NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
432796 |
2jte   |
15407 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jte
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 20
_Stereo_assign_list.Total_e_low_states 0.051
_Stereo_assign_list.Total_e_high_states 66.020
_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 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 6 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 7 GLU QB 20 no 100.0 99.9 1.025 1.026 0.001 10 6 no 0.121 0 0
1 7 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 TYR QB 18 no 95.0 98.7 0.296 0.300 0.004 10 0 no 0.106 0 0
1 9 CYS QB 11 no 15.0 55.6 0.000 0.001 0.000 11 0 no 0.047 0 0
1 10 ARG QB 34 no 70.0 100.0 0.016 0.016 0.000 7 0 no 0.000 0 0
1 10 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QB 59 no 100.0 100.0 0.239 0.239 0.000 3 1 no 0.000 0 0
1 12 LEU QD 3 no 100.0 100.0 4.103 4.103 0.000 16 1 no 0.027 0 0
1 13 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 14 PRO QB 55 no 100.0 100.0 0.859 0.859 0.000 4 0 no 0.044 0 0
1 14 PRO QD 10 no 100.0 100.0 3.294 3.294 0.000 13 4 no 0.017 0 0
1 15 TYR QB 28 no 100.0 100.0 1.227 1.227 0.000 8 0 no 0.027 0 0
1 17 GLY QA 14 no 100.0 58.4 0.000 0.000 0.000 11 3 no 0.050 0 0
1 19 ASN QB 33 no 100.0 0.0 0.000 0.008 0.008 7 0 no 0.151 0 0
1 20 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QB 6 no 100.0 99.9 1.335 1.336 0.001 15 3 no 0.082 0 0
1 22 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 23 LEU QB 35 no 55.0 99.8 0.490 0.491 0.001 7 1 no 0.089 0 0
1 25 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 27 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.041 0 0
1 27 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.015 0 0
1 28 GLY QA 77 no 60.0 100.0 0.163 0.163 0.000 1 0 no 0.000 0 0
1 29 GLU QB 32 no 90.0 99.8 0.063 0.063 0.000 7 0 no 0.040 0 0
1 30 ILE QG 31 no 100.0 100.0 2.983 2.984 0.000 7 0 no 0.047 0 0
1 31 ILE QG 17 no 100.0 100.0 0.900 0.900 0.000 10 0 no 0.000 0 0
1 32 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 15 no 85.0 100.0 0.210 0.210 0.000 11 5 no 0.000 0 0
1 33 LEU QD 2 no 100.0 100.0 6.075 6.075 0.000 18 7 no 0.035 0 0
1 34 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.015 0 0
1 35 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 36 LYS QB 51 no 100.0 100.0 1.681 1.681 0.000 4 0 no 0.051 0 0
1 36 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 36 LYS QE 76 no 45.0 99.5 0.176 0.176 0.001 1 0 no 0.093 0 0
1 36 LYS QG 5 no 95.0 95.9 0.120 0.125 0.005 15 2 no 0.110 0 0
1 37 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 40 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.117 0 0
1 39 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 40 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 42 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TRP QB 13 no 100.0 100.0 2.605 2.605 0.000 11 3 no 0.014 0 0
1 44 TRP QB 26 no 100.0 100.0 0.324 0.324 0.000 8 0 no 0.000 0 0
1 45 LYS QB 4 no 100.0 100.0 0.809 0.809 0.000 16 5 no 0.028 0 0
1 45 LYS QG 25 no 100.0 100.0 0.698 0.698 0.000 8 0 no 0.000 0 0
1 46 GLY QA 7 no 100.0 100.0 2.008 2.008 0.000 14 2 no 0.015 0 0
1 47 GLU QB 39 no 90.0 100.0 0.201 0.201 0.000 6 0 no 0.015 0 0
1 47 GLU QG 23 no 100.0 100.0 1.827 1.828 0.000 9 1 no 0.066 0 0
1 48 LEU QB 9 no 100.0 100.0 0.406 0.406 0.000 13 4 no 0.000 0 0
1 48 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 49 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ASN QD 44 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.121 0 0
1 51 LYS QB 45 no 100.0 100.0 1.871 1.871 0.000 5 0 no 0.037 0 0
1 51 LYS QD 63 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.134 0 0
1 51 LYS QG 49 no 100.0 96.4 0.083 0.086 0.003 4 0 no 0.095 0 0
1 52 GLU QB 22 no 100.0 99.9 2.518 2.521 0.003 9 1 no 0.102 0 0
1 52 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 53 GLY QA 12 no 100.0 99.9 2.067 2.070 0.003 11 3 no 0.152 0 0
1 54 VAL QG 1 no 100.0 100.0 14.114 14.114 0.000 23 6 no 0.026 0 0
1 55 PHE QB 24 no 100.0 99.9 2.727 2.730 0.003 8 0 no 0.100 0 0
1 56 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 58 ASN QB 36 no 100.0 90.3 0.000 0.000 0.000 7 2 no 0.014 0 0
1 58 ASN QD 58 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.155 0 0
1 59 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 61 VAL QG 8 no 100.0 100.0 8.456 8.456 0.000 13 0 no 0.005 0 0
1 62 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 GLN QG 16 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.184 0 0
1 63 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 SER QB 60 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.134 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 22, 2024 12:32:59 PM GMT (wattos1)