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 |
|
|
598910 |
2n0u   |
25536 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n0u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 0.172
_Stereo_assign_list.Total_e_high_states 0.172
_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 2 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 3 ASN QB 53 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.088 0 0
1 3 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 4 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 4 GLN QG 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.088 0 0
1 5 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 6 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QB 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 10 PRO QB 90 no 100.0 0.0 0.000 0.074 0.074 2 0 no 0.548 0 2
1 10 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 11 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 12 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 12 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ILE QG 88 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 15 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 15 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 21 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 21 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 22 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 23 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 24 MET QG 84 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 25 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 28 LYS QB 43 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.123 0 0
1 29 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 30 VAL QG 6 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.039 0 0
1 31 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 33 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QE 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 37 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 2 no 0.0 0.0 0.000 0.004 0.004 12 0 no 0.118 0 0
1 41 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.089 0 0
1 41 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QE 35 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.079 0 0
1 43 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASP QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 46 GLN QB 34 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 46 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 47 GLN QB 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 47 GLN QE 74 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 47 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 49 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QG 17 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.100 0 0
1 52 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 57 ASP QB 15 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.123 0 0
1 58 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 61 GLU QG 14 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.387 0 0
1 62 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 LEU QD 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.079 0 0
1 63 LEU QB 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 63 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.019 0 0
1 65 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 67 SER QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 69 SER QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 70 VAL QG 4 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.059 0 0
1 71 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 72 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 75 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QB 59 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.091 0 0
1 76 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.053 0 0
1 77 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 78 ASP QB 10 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.139 0 0
1 80 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QB 58 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.112 0 0
1 82 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 83 ASN QD 56 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.117 0 0
1 84 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 84 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 85 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 87 LEU QD 23 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.083 0 0
stop_
save_
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