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 |
|
|
513693 |
2kzy   |
17023 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_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 0.049
_Stereo_assign_list.Total_e_high_states 6.227
_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 8 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 12 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 13 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 13 PRO QG 21 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 14 MET QB 35 no 100.0 100.0 0.010 0.010 0.000 6 0 no 0.000 0 0
1 14 MET QG 45 no 15.0 80.4 0.001 0.002 0.000 4 0 no 0.082 0 0
1 15 LEU QB 22 no 100.0 100.0 0.611 0.611 0.000 9 2 no 0.007 0 0
1 15 LEU QD 2 no 60.0 92.0 0.086 0.094 0.008 25 6 no 0.194 0 0
1 16 CYS QB 4 no 60.0 100.0 0.200 0.200 0.000 23 3 no 0.000 0 0
1 17 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 19 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 GLY QA 27 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.109 0 0
1 22 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.011 0 0
1 23 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 24 GLY QA 12 no 90.0 100.0 0.255 0.255 0.000 14 3 no 0.000 0 0
1 25 ASN QB 11 no 100.0 100.0 0.015 0.015 0.000 17 9 no 0.162 0 0
1 25 ASN QD 32 no 60.0 100.0 0.238 0.238 0.000 7 5 no 0.000 0 0
1 26 PRO QB 44 no 100.0 86.7 0.118 0.136 0.018 4 0 no 0.184 0 0
1 26 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 26 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 27 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 27 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.057 0 0
1 29 ASN QD 31 no 25.0 98.4 0.057 0.058 0.001 7 4 no 0.091 0 0
1 30 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 MET QB 3 no 100.0 100.0 0.044 0.044 0.000 25 10 no 0.000 0 0
1 31 MET QG 14 no 100.0 100.0 0.011 0.011 0.000 14 4 no 0.193 0 0
1 32 CYS QB 6 no 10.0 37.7 0.006 0.015 0.009 20 8 no 0.199 0 0
1 33 SER QB 30 no 20.0 92.3 0.033 0.036 0.003 7 3 no 0.121 0 0
1 34 VAL QG 5 no 75.0 99.7 0.940 0.943 0.003 23 9 no 0.083 0 0
1 35 CYS QB 7 no 35.0 93.7 0.025 0.027 0.002 19 9 no 0.082 0 0
1 36 TYR QB 9 no 100.0 100.0 0.001 0.001 0.000 17 4 no 0.093 0 0
1 37 LYS QB 16 no 25.0 99.5 0.119 0.120 0.001 12 5 no 0.084 0 0
1 37 LYS QD 17 no 40.0 100.0 0.328 0.328 0.000 12 8 no 0.000 0 0
1 37 LYS QE 42 no 50.0 99.7 0.104 0.105 0.000 5 3 no 0.050 0 0
1 37 LYS QG 24 no 90.0 99.2 0.077 0.078 0.001 9 5 no 0.083 0 0
1 38 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 GLU QG 26 no 60.0 99.8 0.161 0.162 0.000 8 2 no 0.076 0 0
1 39 HIS QB 8 no 70.0 100.0 0.005 0.005 0.000 17 0 no 0.000 0 0
1 40 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 40 LEU QD 1 no 100.0 100.0 2.636 2.636 0.001 27 7 no 0.083 0 0
1 41 GLN QB 43 no 5.0 78.3 0.003 0.004 0.001 4 0 no 0.098 0 0
1 41 GLN QG 38 no 35.0 100.0 0.081 0.081 0.000 5 0 no 0.000 0 0
1 42 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 43 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 43 GLN QE 52 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.007 0 0
1 43 GLN QG 41 no 25.0 100.0 0.012 0.012 0.000 5 3 no 0.000 0 0
1 44 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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