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 |
|
|
387983 |
1mv4   |
5610 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1mv4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_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 10
_Stereo_assign_list.Total_e_low_states 0.169
_Stereo_assign_list.Total_e_high_states 4.209
_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 CYS QB 76 no 0.0 0.0 0.000 0.026 0.026 4 0 no 0.258 0 0
1 3 GLY QA 75 no 50.0 97.1 0.423 0.435 0.013 4 0 no 0.220 0 0
1 4 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 7 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 9 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 2 no 70.0 90.6 0.111 0.123 0.012 22 2 no 0.113 0 0
1 16 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QE 26 no 70.0 96.5 0.111 0.115 0.004 10 2 no 0.103 0 0
1 17 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 21 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 ILE QG 6 no 50.0 100.0 0.218 0.218 0.000 18 4 no 0.003 0 0
1 24 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 GLU QB 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.079 0 0
1 26 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 27 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 28 ASP QB 16 no 80.0 0.0 0.000 0.016 0.016 14 0 no 0.171 0 0
1 31 LEU QB 15 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.088 0 0
1 31 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 33 ASP QB 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0
1 34 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 MET QG 14 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 36 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ILE QG 5 no 70.0 99.0 0.811 0.820 0.008 18 4 no 0.193 0 0
2 2 CYS QB 65 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.234 0 0
2 3 GLY QA 64 no 90.0 96.8 1.184 1.223 0.039 4 0 no 0.432 0 0
2 4 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 7 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 9 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 10 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 10 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 12 GLU QB 31 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.105 0 0
2 12 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 LEU QB 1 no 60.0 87.9 0.076 0.087 0.010 22 2 no 0.118 0 0
2 16 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 LYS QE 25 no 60.0 94.2 0.076 0.081 0.005 10 2 no 0.103 0 0
2 17 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 19 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 21 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 23 ILE QG 4 no 50.0 100.0 0.218 0.218 0.000 18 4 no 0.003 0 0
2 24 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 25 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 25 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 26 GLU QB 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
2 26 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 27 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
2 27 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
2 28 ASP QB 13 no 90.0 0.0 0.000 0.010 0.010 14 0 no 0.118 0 0
2 31 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.044 0 0
2 31 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 32 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 32 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 33 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
2 34 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 34 MET QG 11 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
2 36 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 37 ILE QG 3 no 70.0 98.5 0.811 0.824 0.012 18 4 no 0.197 0 0
stop_
save_
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