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 |
|
|
521321 |
2l4q   |
17242 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4q
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 0.108
_Stereo_assign_list.Total_e_high_states 8.774
_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 5 GLU QB 82 no 100.0 0.0 0.000 0.023 0.023 4 4 no 0.116 0 0
1 5 GLU QG 67 no 100.0 0.0 0.000 0.023 0.023 6 4 no 0.116 0 0
1 6 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 12 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 14 ASP QB 58 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.188 0 0
1 16 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 17 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 36 20 no 0.031 0 0
1 22 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 22 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 35 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.136 0 0
1 26 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 29 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 29 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.058 0 0
1 30 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.000 0 0
1 31 ASP QB 21 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.093 0 0
1 32 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 TRP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TRP QB 99 no 100.0 100.0 1.198 1.198 0.000 1 0 no 0.000 0 0
1 37 CYS QB 12 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 38 GLY QA 66 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.060 0 0
1 39 PRO QB 68 no 50.0 94.4 0.037 0.039 0.002 5 0 no 0.075 0 0
1 40 CYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 41 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 45 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.013 0 0
1 45 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 32 21 no 0.000 0 0
1 47 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 48 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 49 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 GLU QG 19 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.083 0 0
1 53 GLU QB 62 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.072 0 0
1 53 GLU QG 31 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.157 0 0
1 54 ARG QB 23 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.060 0 0
1 54 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 54 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.030 0 0
1 57 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.036 0 0
1 58 LEU QB 11 no 100.0 0.0 0.000 0.001 0.001 18 16 no 0.060 0 0
1 58 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 63 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 64 ASP QB 30 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.182 0 0
1 65 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 66 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 70 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 73 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 74 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 75 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLN QG 83 no 35.0 80.6 0.017 0.021 0.004 3 0 no 0.150 0 0
1 81 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.003 0 0
1 81 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 83 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 85 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.058 0 0
1 86 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.031 0 0
1 87 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 88 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 89 GLY QA 5 no 100.0 0.0 0.000 0.002 0.002 22 16 no 0.081 0 0
1 90 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 27 12 no 0.008 0 0
1 93 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 94 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0
1 97 GLY QA 10 no 100.0 0.0 0.000 0.000 0.000 18 16 no 0.046 0 0
1 99 LYS QB 60 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.050 0 0
1 99 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.056 0 0
1 99 LYS QE 13 no 0.0 0.0 0.000 0.002 0.002 16 12 no 0.097 0 0
1 99 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 101 LYS QB 42 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.104 0 0
1 101 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 LYS QE 9 no 100.0 0.0 0.000 0.002 0.002 22 20 no 0.055 0 0
1 104 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 22 20 no 0.000 0 0
1 105 LEU QB 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 105 LEU QD 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
1 106 ARG QG 51 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.096 0 0
1 107 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.063 0 0
1 107 GLU QG 27 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.131 0 0
1 108 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 108 LEU QD 18 no 100.0 100.0 7.411 7.412 0.001 12 1 no 0.052 0 0
1 111 VAL QG 15 no 10.0 45.4 0.002 0.004 0.002 15 8 no 0.093 0 0
1 113 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 114 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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