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 |
|
|
617160 |
5x39   |
36055 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x39
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_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 0.031
_Stereo_assign_list.Total_e_high_states 141.839
_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 SER QB 35 no 20.0 99.3 0.035 0.035 0.000 20 4 no 0.037 0 0
1 4 HIS QB 25 no 100.0 99.5 0.267 0.268 0.001 41 13 no 0.060 0 0
1 5 TYR QB 23 no 100.0 100.0 2.117 2.117 0.001 46 22 no 0.041 0 0
1 6 GLY QA 33 no 100.0 100.0 0.014 0.014 0.000 23 8 no 0.000 0 0
1 7 GLN QB 13 no 100.0 100.0 10.693 10.694 0.001 56 23 no 0.048 0 0
1 7 GLN QE 17 no 100.0 99.9 1.491 1.492 0.001 52 39 no 0.086 0 0
1 7 GLN QG 3 no 100.0 100.0 1.935 1.936 0.000 74 37 no 0.032 0 0
1 8 CYS QB 15 no 100.0 100.0 4.312 4.312 0.000 55 26 no 0.025 0 0
1 9 GLY QA 19 no 100.0 99.9 3.235 3.237 0.002 48 17 no 0.063 0 0
1 10 GLY QA 26 no 75.0 99.6 0.118 0.118 0.000 41 20 no 0.052 0 0
1 11 ILE QG 29 no 100.0 99.8 0.207 0.207 0.000 30 5 no 0.052 0 0
1 12 GLY QA 37 no 25.0 99.8 0.006 0.006 0.000 13 4 no 0.015 0 0
1 13 TYR QB 10 no 100.0 100.0 1.140 1.141 0.000 62 44 no 0.021 0 0
1 14 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 15 GLY QA 34 no 100.0 99.9 4.550 4.554 0.004 21 11 no 0.043 0 0
1 16 PRO QB 20 no 30.0 100.0 0.000 0.000 0.000 48 18 no 0.000 0 0
1 16 PRO QD 27 no 100.0 100.0 0.817 0.817 0.000 38 24 no 0.031 0 0
1 18 VAL QG 38 no 100.0 100.0 4.041 4.041 0.000 11 2 no 0.052 0 0
1 19 CYS QB 21 no 100.0 100.0 5.399 5.400 0.001 48 24 no 0.039 0 0
1 22 GLY QA 36 no 60.0 100.0 0.007 0.007 0.000 17 1 no 0.000 0 0
1 25 CYS QB 30 no 100.0 99.9 0.784 0.785 0.001 29 16 no 0.044 0 0
1 26 GLN QB 22 no 100.0 99.9 2.819 2.821 0.002 47 31 no 0.048 0 0
1 26 GLN QE 28 no 35.0 100.0 0.192 0.192 0.000 32 16 no 0.006 0 0
1 26 GLN QG 16 no 10.0 99.3 0.005 0.005 0.000 54 37 no 0.027 0 0
1 27 VAL QG 11 no 100.0 100.0 25.243 25.244 0.001 59 22 no 0.063 0 0
1 28 LEU QB 1 no 100.0 100.0 1.208 1.208 0.000 77 51 no 0.030 0 0
1 28 LEU QD 8 no 100.0 100.0 6.716 6.719 0.003 65 34 no 0.057 0 0
1 29 ASN QD 32 no 100.0 100.0 0.390 0.390 0.000 25 13 no 0.018 0 0
1 30 PRO QB 14 no 100.0 99.7 0.638 0.640 0.002 55 25 no 0.041 0 0
1 30 PRO QD 7 no 100.0 100.0 0.797 0.797 0.000 65 32 no 0.020 0 0
1 30 PRO QG 18 no 100.0 100.0 0.994 0.994 0.000 50 31 no 0.032 0 0
1 31 TYR QB 24 no 100.0 100.0 0.234 0.234 0.000 41 3 no 0.000 0 0
1 32 TYR QB 12 no 100.0 100.0 4.306 4.307 0.000 57 27 no 0.018 0 0
1 33 SER QB 4 no 100.0 100.0 6.375 6.376 0.001 73 41 no 0.040 0 0
1 34 GLN QB 6 no 100.0 100.0 1.819 1.819 0.000 72 38 no 0.030 0 0
1 34 GLN QE 31 no 35.0 99.7 0.106 0.106 0.000 29 24 no 0.040 0 0
1 34 GLN QG 9 no 100.0 100.0 1.678 1.678 0.000 62 27 no 0.004 0 0
1 35 CYS QB 2 no 100.0 99.9 5.737 5.743 0.006 74 31 no 0.075 0 0
1 36 LEU QD 5 no 100.0 100.0 41.385 41.385 0.001 72 31 no 0.055 0 0
stop_
save_
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