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 |
|
|
632192 |
6eqy   |
34184 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6eqy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 12.7
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 29.1
_Stereo_assign_list.Model_count 14
_Stereo_assign_list.Total_e_low_states 48.836
_Stereo_assign_list.Total_e_high_states 117.823
_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 15 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 HIS QB 15 no 7.1 0.9 0.000 0.000 0.000 6 0 no 0.035 0 0
1 18 TRP QB 42 no 100.0 0.0 0.000 0.811 0.811 2 2 no 0.000 0 0
1 19 GLY QA 30 yes 100.0 79.7 0.983 1.235 0.251 3 2 no 0.000 0 0
1 20 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 53 no 92.9 100.0 1.869 1.869 0.000 1 0 no 0.010 0 0
1 21 LEU QD 12 no 78.6 18.1 0.124 0.688 0.564 8 3 yes 1.009 1 5
1 22 VAL QG 8 yes 100.0 100.0 5.080 5.080 0.000 9 1 no 0.002 0 0
1 23 GLN QE 19 no 100.0 100.0 0.672 0.672 0.000 5 2 no 0.000 0 0
1 24 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 VAL QG 5 yes 100.0 98.2 20.299 20.676 0.378 12 4 no 0.236 0 0
1 30 GLY QA 13 no 42.9 1.6 0.030 1.829 1.799 7 2 no 0.407 0 0
1 31 VAL QG 1 no 57.1 60.2 3.339 5.546 2.207 22 8 yes 1.445 10 14
1 33 VAL QG 11 no 50.0 18.3 0.374 2.047 1.673 8 1 yes 2.069 8 13
1 35 LEU QD 3 no 57.1 48.5 1.534 3.165 1.631 13 2 yes 1.928 7 14
1 42 VAL QG 6 no 50.0 11.1 1.202 10.837 9.635 11 3 yes 2.352 44 55
1 43 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 MET QG 36 no 78.6 90.2 1.425 1.579 0.154 2 0 yes 1.468 1 1
1 47 GLY QA 41 no 100.0 0.0 0.000 1.949 1.949 2 2 no 0.011 0 0
1 49 VAL QG 29 no 85.7 88.7 2.781 3.135 0.354 3 2 yes 1.200 1 1
1 57 VAL QG 14 no 57.1 75.4 1.111 1.473 0.362 6 0 no 0.907 0 6
1 69 LEU QD 9 no 57.1 44.6 3.124 7.000 3.876 9 2 yes 2.216 20 28
1 70 ASP QB 27 yes 100.0 100.0 0.537 0.537 0.000 3 0 no 0.000 0 0
1 71 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 ASN QD 17 no 100.0 0.0 0.000 0.344 0.344 6 2 yes 1.356 2 4
1 75 ASN QD 40 no 0.0 0.0 0.000 2.378 2.378 2 2 no 0.000 0 0
1 78 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 39 no 64.3 38.8 0.690 1.781 1.091 2 1 yes 1.646 5 5
1 84 VAL QG 7 yes 100.0 100.0 10.537 10.538 0.000 10 0 no 0.038 0 0
1 86 ASP QB 25 no 57.1 89.3 0.018 0.020 0.002 4 0 no 0.170 0 0
1 88 PRO QD 47 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.091 0 0
1 94 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ILE QG 55 no 35.7 100.0 0.038 0.038 0.000 1 1 no 0.000 0 0
1 98 HIS QB 46 no 100.0 100.0 2.095 2.095 0.000 1 0 no 0.041 0 0
1 105 PHE QB 20 no 35.7 43.5 0.042 0.097 0.055 5 4 no 0.000 0 0
1 106 LEU QB 26 yes 100.0 100.0 0.531 0.531 0.000 3 0 no 0.000 0 0
1 106 LEU QD 2 no 50.0 7.4 0.585 7.956 7.371 20 2 yes 2.209 34 46
1 107 HIS QB 45 no 64.3 100.0 0.103 0.103 0.000 1 0 no 0.000 0 0
1 108 CYS QB 32 no 85.7 45.0 0.028 0.063 0.035 2 0 no 0.453 0 0
1 111 LEU QB 24 yes 85.7 42.9 0.266 0.620 0.354 4 0 yes 1.577 2 2
1 111 LEU QD 10 no 57.1 19.0 0.154 0.815 0.660 8 0 yes 1.289 5 8
1 113 GLU QG 44 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.014 0 0
1 114 ASN QB 23 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 114 ASN QD 16 no 100.0 0.0 0.000 0.246 0.246 6 2 yes 1.582 1 3
1 115 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.024 0 0
1 116 GLY QA 22 no 100.0 100.0 0.468 0.468 0.000 4 0 no 0.002 0 0
1 117 MET QB 54 no 42.9 100.0 0.410 0.410 0.000 1 1 no 0.000 0 0
1 117 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 VAL QG 4 no 64.3 41.0 6.643 16.184 9.541 13 3 yes 2.166 17 30
1 120 CYS QB 31 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.086 0 0
1 124 HIS QB 43 no 85.7 100.0 1.329 1.329 0.000 1 0 no 0.011 0 0
1 127 LEU QD 28 no 64.3 33.5 0.562 1.676 1.114 3 2 yes 1.736 4 4
stop_
save_
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