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 |
|
|
460954 |
2d90   |
11216 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d90
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 255.530
_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 7 GLY QA 8 no 100.0 100.0 2.657 2.657 0.000 24 6 no 0.007 0 0
1 8 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 8 ARG QH1 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 32 no 100.0 100.0 9.186 9.186 0.000 13 1 no 0.002 0 0
1 10 VAL QG 5 no 100.0 100.0 21.111 21.111 0.000 28 9 no 0.000 0 0
1 11 VAL QG 25 no 100.0 100.0 13.486 13.486 0.000 15 4 no 0.000 0 0
1 12 ILE QG 43 no 100.0 100.0 2.169 2.169 0.000 10 0 no 0.001 0 0
1 13 LYS QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.111 0 0
1 13 LYS QG 55 no 100.0 100.0 0.513 0.513 0.000 8 2 no 0.000 0 0
1 14 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 14 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 18 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 19 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 PHE QB 10 no 100.0 100.0 1.156 1.156 0.000 22 8 no 0.015 0 0
1 22 TYR QB 29 no 100.0 100.0 0.701 0.701 0.000 14 4 no 0.002 0 0
1 23 LEU QD 9 no 100.0 100.0 16.775 16.775 0.000 24 8 no 0.007 0 0
1 26 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 27 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 30 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 31 GLY QA 20 no 100.0 100.0 1.943 1.943 0.000 17 9 no 0.004 0 0
1 32 GLN QB 38 no 100.0 100.0 1.698 1.698 0.000 12 4 no 0.000 0 0
1 32 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 32 GLN QG 27 no 100.0 100.0 2.603 2.603 0.000 15 10 no 0.006 0 0
1 33 ILE QG 22 no 100.0 100.0 0.816 0.816 0.000 16 4 no 0.017 0 0
1 34 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.005 0 0
1 35 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 36 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ILE QG 13 no 100.0 100.0 1.736 1.736 0.000 20 4 no 0.018 0 0
1 38 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 21 no 100.0 100.0 3.454 3.454 0.000 16 3 no 0.001 0 0
1 42 PRO QB 41 no 100.0 100.0 0.561 0.561 0.000 10 0 no 0.002 0 0
1 42 PRO QD 49 no 100.0 100.0 1.417 1.417 0.000 9 2 no 0.000 0 0
1 42 PRO QG 44 no 100.0 100.0 0.528 0.528 0.000 10 1 no 0.000 0 0
1 44 GLU QB 24 no 100.0 100.0 0.996 0.996 0.000 15 0 no 0.001 0 0
1 44 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 47 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 LEU QB 17 no 100.0 100.0 0.677 0.677 0.000 19 7 no 0.000 0 0
1 48 LEU QD 1 no 100.0 100.0 16.959 16.959 0.000 38 16 no 0.016 0 0
1 49 LYS QB 53 no 100.0 100.0 1.302 1.302 0.000 8 0 no 0.001 0 0
1 49 LYS QG 52 no 100.0 100.0 0.658 0.659 0.000 8 0 no 0.049 0 0
1 50 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.001 0 0
1 51 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 3 no 100.0 100.0 5.265 5.265 0.000 30 8 no 0.003 0 0
1 53 LEU QB 26 no 100.0 100.0 3.561 3.561 0.000 15 6 no 0.006 0 0
1 53 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 54 VAL QG 15 no 100.0 100.0 20.607 20.607 0.000 19 5 no 0.007 0 0
1 55 VAL QG 11 no 100.0 100.0 14.060 14.060 0.000 21 5 no 0.024 0 0
1 57 VAL QG 2 no 100.0 100.0 28.245 28.245 0.000 33 12 no 0.002 0 0
1 58 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 62 VAL QG 4 no 100.0 100.0 34.669 34.669 0.000 28 4 no 0.013 0 0
1 63 GLU QG 35 no 0.0 0.0 0.000 0.000 0.000 12 2 no 0.052 0 0
1 65 LEU QD 6 no 100.0 100.0 12.967 12.967 0.000 27 7 no 0.001 0 0
1 66 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLY QA 12 no 100.0 100.0 1.254 1.254 0.000 21 9 no 0.000 0 0
1 70 VAL QG 14 no 100.0 100.0 8.002 8.002 0.000 20 7 no 0.000 0 0
1 71 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 72 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 72 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 73 MET QB 36 no 100.0 100.0 1.491 1.491 0.000 12 3 no 0.000 0 0
1 73 MET QG 18 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.002 0 0
1 74 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 75 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLN QB 50 no 100.0 100.0 0.592 0.592 0.000 9 3 no 0.000 0 0
1 80 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 GLN QG 68 no 100.0 100.0 0.959 0.959 0.000 6 1 no 0.000 0 0
1 83 LEU QB 16 no 100.0 100.0 0.700 0.700 0.000 19 7 no 0.007 0 0
1 83 LEU QD 7 no 100.0 100.0 14.491 14.491 0.000 26 7 no 0.003 0 0
1 84 LEU QB 28 no 100.0 100.0 3.237 3.237 0.000 14 4 no 0.002 0 0
1 84 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 86 LEU QB 31 no 100.0 100.0 2.322 2.322 0.000 14 6 no 0.010 0 0
1 86 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.098 0 0
1 87 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 89 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 89 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.063 0 0
1 91 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 91 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 92 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
stop_
save_
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