NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
416544 |
2djs   |
10258 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2djs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.604
_Stereo_assign_list.Total_e_high_states 181.522
_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 7 GLY QA 57 no 100.0 100.0 1.236 1.236 0.000 9 8 no 0.000 0 0
1 8 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 PRO QD 36 no 100.0 100.0 0.883 0.883 0.000 13 6 no 0.006 0 0
1 8 PRO QG 14 no 100.0 100.0 0.875 0.875 0.000 17 8 no 0.006 0 0
1 9 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 12 PRO QB 89 no 100.0 100.0 2.194 2.194 0.000 5 0 no 0.000 0 0
1 12 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 MET QB 41 no 100.0 100.0 1.729 1.729 0.000 12 4 no 0.008 0 0
1 14 MET QG 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 HIS QB 54 no 100.0 100.0 1.281 1.281 0.000 9 1 no 0.008 0 0
1 16 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 17 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 21 MET QB 28 no 100.0 100.0 2.056 2.056 0.000 14 3 no 0.008 0 0
1 21 MET QG 18 no 100.0 100.0 1.685 1.685 0.000 16 4 no 0.015 0 0
1 22 ARG QB 30 no 100.0 100.0 1.083 1.083 0.000 14 4 no 0.051 0 0
1 22 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 22 ARG QG 45 no 100.0 100.0 2.198 2.198 0.000 11 5 no 0.003 0 0
1 23 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.001 0 0
1 24 ILE QG 24 no 100.0 100.0 2.088 2.088 0.000 14 2 no 0.000 0 0
1 26 LEU QB 8 no 100.0 100.0 2.939 2.939 0.000 18 4 no 0.000 0 0
1 26 LEU QD 1 no 100.0 100.0 21.834 21.834 0.000 44 15 no 0.004 0 0
1 27 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 TRP QB 5 no 100.0 100.0 1.563 1.563 0.000 22 9 no 0.000 0 0
1 29 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PRO QD 16 no 100.0 100.0 1.579 1.579 0.000 16 3 no 0.005 0 0
1 30 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 30 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 30 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 PRO QB 23 no 100.0 100.0 2.665 2.665 0.000 14 2 no 0.002 0 0
1 31 PRO QD 49 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.053 0 0
1 31 PRO QG 33 no 100.0 100.0 4.559 4.559 0.000 13 0 no 0.008 0 0
1 32 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QB 50 no 100.0 100.0 0.093 0.093 0.000 10 3 no 0.012 0 0
1 33 GLN QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QB 11 no 100.0 100.0 4.297 4.297 0.000 18 8 no 0.000 0 0
1 34 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 PRO QG 40 no 100.0 100.0 1.017 1.017 0.000 12 2 no 0.007 0 0
1 35 ASN QB 55 no 100.0 100.0 1.735 1.735 0.000 9 2 no 0.000 0 0
1 35 ASN QD 56 no 100.0 100.0 2.340 2.340 0.000 9 4 no 0.000 0 0
1 36 GLY QA 43 no 100.0 100.0 1.384 1.384 0.000 11 1 no 0.004 0 0
1 37 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 38 ILE QG 10 no 100.0 100.0 1.539 1.539 0.000 18 6 no 0.000 0 0
1 39 LEU QD 7 no 100.0 100.0 7.955 7.955 0.000 18 2 no 0.000 0 0
1 40 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 41 TYR QB 12 no 100.0 100.0 1.697 1.697 0.000 17 0 no 0.015 0 0
1 41 TYR QD 37 no 75.0 69.5 3.648 5.245 1.597 12 0 yes 2.522 5 16
1 42 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 42 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ILE QG 20 no 100.0 100.0 1.319 1.319 0.000 15 0 no 0.000 0 0
1 44 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 45 TYR QB 6 no 100.0 100.0 2.117 2.117 0.000 19 6 no 0.011 0 0
1 47 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 47 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 48 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.043 0 0
1 49 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QG 75 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 53 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 54 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.020 0 0
1 56 SER QB 53 no 100.0 100.0 1.147 1.147 0.000 9 0 no 0.012 0 0
1 57 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 59 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ARG QG 60 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 61 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASN QB 27 no 100.0 100.0 2.491 2.491 0.000 14 3 no 0.004 0 0
1 63 ASN QD 9 no 100.0 100.0 2.697 2.697 0.000 18 5 no 0.009 0 0
1 66 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 66 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 ILE QG 38 no 100.0 100.0 0.411 0.411 0.000 12 1 no 0.000 0 0
1 68 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 LEU QB 17 no 100.0 100.0 5.256 5.256 0.000 16 4 no 0.000 0 0
1 70 LEU QD 3 no 100.0 100.0 29.690 29.690 0.000 33 7 no 0.001 0 0
1 71 ARG QB 52 no 100.0 100.0 1.252 1.252 0.000 10 5 no 0.037 0 0
1 71 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 PRO QB 26 no 100.0 100.0 1.257 1.257 0.000 14 3 no 0.002 0 0
1 72 PRO QD 19 no 100.0 100.0 5.026 5.026 0.000 16 6 no 0.009 0 0
1 72 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 MET QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 74 MET QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 75 VAL QG 2 no 100.0 100.0 25.558 25.558 0.000 39 10 no 0.004 0 0
1 76 TYR QB 15 no 100.0 100.0 3.712 3.712 0.000 16 2 no 0.003 0 0
1 77 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 78 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.001 0 0
1 79 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 79 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 79 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.007 0 0
1 81 ARG QB 32 no 100.0 100.0 1.791 1.791 0.000 13 0 no 0.046 0 0
1 81 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 83 ARG QB 13 no 100.0 100.0 6.663 6.663 0.000 17 1 no 0.010 0 0
1 83 ARG QG 44 no 100.0 100.0 1.801 1.801 0.000 11 2 no 0.000 0 0
1 85 VAL QG 109 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.081 0 0
1 87 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 TYR QB 31 no 100.0 100.0 3.199 3.199 0.000 14 7 no 0.009 0 0
1 89 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.006 0 0
1 90 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 PHE QB 35 no 100.0 100.0 2.086 2.086 0.000 13 6 no 0.013 0 0
1 92 SER QB 25 no 100.0 100.0 0.567 0.567 0.000 14 3 no 0.004 0 0
1 93 GLY QA 90 no 100.0 99.7 0.522 0.523 0.002 5 1 no 0.104 0 0
1 94 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 94 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 CYS QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 97 PHE QB 21 no 100.0 100.0 1.962 1.962 0.000 15 2 no 0.005 0 0
1 98 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 98 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 100 LEU QB 34 no 100.0 100.0 1.245 1.245 0.000 13 4 no 0.032 0 0
1 100 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 102 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 11:13:15 PM GMT (wattos1)