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 |
|
|
425592 |
2gm2   |
7054 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gm2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 0.000
_Stereo_assign_list.Total_e_high_states 40.314
_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 14 LEU QD 3 no 100.0 100.0 2.927 2.927 0.000 18 5 no 0.005 0 0
1 18 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 23 LYS QB 33 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 24 VAL QG 20 no 95.0 100.0 0.671 0.671 0.000 8 5 no 0.000 0 0
1 25 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 28 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LEU QD 16 no 95.0 100.0 0.700 0.700 0.000 12 3 no 0.008 0 0
1 31 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 35 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QD 13 no 100.0 100.0 2.974 2.974 0.000 13 7 no 0.004 0 0
1 36 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 9 no 100.0 100.0 1.810 1.810 0.000 14 2 no 0.008 0 0
1 41 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 46 VAL QG 12 no 100.0 100.0 1.418 1.418 0.000 13 2 no 0.000 0 0
1 49 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 49 LEU QD 11 no 45.0 100.0 0.258 0.258 0.000 13 1 no 0.007 0 0
1 51 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 8 no 100.0 100.0 6.643 6.643 0.000 15 9 no 0.009 0 0
1 54 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 54 PRO QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 56 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 58 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 60 VAL QG 1 no 100.0 100.0 1.320 1.320 0.000 18 0 no 0.005 0 0
1 61 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 LEU QD 17 no 100.0 100.0 1.325 1.325 0.000 11 0 no 0.000 0 0
1 63 LEU QD 25 no 95.0 100.0 0.403 0.403 0.000 5 0 no 0.005 0 0
1 65 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 VAL QG 14 no 100.0 100.0 1.399 1.399 0.000 12 2 no 0.000 0 0
1 68 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 7 no 100.0 100.0 1.143 1.143 0.000 15 4 no 0.004 0 0
1 70 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.015 0 0
1 70 LEU QD 15 no 95.0 100.0 1.230 1.230 0.000 12 3 no 0.010 0 0
1 71 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QB 69 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.015 0 0
1 75 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 82 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 2 no 100.0 100.0 2.291 2.291 0.000 18 4 no 0.006 0 0
1 84 LEU QD 19 no 95.0 100.0 0.470 0.470 0.000 8 1 no 0.004 0 0
1 87 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 88 LEU QD 24 no 100.0 100.0 0.088 0.088 0.000 5 0 no 0.000 0 0
1 90 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 94 LEU QD 4 no 100.0 100.0 2.017 2.017 0.000 17 2 no 0.002 0 0
1 95 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 MET QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 97 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 106 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 108 VAL QG 27 no 100.0 100.0 0.187 0.187 0.000 4 0 no 0.000 0 0
1 109 LEU QD 18 no 100.0 100.0 0.762 0.762 0.000 11 3 no 0.002 0 0
1 112 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 114 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 VAL QG 10 no 100.0 100.0 1.228 1.228 0.000 14 3 no 0.005 0 0
1 118 LEU QD 6 no 100.0 100.0 4.539 4.540 0.000 16 6 no 0.012 0 0
1 120 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 5 no 100.0 100.0 4.512 4.512 0.000 16 0 no 0.011 0 0
1 123 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 125 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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