NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447496 |
2kq8   |
16592 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kq8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.5
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 8.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 17.072
_Stereo_assign_list.Total_e_high_states 52.259
_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 14 VAL QG 34 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.144 0 0
1 15 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QD 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 16 SER QB 45 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
1 21 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 TYR QD 19 no 70.0 46.2 4.214 9.130 4.915 9 0 yes 4.099 30 33
1 23 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 23 ARG QG 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.119 0 0
1 24 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.099 0 0
1 26 GLY QA 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 29 PRO QB 48 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.144 0 0
1 34 VAL QG 6 no 0.0 0.0 0.000 0.001 0.001 16 16 no 0.102 0 0
1 37 ILE QG 28 no 100.0 99.6 0.403 0.405 0.001 7 0 no 0.138 0 0
1 38 SER QB 33 no 0.0 0.0 0.000 0.006 0.006 6 4 no 0.140 0 0
1 39 GLU QB 15 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.158 0 0
1 39 GLU QG 11 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.111 0 0
1 40 ASN QB 25 no 100.0 0.0 0.000 0.088 0.088 8 4 no 0.116 0 0
1 41 SER QB 24 no 100.0 0.0 0.000 0.088 0.088 8 4 yes 1.155 1 1
1 43 TRP QB 23 no 45.0 87.3 0.225 0.258 0.033 8 4 no 0.010 0 0
1 44 SER QB 2 no 100.0 0.0 0.000 0.002 0.002 24 12 no 0.177 0 0
1 45 LYS QB 4 no 100.0 0.0 0.000 1.948 1.948 16 10 yes 2.751 9 10
1 45 LYS QD 30 no 100.0 0.0 0.000 0.057 0.057 6 0 no 0.342 0 0
1 45 LYS QE 13 no 95.0 0.0 0.000 1.244 1.244 12 6 no 0.140 0 0
1 45 LYS QG 22 no 5.0 0.0 0.000 1.211 1.211 8 4 no 0.097 0 0
1 46 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.053 0 0
1 47 ASN QB 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 47 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 TYR QB 1 no 100.0 0.0 0.000 0.001 0.001 26 20 no 0.073 0 0
1 48 TYR QD 3 no 15.0 28.3 0.009 0.033 0.023 16 4 no 0.188 0 0
1 48 TYR QE 21 no 0.0 0.0 0.000 0.006 0.006 8 4 no 0.139 0 0
1 49 ASN QB 32 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.087 0 0
1 51 GLN QB 14 no 0.0 0.0 0.000 0.005 0.005 12 8 no 0.158 0 0
1 51 GLN QE 26 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.087 0 0
1 51 GLN QG 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.046 0 0
1 53 GLY QA 5 no 0.0 0.0 0.000 0.000 0.000 16 12 no 0.054 0 0
1 54 TYR QB 16 no 100.0 99.9 0.765 0.766 0.001 10 3 no 0.072 0 0
1 54 TYR QD 10 no 70.0 81.0 4.471 5.519 1.047 12 3 yes 2.330 3 12
1 54 TYR QE 12 no 70.0 71.1 15.522 21.831 6.309 12 6 yes 3.081 27 35
1 55 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.012 0 0
1 56 GLY QA 9 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.114 0 0
1 58 ARG QB 40 no 0.0 0.0 0.000 0.014 0.014 4 0 no 0.178 0 0
1 58 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 58 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TYR QB 27 no 95.0 96.7 0.743 0.768 0.026 7 0 no 0.224 0 0
1 59 TYR QD 20 yes 100.0 99.7 1.951 1.956 0.006 8 0 no 0.164 0 0
1 59 TYR QE 35 yes 100.0 99.9 6.526 6.532 0.006 5 0 no 0.319 0 0
1 60 LEU QB 49 no 85.0 99.7 0.357 0.358 0.001 3 0 no 0.078 0 0
1 60 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 61 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 LYS QD 51 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.136 0 0
1 62 LYS QE 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 63 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 6:41:27 PM GMT (wattos1)