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+ -173:sc= 0 (180deg=-0.0496) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.451 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.139 -4.544 3.616 1.00 0.98 N HETATM 2 CA DPN A 1 -4.777 -4.299 2.206 1.00 0.41 C HETATM 3 C DPN A 1 -3.797 -3.130 2.167 1.00 0.31 C HETATM 4 O DPN A 1 -3.698 -2.433 3.171 1.00 0.81 O HETATM 5 CB DPN A 1 -4.264 -5.585 1.538 1.00 1.61 C HETATM 6 CG DPN A 1 -3.386 -6.448 2.424 1.00 2.01 C HETATM 7 CD1 DPN A 1 -2.131 -5.981 2.861 1.00 2.81 C HETATM 8 CD2 DPN A 1 -3.850 -7.708 2.848 1.00 3.51 C HETATM 9 CE1 DPN A 1 -1.353 -6.771 3.725 1.00 3.73 C HETATM 10 CE2 DPN A 1 -3.068 -8.496 3.707 1.00 4.46 C HETATM 11 CZ DPN A 1 -1.821 -8.027 4.149 1.00 4.21 C HETATM 0 HZ DPN A 1 -1.216 -8.636 4.820 1.00 4.21 H new HETATM 0 HE2 DPN A 1 -3.429 -9.472 4.031 1.00 4.46 H new HETATM 0 HE1 DPN A 1 -0.384 -6.409 4.067 1.00 3.73 H new HETATM 0 HD2 DPN A 1 -4.819 -8.073 2.508 1.00 3.51 H new HETATM 0 HD1 DPN A 1 -1.764 -5.009 2.530 1.00 2.81 H new HETATM 0 HB3 DPN A 1 -5.120 -6.175 1.211 1.00 1.61 H new HETATM 0 HB2 DPN A 1 -3.702 -5.315 0.644 1.00 1.61 H new HETATM 0 HA DPN A 1 -5.649 -4.017 1.615 1.00 0.41 H new HETATM 0 H2 DPN A 1 -5.790 -5.293 3.853 1.00 0.98 H new HETATM 0 H DPN A 1 -4.738 -3.965 4.354 1.00 0.98 H new ATOM 23 N CYS A 2 -3.124 -2.878 1.040 1.00 0.28 N ATOM 24 CA CYS A 2 -2.294 -1.702 0.835 1.00 0.18 C ATOM 25 C CYS A 2 -2.424 -1.347 -0.640 1.00 0.17 C ATOM 26 O CYS A 2 -1.595 -1.732 -1.458 1.00 0.23 O ATOM 27 CB CYS A 2 -0.841 -1.983 1.245 1.00 0.28 C ATOM 28 SG CYS A 2 -0.567 -1.864 3.035 1.00 0.50 S ATOM 0 H CYS A 2 -3.146 -3.502 0.233 1.00 0.28 H new ATOM 0 HA CYS A 2 -2.614 -0.864 1.454 1.00 0.18 H new ATOM 0 HB2 CYS A 2 -0.561 -2.981 0.907 1.00 0.28 H new ATOM 0 HB3 CYS A 2 -0.184 -1.278 0.736 1.00 0.28 H new ATOM 33 N TYR A 3 -3.523 -0.679 -0.990 1.00 0.21 N ATOM 34 CA TYR A 3 -3.807 -0.313 -2.367 1.00 0.22 C ATOM 35 C TYR A 3 -3.007 0.941 -2.703 1.00 0.23 C ATOM 36 O TYR A 3 -3.518 2.057 -2.629 1.00 0.43 O ATOM 37 CB TYR A 3 -5.317 -0.097 -2.534 1.00 0.30 C ATOM 38 CG TYR A 3 -5.766 0.315 -3.925 1.00 0.57 C ATOM 39 CD1 TYR A 3 -5.275 -0.353 -5.065 1.00 1.53 C ATOM 40 CD2 TYR A 3 -6.702 1.354 -4.076 1.00 2.02 C ATOM 41 CE1 TYR A 3 -5.718 0.013 -6.348 1.00 1.64 C ATOM 42 CE2 TYR A 3 -7.155 1.722 -5.355 1.00 2.28 C ATOM 43 CZ TYR A 3 -6.667 1.050 -6.497 1.00 1.32 C ATOM 44 OH TYR A 3 -7.128 1.404 -7.730 1.00 1.70 O ATOM 0 H TYR A 3 -4.236 -0.380 -0.325 1.00 0.21 H new ATOM 0 HA TYR A 3 -3.513 -1.105 -3.056 1.00 0.22 H new ATOM 0 HB2 TYR A 3 -5.831 -1.019 -2.263 1.00 0.30 H new ATOM 0 HB3 TYR A 3 -5.638 0.667 -1.826 1.00 0.30 H new ATOM 0 HD1 TYR A 3 -4.555 -1.150 -4.952 1.00 1.53 H new ATOM 0 HD2 TYR A 3 -7.075 1.872 -3.205 1.00 2.02 H new ATOM 0 HE1 TYR A 3 -5.334 -0.497 -7.219 1.00 1.64 H new ATOM 0 HE2 TYR A 3 -7.876 2.519 -5.464 1.00 2.28 H new ATOM 0 HH TYR A 3 -7.775 2.134 -7.640 1.00 1.70 H new HETATM 54 N DTR A 4 -1.728 0.763 -3.024 1.00 0.18 N HETATM 55 CA DTR A 4 -0.832 1.866 -3.294 1.00 0.23 C HETATM 56 CB DTR A 4 -0.612 2.010 -4.804 1.00 0.51 C HETATM 57 CG DTR A 4 -0.224 3.384 -5.244 1.00 1.50 C HETATM 58 CD1 DTR A 4 -0.713 4.519 -4.703 1.00 3.87 C HETATM 59 NE1 DTR A 4 -0.250 5.605 -5.404 1.00 4.24 N HETATM 60 CE2 DTR A 4 0.614 5.232 -6.412 1.00 2.22 C HETATM 61 CZ2 DTR A 4 1.337 5.954 -7.372 1.00 2.05 C HETATM 62 CH2 DTR A 4 2.129 5.252 -8.297 1.00 2.26 C HETATM 63 CZ3 DTR A 4 2.183 3.848 -8.250 1.00 3.49 C HETATM 64 CE3 DTR A 4 1.452 3.135 -7.282 1.00 2.66 C HETATM 65 CD2 DTR A 4 0.650 3.807 -6.335 1.00 0.88 C HETATM 66 C DTR A 4 0.460 1.655 -2.527 1.00 0.13 C HETATM 67 O DTR A 4 0.572 0.701 -1.765 1.00 0.17 O HETATM 0 HZ3 DTR A 4 2.797 3.307 -8.970 1.00 3.49 H new HETATM 0 HZ2 DTR A 4 1.286 7.042 -7.401 1.00 2.05 H new HETATM 0 HH2 DTR A 4 2.700 5.795 -9.050 1.00 2.26 H new HETATM 0 HE3 DTR A 4 1.506 2.046 -7.263 1.00 2.66 H new HETATM 0 HE1 DTR A 4 -0.513 6.570 -5.204 1.00 4.24 H new HETATM 0 HD1 DTR A 4 -1.376 4.567 -3.839 1.00 3.87 H new HETATM 0 HB3 DTR A 4 0.164 1.310 -5.114 1.00 0.51 H new HETATM 0 HB2 DTR A 4 -1.527 1.721 -5.321 1.00 0.51 H new HETATM 0 HA DTR A 4 -1.269 2.805 -2.953 1.00 0.23 H new ATOM 78 N LYS A 5 1.397 2.604 -2.614 1.00 0.16 N ATOM 79 CA LYS A 5 2.669 2.501 -1.901 1.00 0.17 C ATOM 80 C LYS A 5 2.529 2.630 -0.381 1.00 0.15 C ATOM 81 O LYS A 5 3.521 2.692 0.331 1.00 0.30 O ATOM 82 CB LYS A 5 3.711 3.484 -2.463 1.00 0.26 C ATOM 83 CG LYS A 5 3.690 4.896 -1.850 1.00 0.72 C ATOM 84 CD LYS A 5 2.323 5.588 -1.900 1.00 0.39 C ATOM 85 CE LYS A 5 1.925 5.914 -3.341 1.00 1.08 C ATOM 86 NZ LYS A 5 2.728 7.016 -3.916 1.00 1.51 N ATOM 0 H LYS A 5 1.296 3.452 -3.172 1.00 0.16 H new ATOM 0 HA LYS A 5 3.032 1.489 -2.079 1.00 0.17 H new ATOM 0 HB2 LYS A 5 4.703 3.058 -2.315 1.00 0.26 H new ATOM 0 HB3 LYS A 5 3.559 3.572 -3.539 1.00 0.26 H new ATOM 0 HG2 LYS A 5 4.014 4.833 -0.811 1.00 0.72 H new ATOM 0 HG3 LYS A 5 4.417 5.517 -2.373 1.00 0.72 H new ATOM 0 HD2 LYS A 5 1.569 4.944 -1.448 1.00 0.39 H new ATOM 0 HD3 LYS A 5 2.354 6.505 -1.311 1.00 0.39 H new ATOM 0 HE2 LYS A 5 2.043 5.023 -3.957 1.00 1.08 H new ATOM 0 HE3 LYS A 5 0.869 6.184 -3.371 1.00 1.08 H new ATOM 0 HZ1 LYS A 5 2.343 7.277 -4.846 1.00 1.51 H new ATOM 0 HZ2 LYS A 5 2.691 7.840 -3.282 1.00 1.51 H new ATOM 0 HZ3 LYS A 5 3.715 6.706 -4.024 1.00 1.51 H new ATOM 100 N THR A 6 1.304 2.703 0.134 1.00 0.10 N ATOM 101 CA THR A 6 0.981 2.964 1.523 1.00 0.11 C ATOM 102 C THR A 6 1.760 2.087 2.501 1.00 0.15 C ATOM 103 O THR A 6 2.042 2.546 3.604 1.00 0.24 O ATOM 104 CB THR A 6 -0.531 2.804 1.696 1.00 0.14 C ATOM 105 OG1 THR A 6 -0.945 2.961 3.037 1.00 0.23 O ATOM 106 CG2 THR A 6 -1.018 1.457 1.153 1.00 0.25 C ATOM 0 H THR A 6 0.471 2.574 -0.441 1.00 0.10 H new ATOM 0 HA THR A 6 1.284 3.983 1.766 1.00 0.11 H new ATOM 0 HB THR A 6 -0.986 3.605 1.114 1.00 0.14 H new ATOM 0 HG1 THR A 6 -1.917 2.851 3.094 1.00 0.23 H new ATOM 0 HG21 THR A 6 -2.096 1.377 1.292 1.00 0.25 H new ATOM 0 HG22 THR A 6 -0.783 1.386 0.091 1.00 0.25 H new ATOM 0 HG23 THR A 6 -0.522 0.648 1.689 1.00 0.25 H new ATOM 114 N CYS A 7 2.072 0.843 2.131 1.00 0.16 N ATOM 115 CA CYS A 7 2.999 0.028 2.900 1.00 0.19 C ATOM 116 C CYS A 7 3.854 -0.831 1.973 1.00 0.26 C ATOM 117 O CYS A 7 4.302 -1.910 2.355 1.00 0.37 O ATOM 118 CB CYS A 7 2.235 -0.828 3.912 1.00 0.20 C ATOM 119 SG CYS A 7 1.390 -2.338 3.333 1.00 0.47 S ATOM 0 H CYS A 7 1.693 0.383 1.303 1.00 0.16 H new ATOM 0 HA CYS A 7 3.671 0.683 3.454 1.00 0.19 H new ATOM 0 HB2 CYS A 7 2.938 -1.122 4.691 1.00 0.20 H new ATOM 0 HB3 CYS A 7 1.486 -0.191 4.383 1.00 0.20 H new ATOM 124 N THR A 8 4.038 -0.364 0.742 1.00 0.21 N ATOM 125 CA THR A 8 4.640 -1.151 -0.323 1.00 0.23 C ATOM 126 C THR A 8 5.747 -0.348 -1.005 1.00 0.36 C ATOM 127 O THR A 8 6.180 0.663 -0.415 1.00 1.67 O ATOM 128 CB THR A 8 3.559 -1.665 -1.298 1.00 0.22 C ATOM 129 OG1 THR A 8 3.379 -0.808 -2.404 1.00 0.37 O ATOM 130 CG2 THR A 8 2.187 -1.881 -0.654 1.00 0.25 C ATOM 131 OXT THR A 8 6.093 -0.734 -2.144 1.00 1.61 O ATOM 0 H THR A 8 3.771 0.578 0.456 1.00 0.21 H new ATOM 0 HA THR A 8 5.112 -2.040 0.096 1.00 0.23 H new ATOM 0 HB THR A 8 3.950 -2.630 -1.622 1.00 0.22 H new ATOM 0 HG1 THR A 8 2.687 -1.175 -2.993 1.00 0.37 H new ATOM 0 HG21 THR A 8 1.485 -2.242 -1.406 1.00 0.25 H new ATOM 0 HG22 THR A 8 2.272 -2.616 0.146 1.00 0.25 H new ATOM 0 HG23 THR A 8 1.825 -0.938 -0.243 1.00 0.25 H new TER 139 THR A 8