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 | in_dress | stage | program | type | subtype | subsubtype |
|
|
371125 |
1ce3   |
4487 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ce3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 0.116
_Stereo_assign_list.Total_e_high_states 3.139
_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 1 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 CYS QB 8 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.066 0 0
1 6 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASN QB 23 no 100.0 99.7 0.080 0.080 0.000 4 0 no 0.050 0 0
1 8 CYS QB 22 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.169 0 0
1 9 ASP QB 6 no 90.0 38.8 0.001 0.002 0.001 7 0 no 0.157 0 0
1 10 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QD 9 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.145 0 0
1 14 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 15 GLY QA 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 16 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 PRO QB 43 no 10.0 99.6 0.004 0.004 0.000 1 0 no 0.018 0 0
1 18 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 19 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QB 19 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.196 0 0
1 24 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QB 35 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.119 0 0
1 27 ARG QB 12 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.112 0 0
1 27 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ILE QG 18 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 29 CYS QB 33 no 70.0 97.8 0.044 0.045 0.001 2 0 no 0.078 0 0
1 31 ASN QB 26 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.119 0 0
1 31 ASN QD 25 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.119 0 0
1 32 CYS QB 17 no 100.0 100.0 0.178 0.178 0.000 4 0 no 0.011 0 0
1 33 CYS QB 16 no 100.0 100.0 0.672 0.673 0.000 4 0 no 0.026 0 0
1 35 GLY QA 15 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.155 0 0
1 38 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 39 CYS QB 3 no 100.0 99.5 0.772 0.775 0.004 8 0 no 0.089 0 0
1 41 TYR QB 5 no 15.0 29.1 0.003 0.012 0.008 7 0 no 0.133 0 0
1 42 PHE QB 2 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.161 0 0
1 43 SER QB 14 no 100.0 0.0 0.000 0.043 0.043 4 0 no 0.226 0 0
1 44 ASP QB 31 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 45 ASP QB 42 no 45.0 95.9 0.010 0.011 0.000 1 0 no 0.094 0 0
1 46 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PHE QB 11 no 100.0 99.8 0.001 0.001 0.000 5 0 no 0.005 0 0
1 49 VAL QG 1 no 100.0 100.0 1.256 1.256 0.000 13 2 no 0.000 0 0
1 50 CYS QB 29 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.130 0 0
1 51 GLU QB 13 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.147 0 0
1 51 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 7 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
stop_
save_
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