NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
416327 |
2dj2   |
11104 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dj2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.030
_Stereo_assign_list.Total_e_high_states 625.826
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 7 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 VAL QG 13 no 100.0 100.0 15.025 15.025 0.000 32 4 no 0.012 0 0
1 10 LEU QB 31 no 100.0 100.0 2.661 2.661 0.000 20 7 no 0.019 0 0
1 10 LEU QD 15 no 100.0 100.0 27.943 27.943 0.000 30 13 no 0.016 0 0
1 12 LEU QB 27 no 100.0 100.0 2.709 2.710 0.000 21 11 no 0.042 0 0
1 12 LEU QD 3 no 100.0 100.0 35.271 35.276 0.004 56 22 no 0.076 0 0
1 14 LYS QB 29 no 100.0 99.9 3.236 3.238 0.002 20 4 no 0.063 0 0
1 14 LYS QG 54 no 100.0 100.0 3.500 3.500 0.000 16 2 no 0.038 0 0
1 15 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 16 ASN QB 70 no 100.0 100.0 1.575 1.576 0.000 13 6 no 0.044 0 0
1 16 ASN QD 56 no 100.0 100.0 2.072 2.072 0.000 16 8 no 0.013 0 0
1 17 PHE QB 20 no 100.0 100.0 3.505 3.505 0.000 23 11 no 0.026 0 0
1 20 VAL QG 16 no 100.0 100.0 25.004 25.006 0.003 29 11 no 0.073 0 0
1 21 VAL QG 12 no 100.0 100.0 17.242 17.243 0.000 40 10 no 0.042 0 0
1 22 ASN QB 69 no 100.0 100.0 1.753 1.753 0.000 13 6 no 0.008 0 0
1 22 ASN QD 61 no 100.0 100.0 1.272 1.272 0.000 15 6 no 0.002 0 0
1 23 ASN QB 82 no 100.0 100.0 5.473 5.473 0.000 11 5 no 0.019 0 0
1 23 ASN QD 105 no 100.0 100.0 1.494 1.494 0.000 8 4 no 0.008 0 0
1 26 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 27 ILE QG 71 no 100.0 100.0 5.830 5.830 0.000 13 7 no 0.013 0 0
1 28 LEU QB 24 no 100.0 100.0 6.673 6.673 0.000 21 8 no 0.019 0 0
1 28 LEU QD 9 no 100.0 100.0 19.074 19.074 0.000 46 16 no 0.007 0 0
1 29 VAL QG 8 no 100.0 100.0 37.852 37.852 0.000 46 11 no 0.022 0 0
1 30 GLU QB 60 no 100.0 100.0 0.794 0.794 0.000 15 4 no 0.000 0 0
1 30 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 31 PHE QB 30 no 100.0 100.0 1.864 1.864 0.000 20 5 no 0.010 0 0
1 32 TYR QB 75 no 100.0 100.0 1.748 1.748 0.000 12 3 no 0.015 0 0
1 34 PRO QB 107 no 100.0 100.0 4.862 4.863 0.001 7 0 no 0.040 0 0
1 34 PRO QD 22 no 100.0 100.0 1.543 1.543 0.000 21 0 no 0.000 0 0
1 35 TRP QB 95 no 100.0 100.0 0.647 0.647 0.000 8 0 no 0.010 0 0
1 36 CYS QB 87 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 37 GLY QA 80 no 100.0 99.9 1.301 1.302 0.001 11 0 no 0.142 0 0
1 38 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 39 CYS QB 131 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 41 LYS QB 122 no 100.0 100.0 4.627 4.628 0.001 5 0 no 0.066 0 0
1 41 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 LEU QD 4 no 100.0 100.0 40.691 40.691 0.000 54 22 no 0.068 0 0
1 44 PRO QB 106 no 100.0 100.0 1.479 1.479 0.000 7 0 no 0.016 0 0
1 44 PRO QD 72 no 100.0 100.0 1.898 1.898 0.000 12 0 no 0.000 0 0
1 45 GLU QB 41 no 100.0 100.0 1.939 1.939 0.000 18 2 no 0.010 0 0
1 45 GLU QG 49 no 100.0 100.0 2.275 2.275 0.000 17 2 no 0.027 0 0
1 46 TYR QB 18 no 100.0 100.0 1.332 1.332 0.000 23 6 no 0.028 0 0
1 47 GLU QB 92 no 100.0 100.0 1.812 1.812 0.000 9 0 no 0.017 0 0
1 47 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LYS QB 55 no 100.0 100.0 2.257 2.257 0.000 16 3 no 0.000 0 0
1 48 LYS QD 99 no 100.0 100.0 1.222 1.222 0.000 8 3 no 0.003 0 0
1 48 LYS QG 117 no 100.0 100.0 0.756 0.756 0.000 6 0 no 0.000 0 0
1 51 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 53 LEU QB 46 no 100.0 100.0 1.552 1.552 0.000 18 6 no 0.022 0 0
1 53 LEU QD 6 no 100.0 100.0 23.606 23.606 0.000 48 19 no 0.058 0 0
1 55 LYS QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QG 116 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 56 ARG QB 67 no 100.0 100.0 0.556 0.556 0.000 13 1 no 0.011 0 0
1 56 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.058 0 0
1 56 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 58 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 59 PRO QD 108 no 100.0 100.0 1.021 1.021 0.000 7 4 no 0.000 0 0
1 59 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 60 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 61 PRO QB 84 no 100.0 100.0 2.342 2.342 0.000 11 6 no 0.000 0 0
1 61 PRO QD 52 no 100.0 100.0 4.118 4.118 0.000 16 0 no 0.040 0 0
1 61 PRO QG 65 no 100.0 100.0 4.474 4.475 0.000 14 5 no 0.015 0 0
1 62 LEU QB 17 no 100.0 99.9 3.566 3.571 0.005 24 6 no 0.081 0 0
1 62 LEU QD 5 no 100.0 100.0 21.687 21.687 0.000 53 16 no 0.014 0 0
1 64 LYS QB 28 no 100.0 100.0 1.397 1.397 0.000 20 2 no 0.006 0 0
1 64 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 64 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 65 VAL QG 2 no 100.0 100.0 53.441 53.442 0.001 59 16 no 0.071 0 0
1 66 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.057 0 0
1 69 GLU QB 50 no 100.0 99.9 0.965 0.966 0.001 17 5 no 0.058 0 0
1 69 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLN QB 14 no 100.0 100.0 3.779 3.779 0.000 30 10 no 0.037 0 0
1 70 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 70 GLN QG 19 no 100.0 100.0 1.913 1.913 0.000 23 8 no 0.043 0 0
1 73 LEU QB 25 no 100.0 100.0 1.718 1.718 0.000 21 9 no 0.036 0 0
1 73 LEU QD 1 no 100.0 100.0 39.161 39.161 0.000 62 22 no 0.026 0 0
1 75 LYS QG 111 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 76 ARG QB 45 no 100.0 100.0 1.751 1.751 0.000 18 5 no 0.014 0 0
1 76 ARG QD 37 no 100.0 100.0 0.572 0.572 0.000 19 5 no 0.013 0 0
1 76 ARG QG 93 no 100.0 100.0 0.522 0.522 0.000 8 0 no 0.000 0 0
1 77 PHE QB 39 no 100.0 100.0 2.641 2.641 0.000 19 7 no 0.013 0 0
1 78 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 VAL QG 7 no 100.0 100.0 32.926 32.926 0.000 47 9 no 0.026 0 0
1 81 GLY QA 120 no 100.0 99.6 0.807 0.810 0.003 6 1 no 0.080 0 0
1 82 TYR QB 58 no 100.0 100.0 1.179 1.179 0.000 15 2 no 0.029 0 0
1 83 PRO QB 81 no 100.0 100.0 0.911 0.911 0.000 11 5 no 0.010 0 0
1 83 PRO QD 88 no 100.0 100.0 1.282 1.282 0.000 10 4 no 0.014 0 0
1 83 PRO QG 123 no 100.0 100.0 2.260 2.260 0.000 5 3 no 0.002 0 0
1 85 LEU QB 33 no 100.0 100.0 1.305 1.305 0.000 20 11 no 0.000 0 0
1 85 LEU QD 11 no 100.0 100.0 20.017 20.017 0.000 42 17 no 0.019 0 0
1 86 LYS QB 35 no 100.0 100.0 2.771 2.771 0.000 19 3 no 0.000 0 0
1 86 LYS QD 63 no 100.0 100.0 2.721 2.721 0.000 14 2 no 0.015 0 0
1 86 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 86 LYS QG 53 no 100.0 100.0 3.794 3.795 0.000 16 1 no 0.022 0 0
1 87 ILE QG 43 no 100.0 100.0 4.403 4.403 0.000 18 4 no 0.009 0 0
1 88 PHE QB 42 no 100.0 100.0 1.095 1.095 0.000 18 4 no 0.007 0 0
1 89 ARG QB 68 no 100.0 100.0 1.418 1.418 0.000 13 4 no 0.029 0 0
1 89 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 ARG QG 57 no 100.0 100.0 3.718 3.718 0.000 15 0 no 0.000 0 0
1 90 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 LYS QG 91 no 100.0 100.0 0.724 0.724 0.000 9 0 no 0.000 0 0
1 91 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 92 ARG QB 90 no 100.0 100.0 0.572 0.572 0.000 9 0 no 0.013 0 0
1 92 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 93 PRO QB 62 no 100.0 100.0 1.566 1.566 0.000 14 0 no 0.007 0 0
1 93 PRO QD 59 no 100.0 100.0 1.710 1.710 0.000 15 4 no 0.035 0 0
1 93 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 PHE QB 66 no 100.0 100.0 1.492 1.492 0.000 13 0 no 0.003 0 0
1 95 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 TYR QB 26 no 100.0 100.0 1.445 1.445 0.000 21 11 no 0.003 0 0
1 98 GLY QA 78 no 100.0 100.0 0.619 0.619 0.000 12 5 no 0.000 0 0
1 99 PRO QB 76 no 100.0 100.0 2.830 2.830 0.000 12 4 no 0.000 0 0
1 99 PRO QD 38 no 100.0 100.0 5.529 5.529 0.000 19 7 no 0.007 0 0
1 99 PRO QG 48 no 100.0 100.0 1.505 1.505 0.000 18 7 no 0.006 0 0
1 100 ARG QB 83 no 100.0 100.0 1.217 1.217 0.000 11 6 no 0.087 0 0
1 100 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 101 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 102 LYS QB 73 no 100.0 100.0 0.693 0.693 0.000 12 2 no 0.000 0 0
1 102 LYS QD 47 no 100.0 100.0 1.677 1.677 0.000 18 7 no 0.003 0 0
1 102 LYS QG 23 no 100.0 100.0 2.450 2.450 0.000 21 1 no 0.003 0 0
1 103 TYR QB 98 no 100.0 100.0 1.560 1.560 0.000 8 3 no 0.004 0 0
1 104 GLY QA 40 no 100.0 100.0 1.741 1.741 0.000 19 10 no 0.031 0 0
1 105 ILE QG 21 no 100.0 100.0 1.665 1.665 0.000 21 0 no 0.010 0 0
1 106 VAL QG 10 no 100.0 100.0 40.282 40.282 0.000 43 6 no 0.007 0 0
1 108 TYR QB 44 no 100.0 100.0 1.495 1.495 0.000 18 5 no 0.006 0 0
1 109 MET QB 36 no 100.0 100.0 2.367 2.367 0.000 19 4 no 0.010 0 0
1 109 MET QG 32 no 0.0 0.0 0.000 0.000 0.000 20 8 no 0.012 0 0
1 110 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.058 0 0
1 111 GLU QB 96 no 100.0 100.0 2.566 2.566 0.000 8 2 no 0.005 0 0
1 111 GLU QG 34 no 100.0 100.0 2.934 2.935 0.001 19 3 no 0.150 0 0
1 112 GLN QE 74 no 100.0 100.0 1.666 1.666 0.000 12 3 no 0.000 0 0
1 112 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 113 SER QB 51 no 100.0 100.0 1.890 1.890 0.000 16 0 no 0.000 0 0
1 117 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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