NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627442 |
6br0   |
30376 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6br0
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 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 1.166
_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 1 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 2 CYS QB 1 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.090 0 0
1 3 LEU QB 22 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.136 0 0
1 3 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 TRP QB 4 no 100.0 83.6 0.255 0.305 0.050 6 0 no 0.265 0 0
1 6 PHE QB 20 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.077 0 0
1 7 LYS QB 19 no 100.0 96.7 0.137 0.142 0.005 4 0 no 0.100 0 0
1 7 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 7 LYS QG 18 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.112 0 0
1 8 SER QB 32 no 85.0 94.6 0.176 0.186 0.010 2 0 no 0.136 0 0
1 9 CYS QB 17 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.119 0 0
1 10 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 11 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 16 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.172 0 0
1 13 ASN QB 29 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 14 ASP QB 15 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.112 0 0
1 15 LYS QB 14 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.137 0 0
1 17 CYS QB 13 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.108 0 0
1 18 LYS QB 12 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.350 0 0
1 19 ASN QB 28 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0
1 20 TYR QB 11 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.140 0 0
1 22 CYS QB 10 no 40.0 80.3 0.068 0.084 0.017 4 0 no 0.209 0 0
1 23 SER QB 9 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.267 0 0
1 24 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.089 0 0
1 25 ARG QB 8 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 26 ASP QB 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 27 ARG QB 7 no 100.0 93.3 0.139 0.149 0.010 4 0 no 0.136 0 0
1 27 ARG QG 26 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.181 0 0
1 28 TRP QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 CYS QB 24 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.203 0 0
1 30 LYS QB 2 no 100.0 87.7 0.178 0.203 0.025 6 0 no 0.188 0 0
1 31 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ASP QB 5 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 33 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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