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 |
|
|
420145 |
2eec   |
10162 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eec
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 0.004
_Stereo_assign_list.Total_e_high_states 100.772
_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 9 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 14 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 50 no 100.0 100.0 0.117 0.117 0.000 6 0 no 0.005 0 0
1 20 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.047 0 0
1 20 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.047 0 0
1 21 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 23 LEU QD 4 no 100.0 100.0 4.970 4.970 0.000 18 4 no 0.011 0 0
1 24 VAL QG 5 no 100.0 100.0 6.291 6.291 0.000 17 0 no 0.000 0 0
1 25 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 TYR QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLY QA 13 no 100.0 100.0 0.719 0.719 0.000 12 4 no 0.000 0 0
1 31 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 LEU QD 1 no 100.0 100.0 11.567 11.567 0.000 29 8 no 0.000 0 0
1 32 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 32 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLY QA 54 no 100.0 100.0 1.010 1.010 0.000 5 0 no 0.000 0 0
1 34 GLY QA 48 no 100.0 100.0 0.282 0.282 0.000 6 0 no 0.010 0 0
1 37 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 GLN QB 19 no 100.0 100.0 2.690 2.690 0.000 11 2 no 0.001 0 0
1 39 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 41 GLU QB 12 no 100.0 100.0 1.109 1.109 0.000 12 2 no 0.000 0 0
1 41 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PHE QB 18 no 100.0 100.0 1.128 1.128 0.000 11 2 no 0.000 0 0
1 43 PHE QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QG 64 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.154 0 0
1 50 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QD 74 no 45.0 100.0 0.085 0.085 0.000 3 0 no 0.000 0 0
1 58 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.031 0 0
1 60 GLY QA 8 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.021 0 0
1 61 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 61 PRO QG 7 no 100.0 100.0 1.214 1.214 0.000 14 7 no 0.021 0 0
1 62 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 63 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 3 no 100.0 100.0 29.495 29.495 0.000 23 8 no 0.018 0 0
1 65 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 66 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.001 0 0
1 72 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 VAL QG 9 no 100.0 100.0 5.289 5.289 0.000 13 2 no 0.001 0 0
1 78 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 79 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.006 0 0
1 81 PRO QB 20 no 100.0 100.0 0.764 0.764 0.000 11 6 no 0.000 0 0
1 81 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 PRO QG 27 no 100.0 100.0 0.435 0.435 0.000 9 4 no 0.007 0 0
1 82 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 85 GLY QA 14 no 100.0 100.0 2.154 2.154 0.000 12 5 no 0.015 0 0
1 86 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QB 21 no 100.0 100.0 1.152 1.152 0.000 10 1 no 0.008 0 0
1 88 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.031 0 0
1 88 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 VAL QG 11 no 100.0 100.0 7.207 7.207 0.000 12 0 no 0.000 0 0
1 92 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 92 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 94 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 97 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 100 VAL QG 40 no 100.0 100.0 2.689 2.689 0.000 7 2 no 0.009 0 0
1 101 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 102 SER QB 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.001 0 0
1 103 PRO QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 104 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 105 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 105 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 107 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 VAL QG 2 no 100.0 100.0 14.963 14.963 0.000 28 9 no 0.005 0 0
1 110 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 111 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 112 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 113 LEU QD 6 no 100.0 100.0 5.438 5.438 0.000 14 6 no 0.003 0 0
stop_
save_
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