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 |
|
|
481441 |
1ckr   |
4497 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ckr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 13.8
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 31.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.042
_Stereo_assign_list.Total_e_high_states 68.994
_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 10 LEU QD 29 no 25.0 100.0 0.024 0.024 0.000 6 2 no 0.000 0 0
1 12 VAL QG 9 no 100.0 100.0 3.216 3.216 0.000 38 2 no 0.000 0 0
1 15 LEU QD 10 yes 80.0 63.9 10.451 16.350 5.899 31 4 yes 2.641 24 30
1 17 LEU QD 16 yes 100.0 100.0 0.228 0.228 0.000 24 2 no 0.000 0 0
1 18 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.007 0 0
1 23 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 24 GLY QA 26 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.129 0 0
1 25 VAL QG 15 no 100.0 61.5 2.861 4.655 1.793 26 4 yes 2.087 15 19
1 28 VAL QG 5 no 100.0 45.2 9.016 19.960 10.944 47 2 yes 3.290 40 40
1 29 LEU QD 1 yes 100.0 100.0 3.613 3.613 0.000 57 6 no 0.000 0 0
1 53 GLY QA 18 no 100.0 0.0 0.000 0.001 0.001 22 8 no 0.047 0 0
1 54 VAL QG 17 no 100.0 100.0 1.174 1.174 0.000 24 4 no 0.000 0 0
1 55 LEU QD 14 no 50.0 44.6 0.616 1.379 0.764 26 0 yes 1.325 18 26
1 58 VAL QG 7 no 100.0 100.0 0.508 0.508 0.000 46 5 no 0.004 0 0
1 61 GLY QA 11 no 5.0 0.0 0.000 0.061 0.061 28 4 no 0.382 0 0
1 71 LEU QD 13 yes 85.0 86.8 4.400 5.068 0.668 27 2 yes 1.471 6 12
1 72 LEU QD 20 no 100.0 100.0 0.000 0.000 0.000 19 2 no 0.004 0 0
1 73 GLY QA 19 no 100.0 0.0 0.000 0.107 0.107 20 2 no 0.109 0 0
1 77 LEU QD 3 no 50.0 18.1 0.376 2.073 1.697 50 0 yes 1.957 10 16
1 79 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 86 GLY QA 21 no 100.0 0.0 0.000 1.048 1.048 18 0 yes 1.338 9 21
1 87 VAL QG 24 no 65.0 100.0 0.044 0.044 0.000 14 0 no 0.000 0 0
1 92 VAL QG 8 no 90.0 100.0 0.040 0.040 0.000 40 3 no 0.000 0 0
1 100 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 102 LEU QD 2 no 55.0 28.7 0.520 1.811 1.291 53 8 yes 1.244 15 33
1 104 VAL QG 6 no 95.0 96.8 0.301 0.311 0.010 46 4 no 0.309 0 0
1 107 VAL QG 4 no 100.0 100.0 5.565 5.565 0.000 50 2 no 0.000 0 0
1 112 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 124 GLY QA 25 no 0.0 0.0 0.000 1.750 1.750 12 0 yes 2.111 10 16
stop_
save_
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