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 |
|
|
599298 |
2n2v   |
25613 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 30
_Stereo_assign_list.Total_e_low_states 0.346
_Stereo_assign_list.Total_e_high_states 61.992
_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 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.097 0 0
1 5 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 7 CYS QB 10 no 100.0 99.5 1.747 1.756 0.009 9 0 no 0.211 0 0
1 9 SER QB 35 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.182 0 0
1 10 ILE QG 34 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.120 0 0
1 12 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 13 LEU QD 7 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.155 0 0
1 14 TYR QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 15 GLN QB 12 no 100.0 92.6 0.418 0.452 0.034 8 1 no 0.400 0 0
1 15 GLN QG 31 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.358 0 0
1 16 LEU QB 5 no 100.0 100.0 1.108 1.108 0.000 18 8 no 0.004 0 0
1 16 LEU QD 2 no 100.0 99.7 14.354 14.394 0.041 33 9 no 0.400 0 0
1 17 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.082 0 0
1 17 GLU QG 22 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.089 0 0
1 18 ASN QB 8 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.145 0 0
1 18 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 19 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 CYS QB 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 21 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 21 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 ASN QD 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
2 4 GLN QB 19 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.312 0 0
2 4 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
2 5 HIS QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
2 6 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 6 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.101 0 0
2 7 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 GLY QA 39 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.135 0 0
2 10 HIS QB 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.123 0 0
2 11 LEU QB 9 no 100.0 100.0 1.225 1.226 0.000 10 2 no 0.070 0 0
2 11 LEU QD 4 no 100.0 0.0 0.000 0.016 0.016 20 10 no 0.438 0 0
2 12 VAL QG 17 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.250 0 0
2 13 GLU QB 15 no 100.0 100.0 1.968 1.968 0.001 7 0 no 0.086 0 0
2 15 LEU QB 6 no 100.0 99.7 2.818 2.825 0.007 17 3 no 0.301 0 0
2 15 LEU QD 1 no 100.0 99.6 37.314 37.472 0.158 49 13 no 0.453 0 0
2 17 LEU QB 13 no 100.0 100.0 0.694 0.694 0.000 8 2 no 0.025 0 0
2 17 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 18 VAL QG 3 no 93.3 0.0 0.000 0.022 0.022 24 8 no 0.222 0 0
2 19 CYS QB 11 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.175 0 0
2 21 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
2 23 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
2 24 PHE QB 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
2 28 PRO QD 16 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.124 0 0
stop_
save_
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