NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
446097 |
2kl5   |
16384 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kl5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_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 0.049
_Stereo_assign_list.Total_e_high_states 56.649
_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 10 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 11 ILE QG 23 no 100.0 100.0 1.225 1.225 0.000 18 0 no 0.080 0 0
1 12 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 13 ILE QG 6 no 100.0 100.0 0.221 0.221 0.000 29 8 no 0.029 0 0
1 14 LEU QB 27 no 100.0 100.0 0.091 0.091 0.000 17 4 no 0.000 0 0
1 14 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.034 0 0
1 15 ILE QG 12 no 100.0 99.5 0.297 0.299 0.001 23 4 no 0.088 0 0
1 16 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 11 no 80.0 99.9 0.387 0.387 0.000 23 4 no 0.060 0 0
1 19 GLU QG 8 no 100.0 99.5 0.672 0.675 0.003 26 8 no 0.110 0 0
1 20 PHE QB 20 no 100.0 99.9 0.186 0.187 0.000 21 10 no 0.042 0 0
1 21 GLU QB 52 no 100.0 100.0 1.043 1.043 0.000 11 4 no 0.057 0 0
1 21 GLU QG 46 no 90.0 99.9 0.171 0.171 0.000 12 4 no 0.053 0 0
1 22 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 22 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 34 14 no 0.000 0 0
1 23 VAL QG 2 no 100.0 100.0 17.291 17.292 0.001 43 9 no 0.070 0 0
1 24 HIS QB 48 no 100.0 0.0 0.000 0.003 0.003 12 6 no 0.111 0 0
1 25 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 ASN QD 10 no 95.0 99.6 0.486 0.487 0.002 24 8 no 0.100 0 0
1 26 PHE QB 49 no 40.0 99.6 0.011 0.011 0.000 11 0 no 0.031 0 0
1 27 LYS QB 13 no 55.0 99.0 0.378 0.382 0.004 23 6 no 0.170 0 0
1 27 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 27 LYS QE 47 no 0.0 0.0 0.000 0.004 0.004 12 6 no 0.124 0 0
1 27 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 30 PHE QB 14 no 35.0 99.6 0.013 0.013 0.000 23 9 no 0.028 0 0
1 31 ASN QB 63 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.096 0 0
1 32 GLU QB 37 no 100.0 100.0 1.904 1.905 0.001 13 1 no 0.060 0 0
1 32 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 51 no 100.0 100.0 0.547 0.547 0.000 11 4 no 0.000 0 0
1 33 GLU QG 42 no 100.0 88.9 0.034 0.038 0.004 12 2 no 0.252 0 0
1 35 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LYS QB 17 no 100.0 100.0 0.045 0.045 0.000 22 5 no 0.008 0 0
1 36 LYS QD 18 no 100.0 99.8 0.523 0.524 0.001 22 7 no 0.051 0 0
1 36 LYS QG 21 no 100.0 100.0 1.611 1.611 0.000 20 1 no 0.000 0 0
1 38 ARG QB 26 no 100.0 100.0 0.287 0.287 0.000 17 4 no 0.018 0 0
1 38 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 38 ARG QG 39 no 100.0 100.0 1.125 1.125 0.000 13 2 no 0.000 0 0
1 39 TYR QB 16 no 100.0 100.0 0.233 0.233 0.000 22 4 no 0.018 0 0
1 40 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ILE QG 41 no 100.0 100.0 0.612 0.612 0.000 12 0 no 0.024 0 0
1 43 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.035 0 0
1 44 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 45 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QD 62 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.099 0 0
1 45 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 46 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 TYR QB 38 no 95.0 100.0 0.299 0.299 0.000 13 2 no 0.000 0 0
1 49 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 9 no 100.0 0.0 0.000 0.001 0.001 24 2 no 0.149 0 0
1 51 GLY QA 25 no 20.0 100.0 0.012 0.012 0.000 17 1 no 0.000 0 0
1 52 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.027 0 0
1 53 TRP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 58 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.007 0 0
1 59 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QB 54 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.097 0 0
1 60 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 28 12 no 0.126 0 0
1 61 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 61 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 61 LYS QE 35 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.111 0 0
1 61 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 62 GLY QA 59 no 35.0 100.0 0.009 0.009 0.000 9 0 no 0.000 0 0
1 63 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 76 LYS QD 83 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.333 0 0
1 76 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 77 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 80 LEU QD 5 no 0.0 0.0 0.000 0.000 0.000 30 12 no 0.053 0 0
1 81 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 GLU QB 40 no 100.0 100.0 0.004 0.004 0.000 12 0 no 0.000 0 0
1 82 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 83 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ILE QG 19 no 100.0 100.0 0.970 0.970 0.000 21 6 no 0.023 0 0
1 85 TYR QB 43 no 100.0 100.0 0.078 0.078 0.000 12 3 no 0.000 0 0
1 86 GLU QB 31 no 100.0 100.0 0.530 0.530 0.000 15 3 no 0.019 0 0
1 86 GLU QG 30 no 100.0 99.9 0.719 0.720 0.000 15 2 no 0.080 0 0
1 87 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 CYS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 92 CYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 94 TYR QB 32 no 30.0 100.0 0.060 0.060 0.000 15 4 no 0.000 0 0
1 95 PHE QB 28 no 100.0 100.0 0.534 0.534 0.000 17 6 no 0.021 0 0
1 96 VAL QG 1 no 100.0 100.0 22.157 22.159 0.003 60 15 no 0.149 0 0
1 97 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 97 LEU QD 3 no 100.0 0.0 0.000 0.009 0.009 38 14 no 0.151 0 0
1 98 LYS QB 15 no 100.0 100.0 0.545 0.546 0.000 23 11 no 0.014 0 0
1 98 LYS QD 34 no 75.0 100.0 0.089 0.089 0.000 14 5 no 0.000 0 0
1 98 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 98 LYS QG 58 no 95.0 100.0 0.648 0.648 0.000 9 0 no 0.000 0 0
1 99 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 99 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ILE QG 24 no 100.0 100.0 0.554 0.554 0.000 18 8 no 0.057 0 0
1 103 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.034 0 0
1 103 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
stop_
save_
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