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 |
|
|
501371 |
2l2q   |
17150 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l2q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_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 0.008
_Stereo_assign_list.Total_e_high_states 85.133
_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 4 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 5 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 6 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 7 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QB 6 no 100.0 100.0 3.335 3.335 0.000 21 9 no 0.007 0 0
1 8 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.037 0 0
1 9 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 9 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 10 VAL QG 3 no 100.0 100.0 20.181 20.181 0.000 25 3 no 0.022 0 0
1 11 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.014 0 0
1 20 LEU QB 11 no 100.0 100.0 2.654 2.654 0.000 14 3 no 0.008 0 0
1 20 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 21 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLN QB 58 no 100.0 100.0 0.567 0.567 0.000 5 0 no 0.000 0 0
1 22 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 23 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ILE QG 40 no 100.0 100.0 0.909 0.909 0.000 7 4 no 0.009 0 0
1 25 GLU QB 76 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 25 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 29 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ILE QG 81 no 100.0 100.0 1.190 1.190 0.000 3 0 no 0.000 0 0
1 34 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 40 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 44 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 45 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.022 0 0
1 45 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 48 VAL QG 4 no 100.0 100.0 9.298 9.298 0.000 22 5 no 0.005 0 0
1 49 VAL QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 94 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.268 0 0
1 51 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 9 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.003 0 0
1 54 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.002 0 0
1 55 VAL QG 14 no 100.0 100.0 4.202 4.202 0.000 12 3 no 0.046 0 0
1 56 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 56 LEU QD 12 no 0.0 0.0 0.000 0.003 0.003 14 4 no 0.155 0 0
1 57 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 57 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 59 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 PRO QD 21 no 100.0 100.0 0.427 0.427 0.000 10 0 no 0.003 0 0
1 65 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 67 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 68 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 69 GLU QB 39 no 100.0 100.0 1.525 1.525 0.000 7 0 no 0.018 0 0
1 70 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 71 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 74 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 75 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 PRO QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ILE QG 38 no 100.0 100.0 1.839 1.840 0.000 7 0 no 0.032 0 0
1 83 ASN QB 37 no 100.0 100.0 1.364 1.364 0.000 7 0 no 0.000 0 0
1 85 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 87 TYR QB 20 no 100.0 100.0 0.710 0.710 0.000 10 0 no 0.003 0 0
1 90 MET QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 91 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 92 GLY QA 7 no 100.0 100.0 0.306 0.306 0.000 19 4 no 0.000 0 0
1 93 GLU QB 19 no 100.0 100.0 3.680 3.680 0.000 10 0 no 0.016 0 0
1 93 GLU QG 18 no 100.0 100.0 0.579 0.579 0.000 11 2 no 0.003 0 0
1 94 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 VAL QG 13 no 100.0 100.0 13.985 13.985 0.000 13 3 no 0.002 0 0
1 96 LEU QB 10 no 100.0 100.0 0.641 0.641 0.000 15 4 no 0.028 0 0
1 96 LEU QD 2 no 100.0 100.0 15.654 15.654 0.000 28 10 no 0.012 0 0
1 97 GLN QB 36 no 100.0 100.0 0.693 0.693 0.000 7 0 no 0.000 0 0
1 97 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LEU QB 17 no 100.0 100.0 1.384 1.384 0.000 11 2 no 0.011 0 0
1 98 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 100 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 PHE QB 8 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.001 0 0
1 104 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
stop_
save_
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