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=-0.0374) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -102:sc= 0.563 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.538 -4.231 1.751 1.00 1.90 N HETATM 2 CA DPN A 1 -4.526 -4.260 2.821 1.00 0.50 C HETATM 3 C DPN A 1 -3.283 -3.421 2.540 1.00 0.71 C HETATM 4 O DPN A 1 -2.446 -3.312 3.422 1.00 1.84 O HETATM 5 CB DPN A 1 -5.145 -3.814 4.150 1.00 2.85 C HETATM 6 CG DPN A 1 -5.214 -2.307 4.362 1.00 4.76 C HETATM 7 CD1 DPN A 1 -6.170 -1.523 3.686 1.00 6.27 C HETATM 8 CD2 DPN A 1 -4.289 -1.681 5.221 1.00 5.80 C HETATM 9 CE1 DPN A 1 -6.184 -0.127 3.858 1.00 8.44 C HETATM 10 CE2 DPN A 1 -4.310 -0.288 5.399 1.00 7.78 C HETATM 11 CZ DPN A 1 -5.255 0.491 4.713 1.00 9.04 C HETATM 0 HZ DPN A 1 -5.268 1.573 4.843 1.00 9.04 H new HETATM 0 HE2 DPN A 1 -3.594 0.188 6.069 1.00 7.78 H new HETATM 0 HE1 DPN A 1 -6.918 0.478 3.326 1.00 8.44 H new HETATM 0 HD2 DPN A 1 -3.551 -2.283 5.752 1.00 5.80 H new HETATM 0 HD1 DPN A 1 -6.899 -1.998 3.030 1.00 6.27 H new HETATM 0 HB3 DPN A 1 -6.154 -4.220 4.216 1.00 2.85 H new HETATM 0 HB2 DPN A 1 -4.570 -4.253 4.965 1.00 2.85 H new HETATM 0 HA DPN A 1 -4.193 -5.297 2.873 1.00 0.50 H new HETATM 0 H2 DPN A 1 -6.402 -4.763 1.852 1.00 1.90 H new HETATM 0 H DPN A 1 -5.374 -3.679 0.909 1.00 1.90 H new ATOM 23 N CYS A 2 -3.180 -2.825 1.350 1.00 0.34 N ATOM 24 CA CYS A 2 -2.354 -1.662 1.040 1.00 0.24 C ATOM 25 C CYS A 2 -2.522 -1.364 -0.451 1.00 0.26 C ATOM 26 O CYS A 2 -1.798 -1.903 -1.282 1.00 0.32 O ATOM 27 CB CYS A 2 -0.880 -1.870 1.423 1.00 0.28 C ATOM 28 SG CYS A 2 -0.458 -1.164 3.048 1.00 0.93 S ATOM 0 H CYS A 2 -3.698 -3.159 0.537 1.00 0.34 H new ATOM 0 HA CYS A 2 -2.682 -0.809 1.634 1.00 0.24 H new ATOM 0 HB2 CYS A 2 -0.659 -2.937 1.429 1.00 0.28 H new ATOM 0 HB3 CYS A 2 -0.245 -1.418 0.661 1.00 0.28 H new ATOM 33 N TYR A 3 -3.523 -0.554 -0.809 1.00 0.28 N ATOM 34 CA TYR A 3 -3.859 -0.279 -2.201 1.00 0.31 C ATOM 35 C TYR A 3 -3.038 0.913 -2.692 1.00 0.24 C ATOM 36 O TYR A 3 -3.548 2.010 -2.899 1.00 0.33 O ATOM 37 CB TYR A 3 -5.373 -0.050 -2.310 1.00 0.40 C ATOM 38 CG TYR A 3 -5.899 0.124 -3.722 1.00 0.52 C ATOM 39 CD1 TYR A 3 -5.872 -0.955 -4.625 1.00 1.46 C ATOM 40 CD2 TYR A 3 -6.447 1.358 -4.122 1.00 1.93 C ATOM 41 CE1 TYR A 3 -6.395 -0.807 -5.922 1.00 1.49 C ATOM 42 CE2 TYR A 3 -6.976 1.512 -5.414 1.00 2.07 C ATOM 43 CZ TYR A 3 -6.955 0.430 -6.321 1.00 0.93 C ATOM 44 OH TYR A 3 -7.480 0.591 -7.569 1.00 1.16 O ATOM 0 H TYR A 3 -4.121 -0.072 -0.138 1.00 0.28 H new ATOM 0 HA TYR A 3 -3.609 -1.124 -2.843 1.00 0.31 H new ATOM 0 HB2 TYR A 3 -5.886 -0.894 -1.849 1.00 0.40 H new ATOM 0 HB3 TYR A 3 -5.633 0.836 -1.731 1.00 0.40 H new ATOM 0 HD1 TYR A 3 -5.448 -1.901 -4.321 1.00 1.46 H new ATOM 0 HD2 TYR A 3 -6.461 2.189 -3.433 1.00 1.93 H new ATOM 0 HE1 TYR A 3 -6.369 -1.637 -6.613 1.00 1.49 H new ATOM 0 HE2 TYR A 3 -7.399 2.459 -5.714 1.00 2.07 H new ATOM 0 HH TYR A 3 -7.820 1.505 -7.665 1.00 1.16 H new HETATM 54 N DTR A 4 -1.737 0.689 -2.850 1.00 0.22 N HETATM 55 CA DTR A 4 -0.781 1.653 -3.363 1.00 0.17 C HETATM 56 CB DTR A 4 -0.589 1.411 -4.865 1.00 0.35 C HETATM 57 CG DTR A 4 0.595 2.082 -5.489 1.00 0.64 C HETATM 58 CD1 DTR A 4 1.685 1.441 -5.962 1.00 1.60 C HETATM 59 NE1 DTR A 4 2.597 2.361 -6.439 1.00 1.70 N HETATM 60 CE2 DTR A 4 2.141 3.653 -6.282 1.00 0.85 C HETATM 61 CZ2 DTR A 4 2.688 4.912 -6.579 1.00 0.77 C HETATM 62 CH2 DTR A 4 1.951 6.069 -6.270 1.00 1.08 C HETATM 63 CZ3 DTR A 4 0.696 5.954 -5.645 1.00 1.63 C HETATM 64 CE3 DTR A 4 0.170 4.684 -5.332 1.00 1.26 C HETATM 65 CD2 DTR A 4 0.863 3.505 -5.668 1.00 0.47 C HETATM 66 C DTR A 4 0.507 1.483 -2.561 1.00 0.17 C HETATM 67 O DTR A 4 0.645 0.517 -1.813 1.00 0.21 O HETATM 0 HZ3 DTR A 4 0.127 6.851 -5.401 1.00 1.63 H new HETATM 0 HZ2 DTR A 4 3.671 4.991 -7.043 1.00 0.77 H new HETATM 0 HH2 DTR A 4 2.351 7.053 -6.514 1.00 1.08 H new HETATM 0 HE3 DTR A 4 -0.790 4.613 -4.821 1.00 1.26 H new HETATM 0 HE1 DTR A 4 3.495 2.116 -6.855 1.00 1.70 H new HETATM 0 HD1 DTR A 4 1.824 0.360 -5.967 1.00 1.60 H new HETATM 0 HB3 DTR A 4 -0.504 0.337 -5.032 1.00 0.35 H new HETATM 0 HB2 DTR A 4 -1.487 1.744 -5.385 1.00 0.35 H new HETATM 0 HA DTR A 4 -1.123 2.682 -3.252 1.00 0.17 H new ATOM 78 N LYS A 5 1.419 2.456 -2.623 1.00 0.23 N ATOM 79 CA LYS A 5 2.686 2.451 -1.887 1.00 0.19 C ATOM 80 C LYS A 5 2.522 2.734 -0.389 1.00 0.13 C ATOM 81 O LYS A 5 3.444 3.161 0.292 1.00 0.40 O ATOM 82 CB LYS A 5 3.679 3.434 -2.527 1.00 0.30 C ATOM 83 CG LYS A 5 3.094 4.806 -2.885 1.00 1.07 C ATOM 84 CD LYS A 5 2.294 5.506 -1.779 1.00 0.32 C ATOM 85 CE LYS A 5 1.447 6.619 -2.386 1.00 0.69 C ATOM 86 NZ LYS A 5 2.277 7.679 -2.995 1.00 0.80 N ATOM 0 H LYS A 5 1.294 3.288 -3.199 1.00 0.23 H new ATOM 0 HA LYS A 5 3.084 1.439 -1.958 1.00 0.19 H new ATOM 0 HB2 LYS A 5 4.515 3.580 -1.843 1.00 0.30 H new ATOM 0 HB3 LYS A 5 4.083 2.981 -3.432 1.00 0.30 H new ATOM 0 HG2 LYS A 5 3.912 5.461 -3.184 1.00 1.07 H new ATOM 0 HG3 LYS A 5 2.447 4.687 -3.754 1.00 1.07 H new ATOM 0 HD2 LYS A 5 1.655 4.786 -1.268 1.00 0.32 H new ATOM 0 HD3 LYS A 5 2.972 5.918 -1.031 1.00 0.32 H new ATOM 0 HE2 LYS A 5 0.784 6.198 -3.142 1.00 0.69 H new ATOM 0 HE3 LYS A 5 0.813 7.054 -1.613 1.00 0.69 H new ATOM 0 HZ1 LYS A 5 1.669 8.470 -3.289 1.00 0.80 H new ATOM 0 HZ2 LYS A 5 2.973 8.017 -2.300 1.00 0.80 H new ATOM 0 HZ3 LYS A 5 2.774 7.297 -3.825 1.00 0.80 H new ATOM 100 N THR A 6 1.311 2.590 0.138 1.00 0.14 N ATOM 101 CA THR A 6 0.984 2.961 1.504 1.00 0.12 C ATOM 102 C THR A 6 1.794 2.144 2.504 1.00 0.20 C ATOM 103 O THR A 6 2.102 2.644 3.582 1.00 0.31 O ATOM 104 CB THR A 6 -0.522 2.804 1.719 1.00 0.14 C ATOM 105 OG1 THR A 6 -0.876 2.791 3.087 1.00 0.33 O ATOM 106 CG2 THR A 6 -1.046 1.534 1.045 1.00 0.29 C ATOM 0 H THR A 6 0.521 2.207 -0.381 1.00 0.14 H new ATOM 0 HA THR A 6 1.250 4.005 1.672 1.00 0.12 H new ATOM 0 HB THR A 6 -0.986 3.677 1.260 1.00 0.14 H new ATOM 0 HG1 THR A 6 -1.847 2.690 3.173 1.00 0.33 H new ATOM 0 HG21 THR A 6 -2.119 1.448 1.215 1.00 0.29 H new ATOM 0 HG22 THR A 6 -0.851 1.583 -0.026 1.00 0.29 H new ATOM 0 HG23 THR A 6 -0.542 0.664 1.466 1.00 0.29 H new ATOM 114 N CYS A 7 2.116 0.899 2.160 1.00 0.21 N ATOM 115 CA CYS A 7 3.095 0.120 2.897 1.00 0.27 C ATOM 116 C CYS A 7 3.843 -0.794 1.940 1.00 0.25 C ATOM 117 O CYS A 7 4.254 -1.893 2.304 1.00 0.33 O ATOM 118 CB CYS A 7 2.418 -0.667 4.017 1.00 0.34 C ATOM 119 SG CYS A 7 1.304 -2.033 3.571 1.00 0.54 S ATOM 0 H CYS A 7 1.705 0.408 1.366 1.00 0.21 H new ATOM 0 HA CYS A 7 3.817 0.790 3.363 1.00 0.27 H new ATOM 0 HB2 CYS A 7 3.202 -1.074 4.656 1.00 0.34 H new ATOM 0 HB3 CYS A 7 1.849 0.040 4.621 1.00 0.34 H new ATOM 124 N THR A 8 3.976 -0.339 0.697 1.00 0.17 N ATOM 125 CA THR A 8 4.547 -1.120 -0.384 1.00 0.16 C ATOM 126 C THR A 8 5.543 -0.242 -1.133 1.00 0.20 C ATOM 127 O THR A 8 6.556 -0.800 -1.606 1.00 1.61 O ATOM 128 CB THR A 8 3.438 -1.726 -1.269 1.00 0.16 C ATOM 129 OG1 THR A 8 3.064 -0.913 -2.360 1.00 0.22 O ATOM 130 CG2 THR A 8 2.159 -2.050 -0.489 1.00 0.23 C ATOM 131 OXT THR A 8 5.295 0.984 -1.157 1.00 1.57 O ATOM 0 H THR A 8 3.684 0.596 0.414 1.00 0.17 H new ATOM 0 HA THR A 8 5.095 -1.981 -0.002 1.00 0.16 H new ATOM 0 HB THR A 8 3.898 -2.641 -1.643 1.00 0.16 H new ATOM 0 HG1 THR A 8 2.217 -0.463 -2.157 1.00 0.22 H new ATOM 0 HG21 THR A 8 1.417 -2.473 -1.166 1.00 0.23 H new ATOM 0 HG22 THR A 8 2.385 -2.770 0.297 1.00 0.23 H new ATOM 0 HG23 THR A 8 1.764 -1.137 -0.043 1.00 0.23 H new TER 139 THR A 8