NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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377420 |
1g6j   |
4245 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g6j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 32
_Stereo_assign_list.Total_e_low_states 0.022
_Stereo_assign_list.Total_e_high_states 9.040
_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 1 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 1 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 2 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.047 0 0
1 2 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 2 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 4 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 5 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 17 3 no 0.000 0 0
1 6 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 8 LEU QB 50 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.245 0 0
1 8 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 LYS QB 74 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.095 0 0
1 11 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 15 LEU QD 7 no 3.1 100.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 16 GLU QB 72 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.105 0 0
1 16 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 17 VAL QG 2 no 100.0 100.0 4.755 4.755 0.000 29 9 no 0.000 0 0
1 18 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 18 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 19 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASP QB 20 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.044 0 0
1 23 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.016 0 0
1 25 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 27 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.025 0 0
1 27 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 29 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 29 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 29 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 29 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 31 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 31 GLN QG 19 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.026 0 0
1 32 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 33 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 34 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.014 0 0
1 34 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
1 36 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.014 0 0
1 37 PRO QB 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.211 0 0
1 37 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 37 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.009 0 0
1 38 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 41 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0
1 41 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 43 LEU QD 5 no 100.0 100.0 2.320 2.320 0.000 23 3 no 0.000 0 0
1 45 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.002 0 0
1 47 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 49 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 50 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 50 LEU QD 1 no 96.9 100.0 0.213 0.213 0.000 30 8 no 0.000 0 0
1 51 GLU QB 34 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.056 0 0
1 51 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 54 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 54 ARG QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
1 56 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 56 LEU QD 4 no 100.0 100.0 1.361 1.361 0.000 26 8 no 0.000 0 0
1 57 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 58 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.030 0 0
1 59 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 60 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 61 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 GLN QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 63 LYS QB 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 64 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 65 SER QB 10 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.067 0 0
1 67 LEU QD 3 no 62.5 100.0 0.011 0.011 0.000 26 6 no 0.000 0 0
1 69 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 69 LEU QD 9 no 100.0 100.0 0.335 0.335 0.000 15 3 no 0.000 0 0
1 70 VAL QG 40 no 28.1 100.0 0.023 0.023 0.000 7 2 no 0.000 0 0
1 71 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 71 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ARG QB 42 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 73 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 73 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.134 0 0
stop_
save_
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