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 |
|
|
438562 |
2k4t   |
16381 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.644
_Stereo_assign_list.Total_e_high_states 5.174
_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 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 39 LEU QD 19 no 75.0 25.2 0.002 0.009 0.007 4 0 no 0.245 0 0
1 54 VAL QG 18 no 95.0 95.3 0.423 0.444 0.021 4 0 no 0.644 0 1
1 58 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 69 LEU QD 9 no 100.0 0.0 0.000 0.044 0.044 8 4 no 0.476 0 0
1 81 LEU QD 17 no 100.0 0.0 0.000 0.044 0.044 4 0 no 0.900 0 1
1 87 VAL QG 14 no 100.0 0.0 0.000 0.024 0.024 6 4 no 0.374 0 0
1 125 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 142 LEU QD 8 no 100.0 5.8 0.001 0.009 0.008 8 4 no 0.316 0 0
1 144 LEU QD 7 no 30.0 7.4 0.001 0.010 0.009 8 4 no 0.237 0 0
1 164 VAL QG 6 no 25.0 31.5 0.068 0.215 0.147 8 0 no 0.875 0 3
1 171 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 180 LEU QD 12 no 30.0 49.6 0.013 0.027 0.013 6 0 no 0.404 0 0
1 184 VAL QG 11 no 70.0 75.2 0.071 0.094 0.023 6 0 no 0.370 0 0
1 206 VAL QG 15 no 45.0 97.8 0.055 0.056 0.001 4 0 no 0.085 0 0
1 208 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 237 VAL QG 5 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.123 0 0
1 242 LEU QD 4 no 0.0 0.0 0.000 0.023 0.023 10 4 no 0.312 0 0
1 262 LEU QD 2 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.141 0 0
1 263 LEU QD 3 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.133 0 0
1 268 VAL QG 1 no 85.0 93.5 3.896 4.167 0.271 18 2 yes 1.394 3 3
stop_
save_
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