NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
419640 |
2ed7   |
11096 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ed7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_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 0.021
_Stereo_assign_list.Total_e_high_states 220.372
_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 11 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 14 no 100.0 100.0 1.274 1.274 0.000 17 10 no 0.003 0 0
1 17 LEU QD 7 no 100.0 100.0 16.457 16.457 0.000 31 9 no 0.006 0 0
1 18 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 PRO QD 12 no 100.0 100.0 2.307 2.307 0.000 21 11 no 0.008 0 0
1 18 PRO QG 19 no 100.0 100.0 3.014 3.014 0.000 13 5 no 0.032 0 0
1 19 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 PRO QG 45 no 100.0 100.0 4.179 4.179 0.000 7 2 no 0.013 0 0
1 22 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 22 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 24 VAL QG 4 no 100.0 100.0 27.157 27.157 0.000 33 13 no 0.006 0 0
1 25 VAL QG 22 no 100.0 100.0 10.797 10.797 0.000 11 3 no 0.013 0 0
1 26 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.012 0 0
1 26 PRO QD 29 no 100.0 100.0 0.426 0.426 0.000 9 4 no 0.024 0 0
1 26 PRO QG 59 no 100.0 100.0 0.620 0.620 0.000 6 3 no 0.007 0 0
1 27 VAL QG 17 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.031 0 0
1 28 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 29 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 30 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 SER QB 39 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 32 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 33 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 1 no 100.0 100.0 14.982 14.982 0.000 38 11 no 0.012 0 0
1 35 ARG QG 44 no 100.0 100.0 0.896 0.896 0.000 7 0 no 0.030 0 0
1 36 LEU QB 16 no 100.0 100.0 0.739 0.739 0.000 15 6 no 0.000 0 0
1 36 LEU QD 2 no 100.0 100.0 23.024 23.024 0.000 35 14 no 0.005 0 0
1 37 SER QB 20 no 0.0 0.0 0.000 0.002 0.002 12 4 no 0.116 0 0
1 38 TRP QB 26 no 100.0 100.0 0.980 0.980 0.000 10 4 no 0.012 0 0
1 39 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 40 PRO QB 77 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.176 0 0
1 40 PRO QD 46 no 100.0 99.9 0.480 0.480 0.001 7 4 no 0.114 0 0
1 40 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 41 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 41 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PRO QG 55 no 95.0 100.0 0.128 0.128 0.000 6 0 no 0.000 0 0
1 43 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 45 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 45 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 45 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 53 VAL QG 8 no 100.0 100.0 21.805 21.805 0.000 30 10 no 0.005 0 0
1 54 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PHE QB 28 no 100.0 100.0 2.649 2.649 0.000 9 2 no 0.006 0 0
1 57 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 58 GLU QB 71 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.131 0 0
1 60 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 34 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.125 0 0
1 64 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 66 LEU QB 15 no 100.0 100.0 0.984 0.984 0.000 16 8 no 0.002 0 0
1 66 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 67 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ASN QD 70 no 100.0 100.0 0.845 0.845 0.000 4 0 no 0.025 0 0
1 70 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.008 0 0
1 71 PRO QD 37 no 100.0 100.0 0.750 0.750 0.000 8 2 no 0.008 0 0
1 73 SER QB 24 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.076 0 0
1 74 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 74 LEU QD 18 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.066 0 0
1 75 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 LEU QD 10 no 100.0 100.0 8.687 8.687 0.000 28 9 no 0.011 0 0
1 78 VAL QG 6 no 100.0 100.0 8.986 8.986 0.000 31 9 no 0.000 0 0
1 79 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 81 LEU QD 5 no 100.0 100.0 13.806 13.806 0.000 32 7 no 0.005 0 0
1 82 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 82 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 83 PRO QG 65 no 100.0 100.0 0.876 0.876 0.000 5 0 no 0.006 0 0
1 84 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 87 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 90 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 91 VAL QG 3 no 100.0 100.0 20.471 20.471 0.000 35 15 no 0.003 0 0
1 92 VAL QG 9 no 100.0 100.0 13.257 13.257 0.000 29 5 no 0.003 0 0
1 94 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 95 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 95 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 96 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 98 GLY QA 30 no 100.0 100.0 0.870 0.870 0.000 9 5 no 0.005 0 0
1 99 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 99 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 100 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 101 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 102 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 103 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 104 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 106 ILE QG 23 no 100.0 100.0 1.457 1.457 0.000 10 1 no 0.000 0 0
1 107 LYS QB 31 no 100.0 100.0 0.850 0.850 0.000 8 0 no 0.000 0 0
1 108 VAL QG 11 no 100.0 100.0 12.568 12.568 0.000 22 10 no 0.007 0 0
1 111 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 GLN QG 13 no 100.0 100.0 3.168 3.168 0.000 19 8 no 0.034 0 0
1 112 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 PRO QD 27 no 100.0 100.0 0.863 0.863 0.000 10 6 no 0.034 0 0
1 112 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QB 88 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 3:37:18 AM GMT (wattos1)