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 |
|
|
617235 |
5uk6   |
18595 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5uk6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 10
_Stereo_assign_list.Total_e_low_states 0.009
_Stereo_assign_list.Total_e_high_states 9.769
_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 6 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 LEU QD 60 no 70.0 100.0 0.896 0.896 0.000 2 1 no 0.017 0 0
1 32 VAL QG 74 no 20.0 85.4 0.014 0.016 0.002 1 0 no 0.087 0 0
1 38 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 LEU QD 15 no 10.0 100.0 0.008 0.008 0.000 3 0 no 0.000 0 0
1 82 LEU QD 14 no 90.0 100.0 0.223 0.223 0.000 3 0 no 0.000 0 0
1 83 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 87 LEU QD 21 no 90.0 100.0 0.442 0.442 0.000 3 1 no 0.024 0 0
1 101 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 LEU QD 3 no 30.0 99.9 0.258 0.258 0.000 5 0 no 0.028 0 0
1 121 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 VAL QG 78 no 70.0 100.0 0.867 0.867 0.000 1 1 no 0.024 0 0
1 175 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 204 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 205 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 218 LEU QD 20 no 50.0 100.0 0.278 0.278 0.000 3 1 no 0.017 0 0
2 6 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 25 LEU QD 59 no 50.0 100.0 0.887 0.887 0.000 2 1 no 0.024 0 0
2 32 VAL QG 69 no 40.0 95.5 0.067 0.070 0.003 1 0 no 0.136 0 0
2 38 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 49 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 82 LEU QD 11 no 90.0 100.0 0.219 0.219 0.000 3 0 no 0.000 0 0
2 83 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 84 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 85 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 87 LEU QD 19 no 80.0 100.0 0.855 0.855 0.000 3 1 no 0.026 0 0
2 101 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 105 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 112 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 117 LEU QD 2 no 50.0 100.0 1.138 1.138 0.000 5 0 no 0.025 0 0
2 121 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 127 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 140 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 143 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 164 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 168 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 169 VAL QG 77 no 70.0 100.0 0.686 0.686 0.000 1 1 no 0.026 0 0
2 175 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 204 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 205 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 218 LEU QD 18 no 50.0 100.0 0.237 0.237 0.000 3 1 no 0.024 0 0
3 6 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 7 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 25 LEU QD 58 no 80.0 100.0 0.787 0.787 0.000 2 1 no 0.011 0 0
3 32 VAL QG 64 no 50.0 95.5 0.041 0.042 0.002 1 0 no 0.092 0 0
3 38 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 49 LEU QD 9 no 10.0 100.0 0.018 0.018 0.000 3 0 no 0.000 0 0
3 82 LEU QD 8 no 90.0 100.0 0.210 0.210 0.000 3 0 no 0.000 0 0
3 83 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 84 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 85 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 87 LEU QD 17 no 90.0 100.0 0.557 0.557 0.000 3 1 no 0.000 0 0
3 101 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 105 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 112 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 117 LEU QD 1 no 30.0 99.9 0.587 0.587 0.000 5 0 no 0.048 0 0
3 121 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 127 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 140 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 143 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 164 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 168 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 169 VAL QG 76 no 50.0 100.0 0.379 0.379 0.000 1 1 no 0.000 0 0
3 175 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 204 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 205 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 218 LEU QD 16 no 40.0 100.0 0.108 0.108 0.000 3 1 no 0.011 0 0
stop_
save_
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