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 |
|
|
635755 |
6hz2   |
34322 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6hz2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 35.0
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 70.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 57.283
_Stereo_assign_list.Total_e_high_states 162.186
_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 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 2 ILE QG 12 yes 75.0 18.9 0.996 5.274 4.277 7 0 yes 2.667 15 23
1 3 GLY QA 11 no 95.0 18.7 0.298 1.596 1.298 7 0 yes 1.157 3 34
1 5 LYS QG 19 no 55.0 1.8 0.134 7.506 7.372 4 0 yes 3.837 30 36
1 7 LEU QB 8 yes 100.0 35.4 3.063 8.657 5.594 8 0 yes 2.378 26 59
1 8 SER QB 7 no 95.0 61.0 3.040 4.982 1.942 8 0 yes 1.383 26 28
1 10 LEU QB 17 no 35.0 5.3 0.002 0.039 0.037 6 2 no 0.000 0 0
1 10 LEU QD 5 no 25.0 51.9 3.111 5.992 2.881 11 3 yes 1.965 8 26
1 11 LYS QB 4 no 95.0 13.4 0.481 3.592 3.111 11 1 yes 1.641 34 36
1 15 LYS QB 10 no 35.0 1.2 0.008 0.644 0.636 7 0 yes 0.982 0 15
1 15 LYS QD 18 yes 100.0 54.9 5.277 9.614 4.337 4 0 yes 2.566 33 55
1 19 LYS QG 15 no 80.0 83.8 0.023 0.027 0.004 6 0 no 0.231 0 0
1 20 GLU QB 6 no 90.0 90.9 1.184 1.303 0.119 8 0 no 0.911 0 3
1 23 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 TYR QB 13 yes 100.0 57.4 0.929 1.620 0.691 7 1 yes 1.972 3 12
1 25 TYR QD 3 yes 100.0 89.2 31.496 35.315 3.819 12 2 yes 3.816 14 20
1 25 TYR QE 2 yes 100.0 78.2 42.843 54.787 11.943 12 2 yes 4.500 53 93
1 26 LEU QB 9 yes 100.0 89.2 1.129 1.266 0.137 8 1 yes 1.461 1 1
1 26 LEU QD 1 no 75.0 54.5 10.888 19.972 9.084 13 6 yes 3.801 32 41
1 27 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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