NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442220 |
2kcf   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.198
_Stereo_assign_list.Total_e_high_states 78.827
_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 4 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.000 0 0
1 5 PRO QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 5 PRO QD 19 no 100.0 0.0 0.000 0.007 0.007 10 8 no 0.089 0 0
1 6 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLY QA 18 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.069 0 0
1 8 TRP QB 12 no 100.0 0.0 0.000 0.005 0.005 12 8 no 0.082 0 0
1 9 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 11 ARG QB 24 no 100.0 0.0 0.000 0.010 0.010 6 2 no 0.089 0 0
1 11 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QG 23 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.082 0 0
1 12 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 13 SER QB 11 no 100.0 0.0 0.000 1.039 1.039 12 8 no 0.088 0 0
1 16 SER QB 29 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.091 0 0
1 18 ARG QB 3 no 5.0 0.0 0.000 0.774 0.774 18 6 no 0.090 0 0
1 18 ARG QD 20 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.084 0 0
1 19 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 20 TYR QB 32 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.000 0 0
1 20 TYR QD 2 no 95.0 85.7 18.510 21.606 3.096 20 8 yes 4.032 9 10
1 20 TYR QE 7 no 95.0 90.1 19.906 22.088 2.182 15 6 yes 4.335 5 5
1 21 TYR QB 16 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.089 0 0
1 21 TYR QD 10 no 100.0 100.0 9.525 9.526 0.000 12 4 no 0.065 0 0
1 21 TYR QE 8 no 100.0 100.0 23.688 23.699 0.011 14 4 no 0.089 0 0
1 22 PHE QB 28 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.095 0 0
1 23 ASN QB 5 no 100.0 0.0 0.000 0.008 0.008 16 0 no 0.096 0 0
1 23 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 HIS QB 13 no 100.0 0.0 0.000 0.011 0.011 10 0 no 0.108 0 0
1 25 ILE QG 15 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.095 0 0
1 27 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 29 SER QB 9 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.072 0 0
1 30 GLN QB 14 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.091 0 0
1 30 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 TRP QB 26 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.089 0 0
1 32 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ARG QG 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 34 PRO QB 34 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.067 0 0
1 34 PRO QD 21 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.089 0 0
1 34 PRO QG 4 no 100.0 0.0 0.000 0.004 0.004 18 12 no 0.084 0 0
stop_
save_
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