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 |
|
|
539210 |
2lcx   |
7205 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lcx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_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 0.064
_Stereo_assign_list.Total_e_high_states 61.417
_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 3 LEU QB 29 no 75.0 95.7 0.367 0.383 0.016 1 0 no 0.283 0 0
1 3 LEU QD 28 no 75.0 99.9 1.959 1.961 0.002 1 0 no 0.129 0 0
1 4 PRO QD 23 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.209 0 0
1 6 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 ARG QG 22 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 11 LEU QD 16 no 100.0 100.0 8.166 8.166 0.000 3 1 no 0.025 0 0
1 12 ILE QG 21 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.125 0 0
1 16 VAL QG 11 no 100.0 100.0 2.377 2.377 0.000 4 0 no 0.015 0 0
1 17 ILE QG 10 no 100.0 99.6 0.012 0.012 0.000 4 0 no 0.021 0 0
1 18 GLY QA 15 no 100.0 100.0 1.274 1.274 0.000 3 0 no 0.000 0 0
1 20 LEU QB 7 no 100.0 99.9 0.295 0.296 0.000 5 0 no 0.028 0 0
1 22 ILE QG 14 no 100.0 100.0 0.057 0.057 0.000 3 0 no 0.000 0 0
1 23 LEU QB 9 no 100.0 100.0 0.116 0.116 0.000 4 0 no 0.000 0 0
1 24 VAL QG 13 no 100.0 98.8 0.570 0.577 0.007 3 0 no 0.083 0 0
1 25 ILE QG 8 no 100.0 97.4 0.282 0.290 0.008 4 0 no 0.095 0 0
1 26 VAL QG 6 no 100.0 99.3 0.817 0.823 0.006 5 0 no 0.084 0 0
1 27 GLY QA 20 no 100.0 100.0 0.017 0.017 0.000 2 0 no 0.000 0 0
1 28 LEU QB 3 no 100.0 99.8 0.470 0.471 0.001 7 2 no 0.039 0 0
1 28 LEU QD 26 no 100.0 100.0 4.551 4.552 0.001 1 0 no 0.056 0 0
1 32 VAL QG 1 no 100.0 100.0 19.709 19.711 0.002 11 3 no 0.047 0 0
1 33 TYR QB 4 no 100.0 100.0 0.946 0.946 0.000 6 1 no 0.014 0 0
1 34 VAL QG 2 no 100.0 99.9 15.666 15.675 0.009 8 1 no 0.119 0 0
1 35 ARG QB 12 no 100.0 100.0 1.234 1.234 0.000 4 1 no 0.023 0 0
1 37 LYS QB 5 no 100.0 82.6 0.018 0.022 0.004 5 0 no 0.103 0 0
1 37 LYS QG 25 no 100.0 99.8 0.642 0.644 0.001 1 0 no 0.140 0 0
1 39 ILE QG 19 no 15.0 20.4 0.002 0.007 0.006 2 0 no 0.136 0 0
1 43 ARG QB 18 no 20.0 97.1 0.027 0.027 0.001 2 0 no 0.106 0 0
2 10 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 11 LEU QD 24 no 100.0 100.0 1.771 1.771 0.000 1 0 no 0.000 0 0
2 19 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
stop_
save_
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