NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653128 |
6l7k   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6l7k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_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 0.346
_Stereo_assign_list.Total_e_high_states 156.424
_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 PHE QD 26 no 95.0 100.0 3.799 3.800 0.000 1 0 no 0.063 0 0
1 2 PHE QE 17 no 100.0 99.8 8.219 8.235 0.016 2 0 no 0.201 0 0
1 13 ASN QD 25 no 85.0 100.0 0.599 0.599 0.000 1 0 no 0.000 0 0
1 14 TYR QD 6 no 100.0 99.9 14.711 14.726 0.015 4 0 no 0.139 0 0
1 17 PHE QD 12 no 100.0 99.8 11.033 11.058 0.025 3 0 no 0.200 0 0
1 17 PHE QE 24 no 100.0 100.0 12.937 12.938 0.001 1 0 no 0.057 0 0
1 25 ILE QG 23 no 100.0 100.0 0.147 0.147 0.000 1 0 no 0.000 0 0
1 40 ILE QG 11 no 100.0 99.1 0.476 0.480 0.004 3 0 no 0.101 0 0
1 47 PHE QD 22 no 90.0 100.0 2.367 2.367 0.000 1 0 no 0.000 0 0
1 55 PHE QD 16 no 85.0 100.0 0.390 0.390 0.000 2 0 no 0.027 0 0
1 56 ARG QD 21 no 85.0 99.8 0.749 0.751 0.001 1 0 no 0.084 0 0
1 58 ILE QG 5 no 100.0 100.0 0.765 0.765 0.000 4 0 no 0.000 0 0
1 68 PHE QD 15 no 100.0 99.7 5.275 5.290 0.015 2 0 no 0.360 0 0
1 68 PHE QE 10 no 100.0 99.6 2.692 2.704 0.011 3 0 no 0.135 0 0
1 90 ILE QG 9 no 5.0 67.8 0.002 0.004 0.001 3 0 no 0.115 0 0
1 93 PHE QD 3 no 100.0 99.8 24.855 24.914 0.060 5 0 no 0.239 0 0
1 93 PHE QE 20 no 100.0 100.0 6.265 6.265 0.000 1 0 no 0.059 0 0
1 108 ILE QG 8 no 100.0 99.8 0.526 0.527 0.001 3 0 no 0.068 0 0
1 109 ILE QG 14 no 75.0 99.2 0.073 0.074 0.001 2 0 no 0.107 0 0
1 117 TYR QD 2 no 100.0 99.7 35.051 35.143 0.092 5 0 no 0.340 0 0
1 117 TYR QE 19 no 100.0 100.0 12.086 12.086 0.000 1 0 no 0.000 0 0
1 119 TYR QD 7 no 100.0 99.6 3.539 3.551 0.013 3 0 no 0.145 0 0
1 119 TYR QE 18 no 100.0 99.6 0.624 0.627 0.003 1 0 no 0.089 0 0
1 127 ILE QG 4 no 100.0 99.8 0.261 0.262 0.000 4 0 no 0.075 0 0
1 128 PHE QD 1 no 100.0 98.8 7.015 7.101 0.086 6 0 no 0.254 0 0
1 128 PHE QE 13 no 100.0 100.0 1.619 1.619 0.000 2 0 no 0.000 0 0
stop_
save_
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