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 |
|
|
429924 |
2jn8   |
15089 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jn8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_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 0.032
_Stereo_assign_list.Total_e_high_states 24.856
_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 VAL QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 3 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 5 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 13 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 14 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LYS QE 78 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.090 0 0
1 15 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 17 LEU QD 11 no 100.0 99.9 2.719 2.721 0.002 14 4 no 0.092 0 0
1 19 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 22 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 MET QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 MET QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 24 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QD 97 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0
1 34 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 35 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 39 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 39 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 39 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 41 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 42 LEU QB 20 no 100.0 99.9 0.101 0.101 0.000 10 1 no 0.021 0 0
1 42 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.035 0 0
1 43 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 45 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0
1 45 LEU QD 7 no 85.0 100.0 1.720 1.721 0.001 15 4 no 0.069 0 0
1 47 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 48 LEU QD 4 no 100.0 100.0 2.255 2.255 0.000 18 0 no 0.000 0 0
1 49 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 47 no 75.0 99.9 0.209 0.209 0.000 8 2 no 0.032 0 0
1 51 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 51 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 51 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 52 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 SER QB 10 no 100.0 100.0 1.065 1.065 0.000 14 4 no 0.032 0 0
1 54 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.026 0 0
1 54 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 55 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 55 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 56 VAL QG 17 no 75.0 99.9 0.878 0.879 0.001 12 1 no 0.051 0 0
1 57 VAL QG 2 no 100.0 100.0 2.169 2.169 0.000 22 1 no 0.036 0 0
1 58 VAL QG 6 no 100.0 100.0 5.277 5.277 0.000 16 0 no 0.000 0 0
1 60 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 60 ARG QD 46 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.096 0 0
1 60 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.050 0 0
1 62 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 62 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 63 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLN QE 79 no 15.0 99.6 0.018 0.018 0.000 6 6 no 0.030 0 0
1 63 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 TRP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 69 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0
1 69 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 70 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LYS QB 19 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.081 0 0
1 73 LYS QD 57 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.105 0 0
1 74 VAL QG 3 no 100.0 100.0 2.496 2.496 0.000 21 1 no 0.017 0 0
1 76 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.036 0 0
1 79 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 80 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 80 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.051 0 0
1 81 VAL QG 1 no 100.0 100.0 4.150 4.150 0.000 23 1 no 0.040 0 0
1 84 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASN QB 9 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.159 0 0
1 85 ASN QD 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.031 0 0
1 86 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 87 ILE QG 33 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.087 0 0
1 88 LEU QD 49 no 100.0 11.4 0.000 0.001 0.001 7 0 no 0.104 0 0
1 89 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 91 ASN QD 76 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.096 0 0
1 92 PRO QB 83 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 92 PRO QD 32 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.131 0 0
1 93 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 98 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 99 MET QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 99 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 100 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 100 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 100 GLN QG 8 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.037 0 0
1 101 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 102 GLN QB 28 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.076 0 0
1 102 GLN QE 112 no 15.0 100.0 0.002 0.002 0.000 3 2 no 0.000 0 0
1 102 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.030 0 0
1 103 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.033 0 0
1 103 LEU QD 5 no 95.0 100.0 1.546 1.547 0.000 18 3 no 0.022 0 0
1 104 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 104 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.006 0 0
1 106 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 107 VAL QG 111 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 108 LEU QB 51 no 5.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 108 LEU QD 13 no 40.0 100.0 0.219 0.219 0.000 13 4 no 0.003 0 0
1 109 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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