NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
458946 |
2kud   |
16732 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kud
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_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 0.053
_Stereo_assign_list.Total_e_high_states 0.073
_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 9 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLN QB 6 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.194 0 0
1 10 GLN QE 5 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.194 0 0
1 10 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 16 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.101 0 0
1 12 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 12 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 13 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 15 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 17 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASP QB 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 23 ILE QG 96 no 3.3 68.9 0.000 0.000 0.000 1 0 no 0.021 0 0
1 26 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 GLN QE 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 27 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 28 ASN QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.077 0 0
1 29 ARG QB 12 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.141 0 0
1 30 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 31 PHE QB 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 33 ILE QG 95 no 93.3 100.0 0.016 0.016 0.000 1 0 no 0.000 0 0
1 34 ARG QB 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 34 ARG QG 4 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.194 0 0
1 36 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QE 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 37 GLN QG 36 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.136 0 0
1 38 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 38 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 39 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 39 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 40 ASP QB 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 43 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 45 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 48 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 50 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 53 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASN QD 34 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.089 0 0
1 59 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 65 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 74 GLU QB 29 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
1 74 GLU QG 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 75 GLN QE 3 no 96.7 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
1 75 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 76 ARG QD 8 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 77 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 79 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 80 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 91 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 92 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 93 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 99 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 102 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASN QD 7 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 107 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 112 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ILE QG 92 no 13.3 98.1 0.004 0.004 0.000 1 0 no 0.035 0 0
1 118 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 124 ASN QD 21 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.285 0 0
1 125 GLN QB 20 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.111 0 0
1 125 GLN QG 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.166 0 0
1 131 ASN QD 19 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.178 0 0
1 132 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 137 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 2:15:32 PM GMT (wattos1)