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 |
|
|
617177 |
5x3c   |
36056 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x3c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_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 0.007
_Stereo_assign_list.Total_e_high_states 79.735
_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 GLN QB 24 no 30.0 100.0 0.002 0.002 0.000 26 20 no 0.000 0 0
1 2 GLN QE 38 no 15.0 99.8 0.051 0.051 0.000 8 7 no 0.032 0 0
1 2 GLN QG 19 no 100.0 100.0 0.982 0.982 0.000 31 24 no 0.041 0 0
1 3 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 19 0 no 0.000 0 0
1 6 GLY QA 33 no 50.0 66.7 0.001 0.001 0.000 13 5 no 0.041 0 0
1 7 GLN QB 7 no 100.0 100.0 4.473 4.473 0.000 45 15 no 0.000 0 0
1 7 GLN QE 14 no 100.0 100.0 1.184 1.184 0.000 39 26 no 0.026 0 0
1 7 GLN QG 2 no 100.0 100.0 3.655 3.656 0.001 65 31 no 0.044 0 0
1 8 CYS QB 15 no 100.0 100.0 1.791 1.791 0.001 37 21 no 0.049 0 0
1 9 GLY QA 13 no 100.0 99.9 1.648 1.649 0.001 40 19 no 0.062 0 0
1 10 GLY QA 11 no 100.0 99.9 1.161 1.163 0.001 43 22 no 0.062 0 0
1 11 ILE QG 22 no 100.0 100.0 2.032 2.032 0.000 27 2 no 0.000 0 0
1 12 GLY QA 29 no 25.0 100.0 0.036 0.036 0.000 16 5 no 0.000 0 0
1 13 TYR QB 6 no 100.0 100.0 0.116 0.116 0.000 48 30 no 0.022 0 0
1 14 SER QB 34 no 100.0 100.0 0.000 0.000 0.000 11 1 no 0.031 0 0
1 15 GLY QA 35 no 100.0 100.0 0.754 0.754 0.000 11 3 no 0.029 0 0
1 16 PRO QB 21 no 100.0 98.3 0.000 0.000 0.000 28 18 no 0.033 0 0
1 16 PRO QD 25 no 100.0 99.9 0.064 0.064 0.000 26 25 no 0.029 0 0
1 16 PRO QG 16 no 100.0 100.0 1.227 1.227 0.000 36 28 no 0.032 0 0
1 18 VAL QG 30 no 100.0 100.0 0.203 0.203 0.000 16 6 no 0.000 0 0
1 19 CYS QB 23 no 100.0 100.0 2.277 2.277 0.000 27 16 no 0.021 0 0
1 22 GLY QA 37 no 60.0 100.0 0.004 0.004 0.000 10 3 no 0.000 0 0
1 25 CYS QB 26 no 100.0 100.0 0.459 0.459 0.000 22 12 no 0.019 0 0
1 26 GLN QB 20 no 100.0 100.0 0.712 0.712 0.000 28 13 no 0.017 0 0
1 26 GLN QE 36 no 35.0 100.0 0.046 0.046 0.000 11 6 no 0.000 0 0
1 26 GLN QG 17 no 90.0 99.6 0.059 0.059 0.000 35 17 no 0.039 0 0
1 27 VAL QG 3 no 100.0 100.0 29.811 29.811 0.000 58 12 no 0.041 0 0
1 28 LEU QB 12 no 100.0 100.0 1.182 1.182 0.000 41 17 no 0.033 0 0
1 28 LEU QD 18 no 100.0 100.0 4.757 4.757 0.000 33 12 no 0.000 0 0
1 29 ASN QD 31 no 100.0 100.0 0.705 0.706 0.000 16 8 no 0.038 0 0
1 30 PRO QB 10 no 100.0 100.0 0.292 0.292 0.000 43 21 no 0.007 0 0
1 30 PRO QD 5 no 100.0 100.0 2.532 2.532 0.000 53 29 no 0.026 0 0
1 30 PRO QG 9 no 100.0 100.0 0.614 0.614 0.000 44 29 no 0.000 0 0
1 31 TYR QB 8 no 100.0 100.0 0.611 0.611 0.000 44 18 no 0.019 0 0
1 33 SER QB 1 no 100.0 100.0 7.610 7.610 0.001 66 26 no 0.037 0 0
1 34 GLN QE 28 no 100.0 100.0 0.000 0.000 0.000 17 4 no 0.042 0 0
1 35 CYS QB 4 no 100.0 100.0 2.214 2.214 0.000 57 20 no 0.000 0 0
1 36 LEU QD 32 no 100.0 100.0 6.465 6.465 0.000 14 4 no 0.000 0 0
stop_
save_
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