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 |
|
|
414995 |
2d7q   |
10332 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d7q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 0.003
_Stereo_assign_list.Total_e_high_states 216.071
_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 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 10 ASP QB 25 no 100.0 99.8 0.323 0.323 0.001 17 9 no 0.045 0 0
1 11 PRO QB 42 no 100.0 100.0 2.297 2.297 0.000 12 0 no 0.000 0 0
1 11 PRO QD 56 no 100.0 99.7 0.285 0.285 0.001 10 4 no 0.045 0 0
1 11 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLY QA 76 no 100.0 100.0 1.936 1.936 0.000 7 2 no 0.000 0 0
1 13 LEU QB 10 no 100.0 100.0 0.995 0.995 0.000 23 11 no 0.001 0 0
1 13 LEU QD 30 no 100.0 100.0 6.109 6.109 0.000 16 8 no 0.003 0 0
1 14 VAL QG 8 no 100.0 100.0 5.919 5.919 0.000 24 2 no 0.000 0 0
1 15 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 TYR QB 86 no 100.0 100.0 0.551 0.551 0.000 5 1 no 0.000 0 0
1 18 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 PRO QG 85 no 100.0 100.0 0.466 0.466 0.000 5 0 no 0.000 0 0
1 20 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 21 LEU QB 38 no 100.0 100.0 0.485 0.485 0.000 13 5 no 0.000 0 0
1 21 LEU QD 1 no 100.0 100.0 13.881 13.881 0.000 40 12 no 0.000 0 0
1 22 GLU QB 74 no 100.0 100.0 0.541 0.541 0.000 7 0 no 0.000 0 0
1 23 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 GLY QA 49 no 100.0 100.0 1.106 1.106 0.000 11 5 no 0.000 0 0
1 28 VAL QG 47 no 100.0 100.0 2.522 2.522 0.000 11 0 no 0.007 0 0
1 30 SER QB 22 no 100.0 100.0 3.794 3.794 0.000 17 4 no 0.006 0 0
1 32 PHE QB 23 no 100.0 100.0 1.492 1.492 0.000 17 5 no 0.000 0 0
1 33 ILE QG 46 no 100.0 100.0 0.549 0.549 0.000 11 0 no 0.000 0 0
1 34 VAL QG 31 no 100.0 100.0 6.229 6.229 0.000 15 2 no 0.003 0 0
1 35 ASN QB 32 no 100.0 100.0 1.439 1.439 0.000 14 2 no 0.000 0 0
1 35 ASN QD 77 no 100.0 100.0 1.530 1.530 0.000 7 3 no 0.000 0 0
1 37 LEU QB 71 no 100.0 100.0 0.268 0.268 0.000 8 4 no 0.000 0 0
1 37 LEU QD 12 no 100.0 100.0 6.178 6.178 0.000 21 10 no 0.000 0 0
1 38 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 38 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 61 no 100.0 100.0 0.494 0.494 0.000 9 0 no 0.000 0 0
1 44 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 44 LEU QD 9 no 100.0 100.0 16.037 16.037 0.000 24 10 no 0.000 0 0
1 46 VAL QG 15 no 100.0 100.0 14.397 14.397 0.000 19 6 no 0.018 0 0
1 48 ILE QG 21 no 100.0 100.0 1.009 1.009 0.000 17 4 no 0.018 0 0
1 49 ASP QB 24 no 100.0 100.0 0.342 0.342 0.000 17 7 no 0.012 0 0
1 50 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.001 0 0
1 51 PRO QB 89 no 100.0 100.0 0.725 0.725 0.000 4 0 no 0.003 0 0
1 51 PRO QD 17 no 100.0 100.0 0.475 0.475 0.000 18 4 no 0.000 0 0
1 51 PRO QG 18 no 100.0 100.0 2.387 2.387 0.000 18 8 no 0.004 0 0
1 53 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 VAL QG 6 no 100.0 100.0 13.479 13.479 0.000 28 4 no 0.003 0 0
1 55 GLN QB 65 no 100.0 99.9 0.645 0.645 0.000 8 0 no 0.053 0 0
1 57 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 58 CYS QB 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 59 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.032 0 0
1 59 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.006 0 0
1 59 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 61 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.006 0 0
1 62 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 PRO QG 95 no 100.0 100.0 0.775 0.775 0.000 3 0 no 0.000 0 0
1 63 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 63 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 64 GLY QA 48 no 100.0 100.0 0.293 0.293 0.000 11 1 no 0.035 0 0
1 65 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 66 VAL QG 5 no 100.0 100.0 19.583 19.583 0.000 29 8 no 0.050 0 0
1 67 VAL QG 2 no 100.0 100.0 26.651 26.651 0.000 34 8 no 0.001 0 0
1 69 TYR QB 14 no 100.0 100.0 1.531 1.531 0.000 19 4 no 0.000 0 0
1 71 PRO QB 11 no 100.0 100.0 4.637 4.637 0.000 22 4 no 0.021 0 0
1 71 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 71 PRO QG 7 no 100.0 100.0 5.819 5.819 0.000 25 6 no 0.005 0 0
1 72 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 72 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 74 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 75 GLY QA 62 no 100.0 100.0 1.199 1.199 0.000 9 4 no 0.004 0 0
1 76 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 76 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 TYR QB 33 no 100.0 100.0 1.472 1.472 0.000 14 3 no 0.003 0 0
1 78 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.001 0 0
1 78 LEU QD 4 no 100.0 100.0 6.582 6.582 0.000 32 13 no 0.006 0 0
1 79 ILE QG 28 no 100.0 100.0 2.340 2.340 0.000 16 5 no 0.006 0 0
1 81 ILE QG 37 no 100.0 100.0 1.195 1.195 0.000 13 1 no 0.006 0 0
1 82 LYS QB 40 no 100.0 100.0 2.001 2.001 0.000 12 0 no 0.004 0 0
1 82 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 LYS QG 27 no 100.0 100.0 2.146 2.146 0.000 16 4 no 0.000 0 0
1 83 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 84 GLY QA 75 no 100.0 100.0 1.668 1.668 0.000 7 1 no 0.006 0 0
1 85 GLY QA 50 no 100.0 100.0 0.923 0.923 0.000 11 7 no 0.006 0 0
1 86 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 86 PRO QG 78 no 100.0 100.0 0.882 0.882 0.000 7 4 no 0.000 0 0
1 88 HIS QB 34 no 100.0 100.0 1.460 1.460 0.000 14 4 no 0.044 0 0
1 90 VAL QG 44 no 100.0 100.0 6.384 6.384 0.000 12 4 no 0.001 0 0
1 91 GLY QA 53 no 100.0 100.0 0.591 0.591 0.000 10 2 no 0.013 0 0
1 92 SER QB 13 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.044 0 0
1 93 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 93 PRO QD 96 no 100.0 100.0 1.104 1.104 0.000 3 2 no 0.006 0 0
1 94 PHE QB 26 no 100.0 100.0 0.676 0.676 0.000 16 4 no 0.000 0 0
1 95 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 95 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 97 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 VAL QG 3 no 100.0 100.0 9.703 9.703 0.000 32 8 no 0.000 0 0
1 100 GLY QA 39 no 100.0 100.0 0.621 0.621 0.000 13 7 no 0.000 0 0
1 101 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 PRO QG 73 no 100.0 100.0 1.387 1.387 0.000 8 5 no 0.000 0 0
1 102 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 103 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 LEU QD 20 no 100.0 100.0 5.563 5.563 0.000 18 9 no 0.000 0 0
stop_
save_
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