.975 -4.409 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.223 2.067 -5.186 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.014 0.327 -5.143 1.00 0.00 H new HETATM 115 N NH2 A 8 6.507 1.155 -1.998 1.00 0.00 N TER 118 NH2 A 8