NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
501977 |
2kz2   |
16994 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kz2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.537
_Stereo_assign_list.Total_e_high_states 1.636
_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 12 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QB 68 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.131 0 0
1 16 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.029 0 0
1 18 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 LEU QB 45 no 0.0 0.0 0.000 0.143 0.143 6 0 no 0.451 0 0
1 21 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 22 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 27 SER QB 44 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.214 0 0
1 30 GLU QB 64 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.097 0 0
1 31 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ARG QB 81 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.224 0 0
1 32 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLU QB 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 35 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 36 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 9 no 65.0 100.0 0.161 0.161 0.000 13 2 no 0.000 0 0
1 38 GLU QB 11 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 39 ASP QB 41 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.267 0 0
1 40 LYS QG 63 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.544 0 1
1 41 ASP QB 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.079 0 0
1 43 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 44 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 46 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 SER QB 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 50 GLU QB 24 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.111 0 0
1 50 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 51 LEU QD 3 no 100.0 0.0 0.000 0.002 0.002 32 12 no 0.103 0 0
1 52 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 55 MET QG 26 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.140 0 0
1 57 ASN QB 38 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.188 0 0
1 57 ASN QD 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 58 LEU QB 37 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.238 0 0
1 58 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLU QB 29 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.024 0 0
1 60 GLU QG 17 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.079 0 0
1 61 LYS QB 23 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.076 0 0
1 61 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 62 LEU QD 2 no 90.0 99.3 0.787 0.792 0.005 32 6 no 0.234 0 0
1 64 ASP QB 57 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.134 0 0
1 65 GLU QB 56 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.216 0 0
1 65 GLU QG 55 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.140 0 0
1 66 GLU QB 8 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.061 0 0
1 66 GLU QG 35 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.146 0 0
1 67 VAL QG 1 no 90.0 97.0 0.082 0.084 0.003 36 8 no 0.101 0 0
1 68 ASP QB 34 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.149 0 0
1 70 MET QB 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 MET QG 28 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.223 0 0
1 71 ILE QG 21 no 100.0 0.0 0.000 0.055 0.055 10 6 no 0.282 0 0
1 72 ARG QG 33 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.379 0 0
1 73 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QG 53 no 95.0 0.0 0.000 0.022 0.022 4 0 no 0.232 0 0
1 75 ASP QB 10 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 76 ILE QG 14 no 100.0 0.0 0.000 0.021 0.021 10 4 no 0.260 0 0
1 77 ASP QB 32 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.120 0 0
1 78 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 80 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 83 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 84 TYR QB 51 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.256 0 0
1 85 GLU QB 50 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.072 0 0
1 85 GLU QG 49 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.308 0 0
1 86 GLU QB 7 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.070 0 0
1 86 GLU QG 6 no 100.0 0.0 0.000 0.057 0.057 18 4 no 0.332 0 0
1 87 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 88 VAL QG 4 no 95.0 97.2 0.070 0.072 0.002 26 0 no 0.173 0 0
1 89 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 90 MET QG 22 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.169 0 0
1 91 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QB 71 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.122 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 3:35:46 PM GMT (wattos1)