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 |
|
|
405351 |
1x5j   |
11118 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_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 228.537
_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 8 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 9 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 10 MET QG 61 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.126 0 0
1 11 PRO QB 22 no 100.0 100.0 1.375 1.375 0.000 14 7 no 0.002 0 0
1 11 PRO QD 42 no 100.0 100.0 0.970 0.970 0.000 9 2 no 0.029 0 0
1 12 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.012 0 0
1 12 PRO QD 14 no 100.0 100.0 1.386 1.387 0.001 19 9 no 0.071 0 0
1 12 PRO QG 27 no 100.0 100.0 1.736 1.736 0.000 13 5 no 0.004 0 0
1 13 VAL QG 12 no 100.0 100.0 6.392 6.392 0.000 21 7 no 0.007 0 0
1 14 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 VAL QG 3 no 100.0 100.0 23.456 23.456 0.000 38 13 no 0.017 0 0
1 16 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 16 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 20 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 21 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 22 HIS QB 9 no 100.0 100.0 6.759 6.759 0.000 23 11 no 0.008 0 0
1 23 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 16 no 100.0 100.0 1.287 1.287 0.000 17 0 no 0.000 0 0
1 26 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 26 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 TRP QB 7 no 100.0 100.0 4.112 4.112 0.000 30 12 no 0.012 0 0
1 31 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 32 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 33 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 23 no 100.0 100.0 1.633 1.633 0.000 14 8 no 0.003 0 0
1 34 LEU QD 8 no 100.0 100.0 6.435 6.435 0.000 30 13 no 0.002 0 0
1 35 PRO QB 107 no 100.0 100.0 0.998 0.998 0.000 1 0 no 0.000 0 0
1 35 PRO QD 44 no 100.0 100.0 0.892 0.892 0.000 9 6 no 0.010 0 0
1 36 LYS QG 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 38 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 38 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ILE QG 28 no 95.0 100.0 0.066 0.066 0.000 12 6 no 0.003 0 0
1 43 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QB 54 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.175 0 0
1 44 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 45 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 TYR QB 20 no 100.0 100.0 2.024 2.024 0.000 14 4 no 0.005 0 0
1 48 VAL QG 2 no 100.0 100.0 24.472 24.472 0.000 39 10 no 0.003 0 0
1 49 ARG QB 47 no 100.0 100.0 1.792 1.792 0.000 7 2 no 0.008 0 0
1 49 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 TRP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QB 26 no 100.0 100.0 0.859 0.859 0.000 13 4 no 0.007 0 0
1 51 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 53 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 53 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 59 LYS QG 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.046 0 0
1 60 TYR QB 46 no 100.0 100.0 2.883 2.883 0.000 7 2 no 0.008 0 0
1 61 LYS QB 18 no 100.0 100.0 1.156 1.156 0.000 15 2 no 0.011 0 0
1 61 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 61 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 43 no 100.0 100.0 0.887 0.887 0.000 9 3 no 0.012 0 0
1 68 LEU QD 5 no 100.0 100.0 25.228 25.228 0.000 36 12 no 0.017 0 0
1 69 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 70 TYR QB 17 no 100.0 100.0 1.285 1.285 0.000 16 4 no 0.006 0 0
1 71 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 VAL QG 4 no 100.0 100.0 32.665 32.665 0.000 36 8 no 0.000 0 0
1 75 LEU QB 25 no 100.0 100.0 0.803 0.803 0.000 13 4 no 0.000 0 0
1 75 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 76 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 PRO QB 13 no 100.0 100.0 0.794 0.794 0.000 21 8 no 0.003 0 0
1 77 PRO QD 37 no 100.0 100.0 1.489 1.489 0.000 10 4 no 0.010 0 0
1 77 PRO QG 19 no 100.0 100.0 6.115 6.115 0.000 15 7 no 0.008 0 0
1 78 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 78 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 81 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.046 0 0
1 82 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 PHE QB 24 no 100.0 100.0 0.978 0.978 0.000 13 3 no 0.004 0 0
1 84 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 85 VAL QG 1 no 100.0 100.0 20.575 20.575 0.000 48 21 no 0.005 0 0
1 86 MET QB 30 no 100.0 100.0 0.624 0.624 0.000 11 0 no 0.000 0 0
1 86 MET QG 41 no 100.0 100.0 0.640 0.640 0.000 9 0 no 0.010 0 0
1 87 VAL QG 6 no 100.0 100.0 37.531 37.531 0.000 33 10 no 0.002 0 0
1 89 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 89 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 93 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 94 SER QB 10 no 100.0 100.0 2.723 2.723 0.000 22 8 no 0.004 0 0
1 96 TRP QB 31 no 100.0 100.0 1.374 1.374 0.000 11 2 no 0.004 0 0
1 97 SER QB 15 no 100.0 100.0 1.155 1.155 0.000 18 9 no 0.001 0 0
1 98 MET QB 84 no 100.0 100.0 0.388 0.388 0.000 3 0 no 0.000 0 0
1 98 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLY QA 29 no 100.0 100.0 1.388 1.388 0.000 11 0 no 0.005 0 0
1 105 PHE QB 48 no 100.0 100.0 1.199 1.199 0.000 6 0 no 0.000 0 0
1 106 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 107 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.061 0 0
1 107 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 110 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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