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 |
|
|
396471 |
1shi   |
275 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1shi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 7.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.527
_Stereo_assign_list.Total_e_high_states 2.040
_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 3 CYS QB 13 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.492 0 0
1 4 LYS QE 24 yes 100.0 78.5 0.443 0.564 0.121 3 0 yes 1.164 1 2
1 5 CYS QB 12 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.125 0 0
1 6 ASP QB 36 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.600 0 1
1 8 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 8 GLU QG 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 9 GLY QA 35 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 10 PRO QD 10 no 100.0 0.0 0.000 0.190 0.190 8 4 no 0.991 0 6
1 11 ASP QB 9 no 100.0 0.0 0.000 0.039 0.039 8 4 no 0.809 0 1
1 16 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 5 no 100.0 99.8 0.005 0.005 0.000 9 4 no 0.313 0 0
1 16 PRO QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 17 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 17 LEU QD 2 no 100.0 0.0 0.000 0.158 0.158 10 0 yes 1.074 2 3
1 19 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.056 0 0
1 22 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 25 SER QB 29 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.684 0 1
1 27 ASN QB 17 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.309 0 0
1 27 ASN QD 28 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.240 0 0
1 29 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 26 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 32 LYS QD 22 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 LYS QE 25 no 0.0 0.0 0.000 0.282 0.282 2 0 no 0.950 0 10
1 32 LYS QG 15 no 100.0 0.0 0.000 0.307 0.307 6 0 yes 0.930 0 11
1 35 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 TYR QB 8 no 100.0 0.0 0.000 0.017 0.017 8 4 no 0.189 0 0
1 42 ASP QB 7 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 43 CYS QB 3 no 100.0 0.0 0.000 0.017 0.017 10 4 no 0.465 0 0
1 44 CYS QB 19 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 45 ARG QD 18 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.346 0 0
1 45 ARG QG 37 no 75.0 100.0 0.065 0.065 0.000 1 0 no 0.006 0 0
1 46 LYS QB 14 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.340 0 0
1 46 LYS QG 6 no 100.0 0.0 0.000 0.292 0.292 8 0 no 0.881 0 10
1 47 LYS QG 1 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.200 0 0
stop_
save_
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