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 |
|
|
445329 |
2kjc   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 8.8
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 2.531
_Stereo_assign_list.Total_e_high_states 31.962
_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 13 LEU QD 11 no 95.2 96.6 3.472 3.594 0.122 9 1 yes 1.036 2 2
1 16 VAL QG 2 no 100.0 99.1 2.158 2.177 0.019 12 1 no 0.275 0 0
1 23 LEU QD 8 no 9.5 90.2 0.044 0.049 0.005 11 3 no 0.220 0 0
1 34 LEU QD 34 no 81.0 99.7 2.886 2.894 0.008 2 0 no 0.276 0 0
1 35 LEU QD 14 no 85.7 99.3 1.587 1.598 0.011 8 1 no 0.270 0 0
1 37 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 20 no 76.2 97.9 1.490 1.523 0.032 5 2 no 0.348 0 0
1 49 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 VAL QG 13 no 71.4 90.2 0.662 0.734 0.072 8 1 no 0.558 0 1
1 60 LEU QD 6 no 57.1 88.6 0.379 0.428 0.049 11 1 no 0.518 0 1
1 63 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 66 VAL QG 32 no 9.5 95.2 0.000 0.000 0.000 2 0 no 0.002 0 0
1 68 LEU QD 26 no 4.8 100.0 0.001 0.001 0.000 4 3 no 0.000 0 0
1 69 VAL QG 18 no 71.4 99.4 0.255 0.256 0.001 6 4 no 0.176 0 0
1 82 LEU QD 22 no 100.0 0.0 0.000 0.002 0.002 5 5 no 0.139 0 0
1 87 VAL QG 16 no 42.9 9.9 0.121 1.218 1.098 6 0 yes 2.195 7 9
1 91 LEU QD 4 no 100.0 7.9 0.001 0.016 0.015 12 4 no 0.269 0 0
2 13 LEU QD 10 no 95.2 99.5 4.486 4.506 0.021 9 1 no 0.288 0 0
2 16 VAL QG 1 no 100.0 99.5 3.089 3.106 0.017 12 1 no 0.308 0 0
2 23 LEU QD 7 no 9.5 78.8 0.005 0.006 0.001 11 3 no 0.128 0 0
2 34 LEU QD 31 no 81.0 99.5 2.827 2.840 0.014 2 0 no 0.354 0 0
2 35 LEU QD 9 no 90.5 99.7 2.330 2.338 0.008 9 1 no 0.228 0 0
2 37 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 VAL QG 19 no 85.7 96.5 2.287 2.371 0.084 5 2 no 0.464 0 0
2 49 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 56 VAL QG 12 no 61.9 78.5 0.375 0.477 0.102 8 1 no 0.398 0 0
2 60 LEU QD 5 no 57.1 71.7 0.352 0.491 0.139 11 1 no 0.782 0 5
2 63 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 66 VAL QG 29 no 14.3 100.0 0.011 0.011 0.000 2 0 no 0.000 0 0
2 68 LEU QD 25 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.094 0 0
2 69 VAL QG 17 no 76.2 100.0 0.268 0.268 0.000 6 4 no 0.000 0 0
2 82 LEU QD 21 no 0.0 0.0 0.000 0.013 0.013 5 5 no 0.457 0 0
2 87 VAL QG 15 no 57.1 33.5 0.340 1.014 0.675 6 0 yes 1.981 6 7
2 91 LEU QD 3 no 4.8 14.0 0.004 0.029 0.025 12 4 no 0.457 0 0
stop_
save_
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