NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434930 |
2jy7   |
15591 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jy7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 30
_Stereo_assign_list.Total_e_low_states 0.174
_Stereo_assign_list.Total_e_high_states 32.168
_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 3 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 3 PRO QD 58 no 6.7 92.8 0.016 0.017 0.001 5 3 no 0.080 0 0
1 3 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 69 no 23.3 100.0 0.022 0.022 0.000 3 3 no 0.000 0 0
1 4 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QG 71 no 3.3 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASP QB 42 no 23.3 99.5 0.173 0.174 0.001 8 2 no 0.105 0 0
1 8 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 8 PRO QD 55 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.163 0 0
1 8 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 ARG QB 15 no 100.0 99.8 2.376 2.381 0.005 12 3 no 0.163 0 0
1 9 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 9 ARG QG 48 no 10.0 100.0 0.012 0.012 0.000 7 3 no 0.000 0 0
1 10 LEU QB 41 no 20.0 100.0 0.010 0.010 0.000 8 2 no 0.000 0 0
1 10 LEU QD 6 no 100.0 99.5 1.519 1.527 0.007 17 3 no 0.120 0 0
1 11 ILE QG 29 no 10.0 100.0 0.015 0.016 0.000 9 0 no 0.012 0 0
1 12 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 SER QB 25 no 6.7 98.7 0.002 0.002 0.000 10 2 no 0.027 0 0
1 14 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 14 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 15 SER QB 57 no 16.7 99.2 0.004 0.004 0.000 5 0 no 0.025 0 0
1 16 GLN QB 20 no 43.3 99.7 0.079 0.079 0.000 11 2 no 0.070 0 0
1 16 GLN QE 35 no 86.7 99.8 1.234 1.236 0.003 9 6 no 0.107 0 0
1 16 GLN QG 34 no 100.0 100.0 0.004 0.004 0.000 9 4 no 0.138 0 0
1 17 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 18 LEU QD 46 no 60.0 100.0 1.951 1.951 0.000 7 0 no 0.028 0 0
1 19 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 20 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 21 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 22 PHE QB 8 no 6.7 100.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 23 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.051 0 0
1 24 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 25 GLU QB 36 no 10.0 71.0 0.001 0.001 0.000 8 0 no 0.053 0 0
1 25 GLU QG 45 no 53.3 100.0 0.108 0.108 0.000 7 0 no 0.022 0 0
1 26 GLY QA 44 no 100.0 0.0 0.000 0.006 0.006 7 0 no 0.233 0 0
1 27 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 29 LEU QB 5 no 100.0 100.0 0.020 0.020 0.000 22 3 no 0.267 0 0
1 29 LEU QD 3 no 100.0 99.9 3.979 3.982 0.003 28 4 no 0.102 0 0
1 31 ARG QB 53 no 100.0 0.0 0.000 0.002 0.002 6 1 no 0.093 0 0
1 31 ARG QD 40 no 66.7 100.0 1.019 1.019 0.000 8 2 no 0.075 0 0
1 31 ARG QG 47 no 40.0 99.9 1.107 1.108 0.001 7 1 no 0.056 0 0
1 32 LEU QB 12 no 26.7 99.9 0.132 0.132 0.000 14 4 no 0.039 0 0
1 32 LEU QD 2 no 100.0 99.0 2.283 2.307 0.024 36 8 no 0.217 0 0
1 33 LEU QB 9 no 96.7 99.4 0.496 0.500 0.003 16 4 no 0.160 0 0
1 33 LEU QD 1 no 100.0 99.9 1.554 1.555 0.001 36 7 no 0.127 0 0
1 34 GLN QB 21 no 100.0 95.0 0.441 0.464 0.023 11 4 no 0.244 0 0
1 34 GLN QE 11 no 90.0 100.0 1.062 1.062 0.000 15 8 no 0.033 0 0
1 34 GLN QG 13 no 70.0 100.0 0.485 0.485 0.000 14 5 no 0.015 0 0
1 36 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 36 LYS QD 26 no 53.3 99.9 0.236 0.236 0.000 10 4 no 0.054 0 0
1 36 LYS QE 27 no 23.3 99.9 0.034 0.034 0.000 10 8 no 0.026 0 0
1 36 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 37 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 37 ASN QD 56 no 30.0 99.9 0.191 0.191 0.000 6 4 no 0.054 0 0
1 38 TYR QB 30 no 3.3 100.0 0.002 0.002 0.000 9 1 no 0.000 0 0
1 39 ASP QB 10 no 43.3 99.8 0.231 0.232 0.000 15 2 no 0.069 0 0
1 40 ILE QG 17 no 100.0 99.9 1.131 1.132 0.001 11 0 no 0.112 0 0
1 41 GLY QA 16 no 100.0 86.0 0.503 0.585 0.082 11 0 no 0.276 0 0
1 44 LEU QB 14 no 90.0 99.7 0.334 0.335 0.001 13 3 no 0.178 0 0
1 44 LEU QD 4 no 100.0 100.0 4.965 4.966 0.001 25 8 no 0.079 0 0
1 45 ASP QB 19 no 56.7 99.9 0.186 0.186 0.000 11 1 no 0.041 0 0
1 47 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 48 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 GLN QE 22 no 96.7 99.9 2.449 2.451 0.002 11 6 no 0.089 0 0
1 48 GLN QG 62 no 93.3 100.0 1.454 1.455 0.000 4 1 no 0.090 0 0
1 49 TYR QB 7 no 50.0 98.3 0.165 0.168 0.003 16 2 no 0.173 0 0
1 50 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 LYS QD 73 no 16.7 99.8 0.012 0.012 0.000 2 1 no 0.018 0 0
1 51 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 52 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 10:16:25 AM GMT (wattos1)