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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369203 |
1b64   |
4117 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b64
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_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 0.249
_Stereo_assign_list.Total_e_high_states 0.249
_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 LYS QB 56 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.158 0 0
1 5 LYS QG 32 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.077 0 0
1 6 SER QB 5 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.138 0 0
1 7 SER QB 31 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.184 0 0
1 8 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 9 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.000 0 0
1 10 LEU QB 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 10 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.035 0 0
1 13 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0
1 13 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QB 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 14 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 14 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 TRP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASP QB 55 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.136 0 0
1 18 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 20 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0
1 21 MET QB 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.126 0 0
1 21 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LYS QB 8 no 0.0 0.0 0.000 0.034 0.034 14 8 no 0.386 0 0
1 23 LYS QD 37 no 100.0 0.0 0.000 0.046 0.046 8 4 no 0.386 0 0
1 24 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 24 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 25 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 GLU QG 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 26 GLU QG 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 27 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 29 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 31 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 35 GLY QA 40 no 0.0 0.0 0.000 0.000 0.000 8 8 no 0.034 0 0
1 36 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 38 TRP QB 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 41 SER QB 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.035 0 0
1 42 LYS QB 70 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.116 0 0
1 42 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 43 LEU QB 49 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.191 0 0
1 43 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 45 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
1 45 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 51 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 52 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.002 0 0
1 52 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 LYS QG 59 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.091 0 0
1 53 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 GLN QB 2 no 0.0 0.0 0.000 0.016 0.016 20 16 no 0.301 0 0
1 54 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 54 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 ILE QG 10 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.019 0 0
1 56 GLN QB 21 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.090 0 0
1 56 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 57 CYS QB 17 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.177 0 0
1 58 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 GLU QB 57 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.071 0 0
1 60 GLU QG 34 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.106 0 0
1 61 ASP QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.051 0 0
1 62 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 GLY QA 86 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.294 0 0
1 67 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 68 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QB 44 no 0.0 0.0 0.000 0.028 0.028 6 0 no 0.145 0 0
1 69 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QB 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 70 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 71 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLN QB 28 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.100 0 0
1 76 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 77 GLU QB 62 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.165 0 0
1 78 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 TYR QB 9 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.125 0 0
1 80 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 81 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 81 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 GLN QG 3 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.083 0 0
1 83 MET QB 6 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.107 0 0
1 83 MET QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 84 ASP QB 18 no 0.0 0.0 0.000 0.018 0.018 10 4 no 0.135 0 0
1 88 PHE QB 43 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.102 0 0
1 89 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 90 LYS QB 41 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.161 0 0
1 91 ILE QG 27 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.097 0 0
stop_
save_
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