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 |
|
|
642808 |
6rva   |
34408 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6rva
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.052
_Stereo_assign_list.Total_e_high_states 38.372
_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 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 PRO QD 72 no 40.0 95.9 0.101 0.106 0.004 1 0 no 0.131 0 0
1 4 GLU QB 54 no 40.0 100.0 0.001 0.001 0.000 3 0 no 0.002 0 0
1 6 LEU QB 21 no 5.0 98.3 0.002 0.002 0.000 8 4 no 0.026 0 0
1 6 LEU QD 8 no 100.0 99.9 1.158 1.160 0.002 13 7 no 0.077 0 0
1 7 CYS QB 45 no 45.0 98.1 0.021 0.022 0.000 4 0 no 0.060 0 0
1 8 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 GLU QB 37 no 60.0 99.2 0.019 0.019 0.000 5 0 no 0.051 0 0
1 11 LEU QB 18 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 11 LEU QD 31 no 100.0 100.0 5.331 5.332 0.001 6 1 no 0.138 0 0
1 12 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 LEU QD 1 no 100.0 100.0 8.159 8.160 0.001 30 9 no 0.138 0 0
1 16 GLN QB 17 no 25.0 100.0 0.006 0.006 0.000 8 0 no 0.000 0 0
1 16 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 16 GLN QG 23 no 70.0 95.0 0.009 0.010 0.000 7 1 no 0.037 0 0
1 18 VAL QG 2 no 100.0 99.9 9.970 9.978 0.007 29 9 no 0.142 0 0
1 19 CYS QB 44 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 20 GLY QA 43 no 85.0 99.8 0.248 0.248 0.001 4 0 no 0.096 0 0
1 22 ARG QB 16 no 10.0 75.5 0.004 0.005 0.001 8 0 no 0.120 0 0
1 22 ARG QD 48 no 40.0 99.7 0.039 0.040 0.000 4 3 no 0.044 0 0
1 22 ARG QG 30 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 23 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 PHE QB 10 no 100.0 91.5 0.010 0.011 0.001 11 2 no 0.039 0 0
1 25 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 PHE QB 22 no 90.0 100.0 0.015 0.015 0.000 7 0 no 0.000 0 0
1 27 ASN QB 34 no 90.0 53.3 0.000 0.000 0.000 6 4 no 0.036 0 0
1 27 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 PRO QB 58 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.037 0 0
1 29 PRO QD 13 no 35.0 55.1 0.001 0.001 0.001 9 2 no 0.037 0 0
1 31 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QB 15 no 5.0 95.9 0.003 0.003 0.000 8 0 no 0.051 0 0
1 33 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 64 no 50.0 99.8 0.003 0.003 0.000 2 0 no 0.011 0 0
1 35 SER QB 53 no 95.0 99.7 1.307 1.311 0.004 3 0 no 0.135 0 0
1 36 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 40 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 36 no 75.0 99.5 0.017 0.017 0.000 5 0 no 0.041 0 0
1 41 GLN QB 41 no 25.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
1 41 GLN QE 52 no 100.0 25.2 0.000 0.000 0.000 3 0 no 0.012 0 0
1 43 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.036 0 0
1 45 VAL QG 4 no 100.0 100.0 9.649 9.654 0.005 16 4 no 0.097 0 0
1 46 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 CYS QB 24 no 100.0 100.0 0.002 0.002 0.000 7 2 no 0.077 0 0
1 49 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 50 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 51 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 CYS QB 35 no 95.0 93.2 0.002 0.002 0.000 5 0 no 0.073 0 0
1 54 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LEU QB 20 no 100.0 100.0 0.030 0.030 0.000 8 4 no 0.000 0 0
1 55 LEU QD 12 no 95.0 100.0 0.355 0.355 0.000 10 6 no 0.046 0 0
1 56 ARG QB 47 no 10.0 26.0 0.000 0.000 0.000 4 2 no 0.045 0 0
1 56 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 33 no 30.0 95.3 0.061 0.064 0.003 6 3 no 0.160 0 0
1 58 LEU QB 6 no 50.0 99.9 0.090 0.090 0.000 14 7 no 0.039 0 0
1 58 LEU QD 3 no 100.0 99.5 1.444 1.451 0.007 25 13 no 0.102 0 0
1 59 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.054 0 0
1 60 MET QB 19 no 10.0 99.2 0.015 0.015 0.000 8 2 no 0.045 0 0
1 60 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 TYR QB 11 no 65.0 99.8 0.174 0.174 0.000 10 3 no 0.059 0 0
1 62 CYS QB 40 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 64 PRO QD 5 no 40.0 56.8 0.013 0.023 0.010 14 2 no 0.125 0 0
1 65 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 LEU QD 7 no 80.0 99.5 0.043 0.043 0.000 13 5 no 0.044 0 0
1 66 LYS QG 60 no 5.0 91.5 0.002 0.002 0.000 2 0 no 0.045 0 0
1 67 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 67 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 67 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 69 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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