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 |
|
|
441130 |
2kak   |
16025 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kak
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 0.213
_Stereo_assign_list.Total_e_high_states 26.805
_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 6 CYS QB 3 no 100.0 99.6 5.205 5.223 0.019 13 0 no 0.104 0 0
1 8 CYS QB 6 no 15.0 0.0 0.000 0.019 0.019 10 0 no 0.099 0 0
1 10 GLU QB 11 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.106 0 0
1 10 GLU QG 24 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.103 0 0
1 11 HIS QB 20 no 100.0 99.9 0.877 0.877 0.001 5 0 no 0.073 0 0
1 12 CYS QB 5 no 100.0 99.7 3.358 3.369 0.011 10 0 no 0.098 0 0
1 13 GLY QA 23 no 100.0 99.4 0.315 0.316 0.002 4 0 no 0.093 0 0
1 15 ASN QD 1 no 100.0 99.4 2.908 2.926 0.018 16 1 no 0.096 0 0
1 16 PRO QD 7 no 100.0 99.7 2.573 2.579 0.007 10 1 no 0.089 0 0
1 17 CYS QB 4 no 100.0 98.0 0.797 0.813 0.016 13 1 no 0.092 0 0
1 19 CYS QB 10 no 100.0 99.1 1.152 1.162 0.010 8 0 no 0.092 0 0
1 20 GLY QA 15 no 100.0 99.9 3.220 3.222 0.002 7 1 no 0.072 0 0
1 21 ARG QB 19 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.086 0 0
1 22 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 22 GLU QG 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 25 PRO QB 9 no 100.0 99.2 1.305 1.315 0.011 8 0 no 0.100 0 0
1 28 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 30 ASN QD 28 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.104 0 0
1 31 ARG QB 12 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.084 0 0
1 32 ARG QB 8 no 90.0 0.0 0.000 0.012 0.012 8 0 no 0.095 0 0
1 34 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASN QD 17 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0
1 35 CYS QB 2 no 100.0 94.8 0.296 0.313 0.016 14 2 no 0.101 0 0
1 36 SER QB 16 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.088 0 0
1 42 ASN QD 21 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 43 CYS QB 14 no 100.0 98.2 1.353 1.377 0.024 7 0 no 0.096 0 0
1 46 CYS QB 13 no 100.0 99.8 2.730 2.735 0.005 7 0 no 0.090 0 0
1 48 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QG 25 no 100.0 98.6 0.504 0.511 0.007 2 0 no 0.103 0 0
stop_
save_
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