USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 65 hydrogens (21 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 4 DTR HN2 : A 4 DTR N : A 3 TYR C :(H bumps) USER MOD NoAdj-H: A 4 DTR H : A 4 DTR N : A 3 TYR C :(H bumps) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 165:sc=-0.000819 (180deg=-0.167) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -109:sc= 0.108 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.136 -4.433 3.714 1.00 1.00 N HETATM 2 CA DPN A 1 -4.669 -4.281 2.322 1.00 0.31 C HETATM 3 C DPN A 1 -3.786 -3.042 2.233 1.00 0.31 C HETATM 4 O DPN A 1 -3.788 -2.266 3.182 1.00 0.82 O HETATM 5 CB DPN A 1 -4.005 -5.568 1.803 1.00 1.46 C HETATM 6 CG DPN A 1 -3.081 -6.314 2.753 1.00 1.95 C HETATM 7 CD1 DPN A 1 -3.095 -7.721 2.738 1.00 3.06 C HETATM 8 CD2 DPN A 1 -2.212 -5.641 3.639 1.00 2.79 C HETATM 9 CE1 DPN A 1 -2.275 -8.454 3.612 1.00 4.05 C HETATM 10 CE2 DPN A 1 -1.403 -6.375 4.524 1.00 3.86 C HETATM 11 CZ DPN A 1 -1.435 -7.780 4.514 1.00 4.24 C HETATM 0 HZ DPN A 1 -0.809 -8.346 5.205 1.00 4.24 H new HETATM 0 HE2 DPN A 1 -0.748 -5.852 5.221 1.00 3.86 H new HETATM 0 HE1 DPN A 1 -2.291 -9.544 3.590 1.00 4.05 H new HETATM 0 HD2 DPN A 1 -2.168 -4.552 3.637 1.00 2.79 H new HETATM 0 HD1 DPN A 1 -3.748 -8.247 2.042 1.00 3.06 H new HETATM 0 HB3 DPN A 1 -4.795 -6.253 1.495 1.00 1.46 H new HETATM 0 HB2 DPN A 1 -3.435 -5.315 0.909 1.00 1.46 H new HETATM 0 HA DPN A 1 -5.517 -4.127 1.654 1.00 0.31 H new HETATM 0 H2 DPN A 1 -5.743 -5.213 3.966 1.00 1.00 H new HETATM 0 H DPN A 1 -4.852 -3.758 4.424 1.00 1.00 H new ATOM 23 N CYS A 2 -3.077 -2.828 1.119 1.00 0.25 N ATOM 24 CA CYS A 2 -2.254 -1.651 0.894 1.00 0.17 C ATOM 25 C CYS A 2 -2.339 -1.332 -0.593 1.00 0.18 C ATOM 26 O CYS A 2 -1.497 -1.761 -1.374 1.00 0.24 O ATOM 27 CB CYS A 2 -0.811 -1.929 1.336 1.00 0.26 C ATOM 28 SG CYS A 2 -0.590 -1.983 3.135 1.00 0.52 S ATOM 0 H CYS A 2 -3.064 -3.485 0.339 1.00 0.25 H new ATOM 0 HA CYS A 2 -2.602 -0.798 1.476 1.00 0.17 H new ATOM 0 HB2 CYS A 2 -0.488 -2.880 0.912 1.00 0.26 H new ATOM 0 HB3 CYS A 2 -0.160 -1.158 0.923 1.00 0.26 H new ATOM 33 N TYR A 3 -3.404 -0.640 -1.004 1.00 0.19 N ATOM 34 CA TYR A 3 -3.664 -0.379 -2.413 1.00 0.23 C ATOM 35 C TYR A 3 -2.867 0.855 -2.837 1.00 0.21 C ATOM 36 O TYR A 3 -3.398 1.958 -2.942 1.00 0.32 O ATOM 37 CB TYR A 3 -5.179 -0.232 -2.635 1.00 0.32 C ATOM 38 CG TYR A 3 -5.660 -0.498 -4.055 1.00 0.58 C ATOM 39 CD1 TYR A 3 -4.999 0.053 -5.171 1.00 1.82 C ATOM 40 CD2 TYR A 3 -6.794 -1.310 -4.258 1.00 1.90 C ATOM 41 CE1 TYR A 3 -5.448 -0.226 -6.473 1.00 1.94 C ATOM 42 CE2 TYR A 3 -7.256 -1.584 -5.557 1.00 2.14 C ATOM 43 CZ TYR A 3 -6.577 -1.047 -6.674 1.00 1.30 C ATOM 44 OH TYR A 3 -7.002 -1.305 -7.943 1.00 1.67 O ATOM 0 H TYR A 3 -4.103 -0.249 -0.372 1.00 0.19 H new ATOM 0 HA TYR A 3 -3.337 -1.209 -3.039 1.00 0.23 H new ATOM 0 HB2 TYR A 3 -5.696 -0.915 -1.961 1.00 0.32 H new ATOM 0 HB3 TYR A 3 -5.474 0.779 -2.353 1.00 0.32 H new ATOM 0 HD1 TYR A 3 -4.142 0.694 -5.025 1.00 1.82 H new ATOM 0 HD2 TYR A 3 -7.313 -1.726 -3.407 1.00 1.90 H new ATOM 0 HE1 TYR A 3 -4.927 0.190 -7.323 1.00 1.94 H new ATOM 0 HE2 TYR A 3 -8.129 -2.204 -5.701 1.00 2.14 H new ATOM 0 HH TYR A 3 -7.790 -1.887 -7.912 1.00 1.67 H new HETATM 54 N DTR A 4 -1.572 0.673 -3.069 1.00 0.18 N HETATM 55 CA DTR A 4 -0.658 1.740 -3.451 1.00 0.16 C HETATM 56 CB DTR A 4 -0.239 1.572 -4.921 1.00 0.28 C HETATM 57 CG DTR A 4 1.053 2.226 -5.318 1.00 0.65 C HETATM 58 CD1 DTR A 4 2.267 1.631 -5.285 1.00 1.62 C HETATM 59 NE1 DTR A 4 3.240 2.524 -5.682 1.00 1.77 N HETATM 60 CE2 DTR A 4 2.712 3.775 -5.911 1.00 0.96 C HETATM 61 CZ2 DTR A 4 3.280 5.015 -6.238 1.00 0.93 C HETATM 62 CH2 DTR A 4 2.449 6.140 -6.352 1.00 1.06 C HETATM 63 CZ3 DTR A 4 1.067 6.017 -6.119 1.00 1.54 C HETATM 64 CE3 DTR A 4 0.516 4.770 -5.764 1.00 1.18 C HETATM 65 CD2 DTR A 4 1.316 3.615 -5.677 1.00 0.48 C HETATM 66 C DTR A 4 0.523 1.689 -2.494 1.00 0.13 C HETATM 67 O DTR A 4 0.633 0.760 -1.704 1.00 0.19 O HETATM 0 HZ3 DTR A 4 0.420 6.889 -6.213 1.00 1.54 H new HETATM 0 HZ2 DTR A 4 4.354 5.104 -6.402 1.00 0.93 H new HETATM 0 HH2 DTR A 4 2.873 7.107 -6.621 1.00 1.06 H new HETATM 0 HE3 DTR A 4 -0.551 4.698 -5.553 1.00 1.18 H new HETATM 0 HE1 DTR A 4 4.226 2.288 -5.792 1.00 1.77 H new HETATM 0 HD1 DTR A 4 2.449 0.598 -4.988 1.00 1.62 H new HETATM 0 HB3 DTR A 4 -0.165 0.506 -5.137 1.00 0.28 H new HETATM 0 HB2 DTR A 4 -1.033 1.970 -5.552 1.00 0.28 H new HETATM 0 HA DTR A 4 -1.129 2.720 -3.379 1.00 0.16 H new ATOM 78 N LYS A 5 1.370 2.725 -2.483 1.00 0.20 N ATOM 79 CA LYS A 5 2.655 2.675 -1.798 1.00 0.18 C ATOM 80 C LYS A 5 2.516 2.688 -0.276 1.00 0.10 C ATOM 81 O LYS A 5 3.498 2.705 0.450 1.00 0.28 O ATOM 82 CB LYS A 5 3.595 3.784 -2.297 1.00 0.31 C ATOM 83 CG LYS A 5 3.454 5.150 -1.612 1.00 0.81 C ATOM 84 CD LYS A 5 2.036 5.731 -1.574 1.00 0.34 C ATOM 85 CE LYS A 5 1.575 6.144 -2.972 1.00 0.73 C ATOM 86 NZ LYS A 5 0.124 6.430 -3.008 1.00 2.52 N ATOM 0 H LYS A 5 1.180 3.613 -2.947 1.00 0.20 H new ATOM 0 HA LYS A 5 3.108 1.716 -2.050 1.00 0.18 H new ATOM 0 HB2 LYS A 5 4.623 3.443 -2.174 1.00 0.31 H new ATOM 0 HB3 LYS A 5 3.430 3.918 -3.366 1.00 0.31 H new ATOM 0 HG2 LYS A 5 3.818 5.062 -0.588 1.00 0.81 H new ATOM 0 HG3 LYS A 5 4.105 5.861 -2.122 1.00 0.81 H new ATOM 0 HD2 LYS A 5 1.347 4.992 -1.164 1.00 0.34 H new ATOM 0 HD3 LYS A 5 2.011 6.594 -0.909 1.00 0.34 H new ATOM 0 HE2 LYS A 5 2.128 7.027 -3.291 1.00 0.73 H new ATOM 0 HE3 LYS A 5 1.807 5.349 -3.681 1.00 0.73 H new ATOM 0 HZ1 LYS A 5 -0.107 6.942 -3.883 1.00 2.52 H new ATOM 0 HZ2 LYS A 5 -0.407 5.536 -2.980 1.00 2.52 H new ATOM 0 HZ3 LYS A 5 -0.135 7.013 -2.187 1.00 2.52 H new ATOM 100 N THR A 6 1.282 2.720 0.216 1.00 0.09 N ATOM 101 CA THR A 6 0.912 2.926 1.595 1.00 0.09 C ATOM 102 C THR A 6 1.618 1.963 2.549 1.00 0.15 C ATOM 103 O THR A 6 1.816 2.319 3.706 1.00 0.32 O ATOM 104 CB THR A 6 -0.610 2.804 1.677 1.00 0.13 C ATOM 105 OG1 THR A 6 -1.094 3.158 2.952 1.00 0.28 O ATOM 106 CG2 THR A 6 -1.039 1.382 1.313 1.00 0.29 C ATOM 0 H THR A 6 0.467 2.594 -0.384 1.00 0.09 H new ATOM 0 HA THR A 6 1.234 3.916 1.918 1.00 0.09 H new ATOM 0 HB THR A 6 -1.043 3.503 0.961 1.00 0.13 H new ATOM 0 HG1 THR A 6 -2.070 3.070 2.968 1.00 0.28 H new ATOM 0 HG21 THR A 6 -2.124 1.303 1.374 1.00 0.29 H new ATOM 0 HG22 THR A 6 -0.715 1.153 0.298 1.00 0.29 H new ATOM 0 HG23 THR A 6 -0.584 0.676 2.008 1.00 0.29 H new ATOM 114 N CYS A 7 1.957 0.749 2.104 1.00 0.14 N ATOM 115 CA CYS A 7 2.922 -0.074 2.820 1.00 0.18 C ATOM 116 C CYS A 7 3.717 -0.923 1.834 1.00 0.22 C ATOM 117 O CYS A 7 4.141 -2.032 2.153 1.00 0.31 O ATOM 118 CB CYS A 7 2.231 -0.919 3.895 1.00 0.21 C ATOM 119 SG CYS A 7 1.368 -2.452 3.417 1.00 0.48 S ATOM 0 H CYS A 7 1.578 0.322 1.259 1.00 0.14 H new ATOM 0 HA CYS A 7 3.628 0.573 3.340 1.00 0.18 H new ATOM 0 HB2 CYS A 7 2.985 -1.186 4.635 1.00 0.21 H new ATOM 0 HB3 CYS A 7 1.505 -0.279 4.397 1.00 0.21 H new ATOM 124 N THR A 8 3.881 -0.403 0.620 1.00 0.16 N ATOM 125 CA THR A 8 4.481 -1.131 -0.487 1.00 0.17 C ATOM 126 C THR A 8 5.591 -0.288 -1.116 1.00 0.23 C ATOM 127 O THR A 8 5.858 -0.506 -2.319 1.00 1.65 O ATOM 128 CB THR A 8 3.396 -1.586 -1.485 1.00 0.24 C ATOM 129 OG1 THR A 8 3.159 -0.633 -2.499 1.00 0.34 O ATOM 130 CG2 THR A 8 2.056 -1.929 -0.822 1.00 0.29 C ATOM 131 OXT THR A 8 6.111 0.599 -0.407 1.00 1.68 O ATOM 0 H THR A 8 3.597 0.546 0.378 1.00 0.16 H new ATOM 0 HA THR A 8 4.952 -2.046 -0.128 1.00 0.17 H new ATOM 0 HB THR A 8 3.808 -2.495 -1.924 1.00 0.24 H new ATOM 0 HG1 THR A 8 2.283 -0.217 -2.358 1.00 0.34 H new ATOM 0 HG21 THR A 8 1.342 -2.241 -1.584 1.00 0.29 H new ATOM 0 HG22 THR A 8 2.200 -2.739 -0.107 1.00 0.29 H new ATOM 0 HG23 THR A 8 1.672 -1.051 -0.302 1.00 0.29 H new TER 139 THR A 8