NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565631 |
2ma4   |
19327 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ma4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 0.126
_Stereo_assign_list.Total_e_high_states 37.696
_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 2 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 3 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 MET QB 7 no 95.0 99.8 0.622 0.623 0.001 27 12 no 0.122 0 0
1 4 MET QG 30 no 100.0 97.9 0.221 0.225 0.005 11 4 no 0.207 0 0
1 5 LYS QB 24 no 30.0 96.5 0.082 0.085 0.003 13 0 no 0.148 0 0
1 5 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 6 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PHE QB 12 no 5.0 100.0 0.003 0.003 0.000 19 11 no 0.000 0 0
1 11 LYS QB 34 no 65.0 100.0 0.117 0.117 0.000 10 2 no 0.000 0 0
1 11 LYS QG 28 no 30.0 100.0 0.017 0.017 0.000 11 0 no 0.000 0 0
1 12 VAL QG 6 no 100.0 100.0 9.282 9.282 0.000 29 5 no 0.051 0 0
1 14 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 58 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.164 0 0
1 15 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 TYR QB 14 no 70.0 100.0 0.017 0.017 0.000 17 2 no 0.000 0 0
1 18 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 LYS QG 23 no 20.0 100.0 0.104 0.104 0.000 14 5 no 0.006 0 0
1 19 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 GLY QA 16 no 20.0 100.0 0.021 0.021 0.000 17 4 no 0.000 0 0
1 22 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 SER QB 32 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.154 0 0
1 26 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 29 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QD 22 no 75.0 99.8 1.961 1.965 0.004 16 6 no 0.204 0 0
1 34 ARG QB 31 no 85.0 100.0 0.156 0.156 0.000 10 0 no 0.000 0 0
1 34 ARG QD 21 no 100.0 0.0 0.000 0.003 0.003 16 6 no 0.204 0 0
1 34 ARG QG 27 no 100.0 99.5 0.268 0.269 0.001 12 5 no 0.162 0 0
1 35 GLU QG 33 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.106 0 0
1 36 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 LEU QB 20 no 100.0 99.3 0.174 0.176 0.001 16 6 no 0.162 0 0
1 37 LEU QD 2 no 100.0 100.0 5.312 5.313 0.001 46 10 no 0.121 0 0
1 38 ILE QG 15 no 50.0 100.0 0.074 0.074 0.000 17 4 no 0.000 0 0
1 40 LYS QB 29 no 10.0 100.0 0.001 0.001 0.000 11 1 no 0.000 0 0
1 40 LYS QD 61 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.121 0 0
1 40 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 39 no 10.0 100.0 0.018 0.018 0.000 7 0 no 0.000 0 0
1 42 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 43 no 15.0 100.0 0.020 0.020 0.000 6 0 no 0.000 0 0
1 43 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.000 0 0
1 44 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 44 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ASP QB 11 no 30.0 97.4 0.014 0.014 0.000 19 6 no 0.066 0 0
1 48 VAL QG 1 no 100.0 100.0 5.982 5.983 0.001 50 20 no 0.103 0 0
1 49 VAL QG 5 no 100.0 100.0 3.603 3.603 0.000 33 3 no 0.005 0 0
1 50 VAL QG 3 no 100.0 100.0 4.715 4.715 0.000 39 12 no 0.000 0 0
1 51 LEU QB 26 no 75.0 100.0 0.223 0.223 0.000 12 3 no 0.000 0 0
1 51 LEU QD 4 no 100.0 99.9 1.846 1.849 0.003 38 16 no 0.092 0 0
1 55 GLN QB 35 no 100.0 0.0 0.000 0.017 0.017 10 4 no 0.361 0 0
1 55 GLN QE 63 no 10.0 90.5 0.010 0.011 0.001 3 2 no 0.092 0 0
1 57 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.079 0 0
1 61 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLY QA 19 no 25.0 99.2 0.027 0.027 0.000 16 4 no 0.060 0 0
1 65 ASP QB 9 no 45.0 98.9 0.147 0.149 0.002 23 6 no 0.158 0 0
1 66 ILE QG 10 no 100.0 100.0 1.305 1.305 0.000 21 5 no 0.027 0 0
1 67 TYR QB 8 no 100.0 99.7 0.407 0.409 0.001 25 6 no 0.112 0 0
1 68 LYS QB 13 no 100.0 0.0 0.000 0.019 0.019 18 0 no 0.215 0 0
1 68 LYS QD 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0
1 69 LYS QB 17 no 100.0 99.8 0.761 0.763 0.002 17 5 no 0.138 0 0
1 69 LYS QG 40 no 0.0 0.0 0.000 0.050 0.050 6 0 no 0.378 0 0
1 70 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 70 LYS QG 18 no 95.0 99.8 0.056 0.056 0.000 16 0 no 0.043 0 0
1 71 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QD 47 no 10.0 99.5 0.005 0.005 0.000 5 0 no 0.021 0 0
1 72 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 2:28:30 PM GMT (wattos1)