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 |
|
|
479242 |
2kx0   |
16895 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kx0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 0.016
_Stereo_assign_list.Total_e_high_states 82.885
_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 6 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 9 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 MET QG 18 no 100.0 99.9 2.861 2.865 0.004 11 0 no 0.134 0 0
1 10 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 10 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 12 PHE QB 8 no 100.0 100.0 7.844 7.844 0.000 16 0 no 0.021 0 0
1 13 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 14 LYS QB 17 no 100.0 100.0 1.142 1.142 0.000 11 0 no 0.003 0 0
1 14 LYS QG 19 no 100.0 100.0 1.155 1.155 0.000 10 0 no 0.013 0 0
1 16 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 LYS QB 14 no 100.0 100.0 1.494 1.494 0.000 12 0 no 0.000 0 0
1 19 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LEU QB 16 no 100.0 99.9 0.588 0.589 0.001 12 4 no 0.108 0 0
1 23 LEU QD 2 no 100.0 100.0 12.753 12.754 0.000 28 4 no 0.037 0 0
1 25 VAL QG 33 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.060 0 0
1 26 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 26 GLU QG 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.129 0 0
1 27 PRO QB 23 no 100.0 100.0 1.578 1.578 0.000 10 4 no 0.032 0 0
1 27 PRO QG 75 no 100.0 100.0 2.846 2.846 0.000 2 0 no 0.000 0 0
1 28 SER QB 29 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.064 0 0
1 29 ASP QB 6 no 100.0 100.0 1.536 1.536 0.001 17 6 no 0.060 0 0
1 31 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 33 ASN QB 9 no 100.0 99.9 0.397 0.397 0.000 15 4 no 0.039 0 0
1 34 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 40 ASP QB 24 no 100.0 100.0 0.236 0.236 0.000 9 0 no 0.013 0 0
1 41 LYS QB 7 no 100.0 99.9 1.184 1.185 0.001 16 0 no 0.061 0 0
1 41 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 10 no 100.0 100.0 1.463 1.464 0.001 13 0 no 0.047 0 0
1 43 GLY QA 60 no 100.0 100.0 0.316 0.316 0.000 3 0 no 0.000 0 0
1 44 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 50 ARG QB 26 no 100.0 100.0 1.682 1.682 0.000 9 2 no 0.009 0 0
1 50 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QB 4 no 100.0 100.0 1.343 1.343 0.000 18 8 no 0.013 0 0
1 51 LEU QD 36 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.053 0 0
1 52 ILE QG 32 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.104 0 0
1 53 PHE QB 13 no 100.0 100.0 0.556 0.556 0.000 13 6 no 0.017 0 0
1 55 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 58 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 LEU QD 1 no 100.0 100.0 14.527 14.527 0.000 43 10 no 0.023 0 0
1 59 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 62 ARG QB 31 no 100.0 100.0 2.884 2.884 0.000 8 2 no 0.000 0 0
1 62 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 64 LEU QB 12 no 100.0 100.0 3.537 3.537 0.000 13 4 no 0.028 0 0
1 64 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 65 SER QB 11 no 100.0 100.0 1.680 1.680 0.000 13 4 no 0.071 0 0
1 66 GLU QB 25 no 100.0 100.0 0.396 0.396 0.000 9 2 no 0.000 0 0
1 66 GLU QG 37 no 100.0 100.0 0.800 0.800 0.000 7 0 no 0.000 0 0
1 67 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
1 69 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 71 LYS QB 28 no 100.0 100.0 1.362 1.363 0.000 8 0 no 0.014 0 0
1 72 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 75 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0
1 76 HIS QB 5 no 100.0 99.9 1.880 1.881 0.001 17 4 no 0.094 0 0
1 77 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.027 0 0
1 77 LEU QD 20 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.051 0 0
1 78 VAL QG 3 no 100.0 100.0 14.312 14.312 0.000 19 8 no 0.055 0 0
1 79 LEU QB 35 no 100.0 100.0 0.516 0.516 0.000 8 4 no 0.017 0 0
1 79 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 80 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QD 38 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 84 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 86 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 87 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 87 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 92 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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