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 |
|
|
433835 |
2jvf   |
15478 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jvf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 0.041
_Stereo_assign_list.Total_e_high_states 17.397
_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 45 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.186 0 0
1 6 VAL QG 29 no 85.0 100.0 0.112 0.112 0.000 6 1 no 0.000 0 0
1 7 ASP QB 20 no 25.0 99.9 0.085 0.085 0.000 7 4 no 0.031 0 0
1 11 LYS QG 28 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.142 0 0
1 13 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 GLN QB 34 no 50.0 97.3 0.057 0.058 0.002 5 0 no 0.072 0 0
1 17 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 19 ILE QG 43 no 65.0 99.7 0.100 0.100 0.000 4 0 no 0.050 0 0
1 22 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 27 no 45.0 100.0 0.110 0.110 0.000 6 0 no 0.000 0 0
1 26 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 26 no 100.0 100.0 0.787 0.787 0.000 6 0 no 0.001 0 0
1 35 LEU QD 9 no 50.0 100.0 0.082 0.082 0.000 10 0 no 0.000 0 0
1 36 GLN QB 12 no 100.0 96.0 0.109 0.114 0.005 9 2 no 0.115 0 0
1 36 GLN QE 62 no 15.0 100.0 0.016 0.016 0.000 2 2 no 0.000 0 0
1 36 GLN QG 57 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.110 0 0
1 38 LEU QB 25 no 100.0 100.0 0.045 0.045 0.000 6 0 no 0.000 0 0
1 38 LEU QD 8 no 100.0 100.0 1.035 1.035 0.000 10 0 no 0.000 0 0
1 42 LEU QB 24 no 60.0 100.0 0.267 0.267 0.000 6 0 no 0.000 0 0
1 46 GLY QA 65 no 100.0 100.0 0.313 0.313 0.000 1 0 no 0.000 0 0
1 50 VAL QG 6 no 100.0 100.0 1.170 1.170 0.000 11 1 no 0.000 0 0
1 51 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 19 no 55.0 100.0 0.184 0.184 0.000 7 4 no 0.031 0 0
1 57 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 58 ASN QB 48 no 90.0 98.6 0.120 0.122 0.002 4 2 no 0.120 0 0
1 58 ASN QD 47 no 100.0 99.4 0.051 0.051 0.000 4 2 no 0.058 0 0
1 61 GLN QB 13 no 100.0 99.9 0.555 0.556 0.001 8 0 no 0.070 0 0
1 61 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 64 GLU QG 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 65 LEU QB 23 no 100.0 100.0 0.538 0.538 0.000 6 0 no 0.000 0 0
1 65 LEU QD 22 no 100.0 100.0 1.352 1.352 0.000 6 0 no 0.000 0 0
1 66 LEU QB 21 no 100.0 100.0 0.912 0.912 0.000 6 0 no 0.044 0 0
1 68 LEU QB 17 no 70.0 97.0 0.113 0.116 0.003 7 0 no 0.072 0 0
1 69 ILE QG 33 no 100.0 100.0 0.085 0.085 0.000 5 0 no 0.000 0 0
1 71 ARG QG 32 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 72 LEU QB 18 no 100.0 99.9 1.866 1.869 0.003 7 2 no 0.087 0 0
1 72 LEU QD 5 no 50.0 100.0 0.007 0.007 0.000 12 3 no 0.000 0 0
1 73 LEU QD 1 no 55.0 100.0 0.076 0.076 0.000 23 10 no 0.000 0 0
1 74 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.034 0 0
1 74 GLN QG 36 no 50.0 94.4 0.007 0.008 0.000 5 2 no 0.036 0 0
1 75 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QD 52 no 45.0 100.0 0.004 0.004 0.000 3 1 no 0.000 0 0
1 76 LEU QB 7 no 100.0 100.0 1.314 1.314 0.000 11 2 no 0.023 0 0
1 77 GLY QA 55 no 100.0 99.6 0.331 0.333 0.001 2 0 no 0.098 0 0
1 78 TYR QB 3 no 100.0 100.0 0.658 0.658 0.000 17 9 no 0.000 0 0
1 79 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 80 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 84 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 VAL QG 15 no 85.0 100.0 0.211 0.211 0.000 8 1 no 0.000 0 0
1 86 ASN QB 10 no 95.0 99.2 0.006 0.007 0.000 10 4 no 0.033 0 0
1 86 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 87 GLY QA 14 no 100.0 100.0 0.875 0.875 0.000 8 1 no 0.004 0 0
1 89 GLU QB 11 no 85.0 99.9 1.846 1.848 0.002 9 2 no 0.102 0 0
1 91 LYS QB 50 no 100.0 100.0 0.367 0.367 0.000 3 0 no 0.000 0 0
1 91 LYS QE 54 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.123 0 0
1 91 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLU QG 35 no 55.0 99.7 1.001 1.005 0.003 5 2 no 0.198 0 0
1 94 VAL QG 2 no 50.0 100.0 0.036 0.036 0.000 22 6 no 0.000 0 0
1 95 ARG QG 30 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.198 0 0
1 96 VAL QG 4 no 90.0 100.0 0.554 0.554 0.000 13 2 no 0.000 0 0
stop_
save_
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