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 |
|
|
418205 |
2e2f   |
6729 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e2f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 25
_Stereo_assign_list.Total_e_low_states 0.037
_Stereo_assign_list.Total_e_high_states 13.024
_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 VAL QG 12 no 96.0 78.1 0.002 0.002 0.001 9 2 no 0.103 0 0
1 3 ARG QB 14 no 100.0 63.4 0.028 0.043 0.016 9 3 no 0.161 0 0
1 3 ARG QD 2 no 8.0 99.6 0.164 0.165 0.001 13 4 no 0.089 0 0
1 3 ARG QG 32 no 92.0 100.0 0.242 0.242 0.000 5 3 no 0.013 0 0
1 4 ILE QG 18 no 100.0 100.0 1.058 1.059 0.000 7 1 no 0.036 0 0
1 5 GLY QA 24 no 100.0 99.7 0.955 0.958 0.003 6 2 no 0.079 0 0
1 6 PRO QB 38 no 96.0 85.0 0.028 0.032 0.005 3 0 no 0.226 0 0
1 6 PRO QD 21 no 100.0 100.0 0.515 0.515 0.000 7 2 no 0.019 0 0
1 6 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 CYS QB 6 no 100.0 69.2 0.015 0.022 0.007 10 3 no 0.111 0 0
1 9 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 VAL QG 7 no 100.0 100.0 0.802 0.802 0.000 10 4 no 0.000 0 0
1 11 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 12 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 ARG QB 1 no 100.0 100.0 0.131 0.131 0.000 14 5 no 0.000 0 0
1 13 ARG QG 4 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 14 ILE QG 15 no 100.0 100.0 0.012 0.012 0.000 8 2 no 0.000 0 0
1 15 VAL QG 31 no 100.0 100.0 1.286 1.286 0.000 5 1 no 0.000 0 0
1 16 PRO QB 42 no 100.0 100.0 0.073 0.073 0.000 1 0 no 0.000 0 0
1 16 PRO QD 22 no 4.0 100.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 17 GLU QB 20 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.032 0 0
1 18 ARG QB 23 no 100.0 100.0 2.527 2.527 0.000 6 1 no 0.043 0 0
1 18 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 HIS QB 9 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.077 0 0
1 20 GLU QB 40 no 100.0 100.0 0.378 0.378 0.000 2 0 no 0.000 0 0
1 20 GLU QG 37 no 16.0 61.9 0.000 0.000 0.000 3 0 no 0.013 0 0
1 21 CYS QB 5 no 100.0 99.3 0.093 0.094 0.001 10 3 no 0.062 0 0
1 22 CYS QB 11 no 100.0 100.0 2.958 2.959 0.000 9 1 no 0.034 0 0
1 23 ARG QB 13 no 92.0 100.0 0.087 0.087 0.000 9 3 no 0.000 0 0
1 23 ARG QD 17 no 40.0 100.0 0.074 0.074 0.000 8 3 no 0.007 0 0
1 25 HIS QB 8 no 80.0 100.0 0.076 0.076 0.000 9 0 no 0.000 0 0
1 26 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QB 16 no 84.0 99.8 0.566 0.567 0.001 8 3 no 0.086 0 0
1 27 ARG QD 25 no 16.0 97.6 0.018 0.018 0.000 6 3 no 0.061 0 0
1 29 GLY QA 29 no 40.0 100.0 0.046 0.046 0.000 5 0 no 0.000 0 0
1 30 TYR QB 10 no 96.0 100.0 0.253 0.253 0.000 9 1 no 0.024 0 0
1 32 TYR QB 28 no 76.0 100.0 0.047 0.047 0.000 5 0 no 0.000 0 0
1 33 CYS QB 34 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.073 0 0
1 34 SER QB 33 no 32.0 100.0 0.055 0.055 0.000 4 0 no 0.000 0 0
1 37 GLY QA 27 no 20.0 99.9 0.075 0.075 0.000 5 0 no 0.021 0 0
1 38 MET QB 19 no 44.0 100.0 0.034 0.034 0.000 7 2 no 0.000 0 0
1 38 MET QG 39 no 4.0 99.7 0.001 0.001 0.000 3 1 no 0.006 0 0
1 40 CYS QB 3 no 92.0 98.9 0.221 0.223 0.002 11 4 no 0.103 0 0
1 41 ASN QB 26 no 80.0 100.0 0.167 0.167 0.000 5 0 no 0.014 0 0
stop_
save_
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