NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
470778 |
1apf   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1apf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 11.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.791
_Stereo_assign_list.Total_e_high_states 7.781
_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 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0
1 3 PRO QB 15 no 100.0 0.0 0.000 0.022 0.022 18 4 no 0.369 0 0
1 3 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 5 LEU QB 2 no 100.0 0.0 0.000 0.000 0.000 30 0 no 0.000 0 0
1 5 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 6 CYS QB 5 no 100.0 0.0 0.000 0.835 0.835 26 0 yes 1.755 6 14
1 7 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 8 SER QB 4 no 100.0 0.0 0.000 0.000 0.000 28 0 no 0.000 0 0
1 9 ASP QB 1 no 5.0 0.0 0.000 0.005 0.005 32 4 no 0.092 0 0
1 11 PRO QD 50 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.135 0 0
1 12 ARG QG 40 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.054 0 0
1 13 PRO QB 21 no 100.0 0.0 0.000 0.006 0.006 14 0 no 0.321 0 0
1 13 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 14 ARG QB 32 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.085 0 0
1 14 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 16 ASN QB 20 no 100.0 0.0 0.000 0.102 0.102 14 0 no 0.961 0 3
1 18 LEU QB 36 no 100.0 0.0 0.000 0.104 0.104 6 0 yes 1.028 1 3
1 18 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 19 SER QB 11 no 100.0 0.0 0.000 0.119 0.119 20 0 no 0.990 0 4
1 20 GLY QA 19 no 100.0 0.0 0.000 0.004 0.004 16 0 no 0.220 0 0
1 22 LEU QB 35 no 85.0 100.0 0.200 0.200 0.000 6 0 no 0.000 0 0
1 23 TRP QB 6 no 55.0 10.7 0.000 0.005 0.004 24 2 no 0.150 0 0
1 24 PHE QB 34 no 100.0 100.0 0.007 0.007 0.000 7 2 no 0.100 0 0
1 24 PHE QD 43 no 100.0 100.0 3.127 3.127 0.000 5 2 no 0.000 0 0
1 25 TYR QB 22 no 90.0 12.7 0.040 0.315 0.275 14 2 yes 0.846 0 10
1 25 TYR QD 29 no 60.0 56.8 0.437 0.771 0.333 9 2 yes 1.209 11 12
1 25 TYR QE 51 no 40.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 26 PRO QD 33 no 90.0 81.7 0.004 0.005 0.001 8 4 no 0.062 0 0
1 27 SER QB 31 no 85.0 100.0 0.007 0.007 0.000 8 0 no 0.000 0 0
1 28 GLY QA 18 no 100.0 99.9 0.067 0.067 0.000 16 0 no 0.025 0 0
1 29 CYS QB 16 no 100.0 0.0 0.000 0.007 0.007 18 12 no 0.107 0 0
1 30 PRO QD 13 no 100.0 3.4 0.000 0.000 0.000 19 10 no 0.047 0 0
1 30 PRO QG 23 no 100.0 83.1 0.002 0.002 0.000 14 4 no 0.058 0 0
1 32 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 33 TRP QB 7 no 100.0 0.0 0.000 0.176 0.176 24 12 no 0.523 0 3
1 35 ASN QB 9 no 100.0 0.0 0.000 0.001 0.001 22 0 no 0.132 0 0
1 36 CYS QB 12 no 100.0 100.0 0.004 0.004 0.000 19 0 no 0.081 0 0
1 37 LYS QB 8 no 100.0 0.0 0.000 1.500 1.500 22 0 yes 1.795 11 26
1 39 HIS QB 25 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.096 0 0
1 40 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 PRO QB 17 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.015 0 0
1 41 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 PRO QG 48 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.083 0 0
1 44 GLY QA 24 no 100.0 0.0 0.000 0.128 0.128 12 0 no 0.764 0 4
1 45 TRP QB 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 46 CYS QB 10 no 65.0 83.3 0.090 0.108 0.018 21 4 yes 1.036 1 3
1 47 CYS QB 3 no 100.0 0.0 0.000 0.103 0.103 30 4 no 0.593 0 1
1 48 LYS QB 42 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.051 0 0
1 48 LYS QD 45 no 0.0 0.0 0.000 0.027 0.027 4 0 no 0.189 0 0
1 48 LYS QG 44 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.077 0 0
1 49 LYS QB 47 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.021 0 0
stop_
save_
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