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 |
|
|
491738 |
2jvo   |
15485 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jvo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_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 0.092
_Stereo_assign_list.Total_e_high_states 25.279
_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 29 LEU QB 20 no 100.0 100.0 0.243 0.243 0.000 17 9 no 0.000 0 0
1 29 LEU QD 11 no 100.0 98.7 0.515 0.522 0.007 22 9 no 0.206 0 0
1 30 SER QB 42 no 95.0 100.0 0.140 0.140 0.000 10 3 no 0.000 0 0
1 31 ASN QB 46 no 5.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 31 ASN QD 67 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ARG QB 37 no 95.0 100.0 0.084 0.084 0.000 12 4 no 0.000 0 0
1 34 LEU QB 30 no 100.0 100.0 0.228 0.228 0.000 14 5 no 0.000 0 0
1 34 LEU QD 3 no 100.0 100.0 1.991 1.991 0.000 41 8 no 0.000 0 0
1 35 PHE QB 17 no 90.0 72.2 0.015 0.021 0.006 19 6 no 0.350 0 0
1 36 VAL QG 8 no 70.0 100.0 0.107 0.107 0.000 25 5 no 0.000 0 0
1 37 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 37 ARG QD 57 no 10.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 ARG QG 45 no 25.0 100.0 0.012 0.012 0.000 9 0 no 0.000 0 0
1 38 PRO QB 49 no 50.0 99.8 0.267 0.267 0.001 9 2 no 0.110 0 0
1 39 PHE QB 41 no 100.0 100.0 1.046 1.046 0.000 11 5 no 0.000 0 0
1 40 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 LEU QB 64 no 95.0 100.0 0.603 0.603 0.000 7 4 no 0.000 0 0
1 41 LEU QD 25 no 80.0 99.5 0.516 0.519 0.002 16 9 no 0.108 0 0
1 42 ASP QB 54 no 10.0 100.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 43 VAL QG 5 no 100.0 100.0 0.924 0.924 0.000 35 14 no 0.000 0 0
1 44 GLN QE 80 no 15.0 100.0 0.026 0.026 0.000 4 1 no 0.000 0 0
1 45 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.000 0 0
1 47 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 48 LEU QB 14 yes 100.0 100.0 0.370 0.370 0.000 21 7 no 0.000 0 0
1 48 LEU QD 4 no 70.0 100.0 0.000 0.000 0.000 36 10 no 0.000 0 0
1 49 ASN QB 33 no 100.0 100.0 0.692 0.692 0.000 13 1 no 0.000 0 0
1 49 ASN QD 23 no 100.0 100.0 0.000 0.000 0.000 16 4 no 0.023 0 0
1 50 GLU QB 48 no 100.0 100.0 1.040 1.040 0.000 9 1 no 0.000 0 0
1 50 GLU QG 74 no 10.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 51 ILE QG 47 no 100.0 100.0 0.565 0.565 0.000 9 1 no 0.000 0 0
1 52 PHE QB 13 no 100.0 100.0 0.969 0.969 0.000 21 6 no 0.000 0 0
1 54 PRO QD 38 no 20.0 100.0 0.005 0.005 0.000 11 0 no 0.000 0 0
1 55 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 57 PRO QD 78 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 57 PRO QG 77 no 30.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 MET QB 55 no 70.0 100.0 0.262 0.262 0.000 8 2 no 0.000 0 0
1 59 LYS QD 60 no 20.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0
1 59 LYS QG 34 no 5.0 100.0 0.011 0.011 0.000 13 3 no 0.000 0 0
1 60 GLU QG 73 no 35.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 61 VAL QG 7 no 95.0 100.0 0.100 0.100 0.000 28 7 no 0.000 0 0
1 62 LYS QB 22 no 100.0 100.0 0.494 0.494 0.000 16 4 no 0.000 0 0
1 62 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 62 LYS QE 81 no 75.0 100.0 0.614 0.614 0.000 4 2 no 0.000 0 0
1 62 LYS QG 69 no 100.0 100.0 0.875 0.875 0.000 6 1 no 0.000 0 0
1 64 LEU QB 27 no 60.0 54.3 0.004 0.008 0.003 15 5 no 0.204 0 0
1 64 LEU QD 16 no 45.0 100.0 0.037 0.037 0.000 19 5 no 0.000 0 0
1 65 ASN QB 43 no 100.0 100.0 0.354 0.354 0.000 10 7 no 0.007 0 0
1 65 ASN QD 79 no 55.0 97.9 0.163 0.166 0.003 4 1 no 0.204 0 0
1 66 GLY QA 52 no 25.0 100.0 0.011 0.011 0.000 9 6 no 0.000 0 0
1 67 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 69 PHE QB 36 no 100.0 100.0 0.889 0.889 0.000 12 4 no 0.000 0 0
1 70 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 49 12 no 0.000 0 0
1 71 GLU QB 44 no 75.0 100.0 0.076 0.076 0.000 9 0 no 0.000 0 0
1 72 PHE QB 15 no 100.0 100.0 0.158 0.158 0.000 20 4 no 0.000 0 0
1 73 GLU QB 63 no 100.0 100.0 0.386 0.386 0.000 7 2 no 0.000 0 0
1 73 GLU QG 62 no 25.0 100.0 0.009 0.009 0.000 7 1 no 0.000 0 0
1 74 GLU QG 86 no 5.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 76 GLU QB 61 no 100.0 100.0 0.368 0.368 0.000 7 1 no 0.000 0 0
1 76 GLU QG 66 no 100.0 100.0 1.494 1.494 0.000 6 0 no 0.000 0 0
1 77 SER QB 26 no 60.0 100.0 0.023 0.023 0.000 15 3 no 0.000 0 0
1 82 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 83 GLU QG 59 no 45.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 84 GLU QB 18 no 100.0 100.0 0.581 0.581 0.000 17 3 no 0.000 0 0
1 84 GLU QG 21 no 100.0 100.0 2.104 2.104 0.000 16 4 no 0.000 0 0
1 85 VAL QG 12 no 100.0 100.0 0.230 0.230 0.000 21 4 no 0.000 0 0
1 86 HIS QB 35 no 20.0 100.0 0.001 0.001 0.000 12 1 no 0.000 0 0
1 87 GLY QA 58 no 40.0 100.0 0.001 0.001 0.000 8 6 no 0.000 0 0
1 88 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 88 LYS QG 53 no 100.0 100.0 0.082 0.082 0.000 8 0 no 0.000 0 0
1 89 SER QB 84 no 60.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 90 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0
1 92 ASN QB 72 no 100.0 100.0 0.041 0.041 0.000 5 0 no 0.000 0 0
1 92 ASN QD 51 no 30.0 71.6 0.027 0.038 0.011 9 5 no 0.448 0 0
1 93 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 93 GLN QE 65 no 5.0 35.3 0.006 0.016 0.010 7 5 no 0.448 0 0
1 93 GLN QG 39 no 95.0 100.0 0.275 0.275 0.000 11 1 no 0.000 0 0
1 94 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 94 PRO QG 85 no 40.0 100.0 0.001 0.001 0.000 3 2 no 0.000 0 0
1 95 LEU QB 31 no 20.0 100.0 0.001 0.001 0.000 14 6 no 0.000 0 0
1 95 LEU QD 2 no 70.0 100.0 0.017 0.017 0.000 46 14 no 0.000 0 0
1 96 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 96 GLU QG 68 no 100.0 100.0 0.366 0.366 0.000 6 1 no 0.000 0 0
1 97 VAL QG 6 no 100.0 100.0 0.833 0.833 0.000 30 6 no 0.000 0 0
1 98 VAL QG 10 no 100.0 98.8 3.299 3.337 0.039 22 5 no 0.261 0 0
1 99 TYR QB 32 no 20.0 100.0 0.009 0.009 0.000 14 8 no 0.000 0 0
1 100 SER QB 9 no 95.0 98.4 0.615 0.625 0.010 25 10 no 0.350 0 0
stop_
save_
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