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 |
|
|
417409 |
2dn7   |
10263 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dn7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_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 0.015
_Stereo_assign_list.Total_e_high_states 338.762
_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 43 no 100.0 100.0 2.710 2.710 0.000 14 8 no 0.010 0 0
1 8 PRO QB 16 no 100.0 100.0 4.612 4.612 0.000 23 13 no 0.009 0 0
1 8 PRO QD 34 no 100.0 100.0 2.085 2.085 0.000 17 7 no 0.005 0 0
1 8 PRO QG 12 no 100.0 100.0 2.801 2.801 0.000 25 8 no 0.005 0 0
1 9 GLY QA 49 no 100.0 100.0 2.782 2.782 0.000 13 7 no 0.004 0 0
1 11 PRO QB 28 no 100.0 100.0 7.972 7.972 0.000 20 4 no 0.018 0 0
1 11 PRO QD 47 no 100.0 100.0 5.123 5.123 0.000 13 5 no 0.000 0 0
1 11 PRO QG 48 no 100.0 100.0 2.741 2.741 0.000 13 7 no 0.001 0 0
1 13 MET QB 24 no 100.0 100.0 2.587 2.587 0.000 21 5 no 0.010 0 0
1 13 MET QG 11 no 100.0 100.0 4.665 4.665 0.000 25 7 no 0.009 0 0
1 14 MET QB 80 no 100.0 100.0 2.334 2.334 0.000 7 1 no 0.000 0 0
1 14 MET QG 45 no 100.0 100.0 1.486 1.486 0.000 13 1 no 0.009 0 0
1 15 ILE QG 29 no 100.0 100.0 2.212 2.212 0.000 20 6 no 0.005 0 0
1 16 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 20 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 20 MET QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASN QB 42 no 100.0 100.0 1.672 1.672 0.000 14 5 no 0.017 0 0
1 21 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 24 LEU QB 19 no 100.0 100.0 4.428 4.428 0.000 22 6 no 0.008 0 0
1 24 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 25 LEU QB 30 no 100.0 100.0 1.442 1.442 0.000 20 8 no 0.000 0 0
1 25 LEU QD 3 no 100.0 100.0 9.878 9.878 0.000 38 12 no 0.019 0 0
1 26 GLN QB 81 no 100.0 100.0 1.275 1.275 0.000 7 2 no 0.009 0 0
1 26 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 TRP QB 13 no 100.0 100.0 3.469 3.469 0.000 25 12 no 0.010 0 0
1 28 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 29 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 29 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 30 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 30 PRO QD 36 no 100.0 100.0 3.466 3.467 0.000 16 8 no 0.018 0 0
1 30 PRO QG 26 no 100.0 100.0 5.680 5.680 0.000 21 9 no 0.004 0 0
1 31 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 32 GLU QB 62 no 100.0 100.0 1.777 1.777 0.000 10 1 no 0.025 0 0
1 32 GLU QG 73 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.061 0 0
1 33 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 33 LEU QD 4 no 100.0 100.0 30.014 30.014 0.000 38 15 no 0.006 0 0
1 34 PRO QB 95 no 100.0 100.0 0.798 0.798 0.000 5 3 no 0.000 0 0
1 34 PRO QD 22 no 100.0 100.0 0.811 0.811 0.000 22 10 no 0.018 0 0
1 34 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 35 GLY QA 67 no 100.0 100.0 1.419 1.419 0.000 9 2 no 0.001 0 0
1 36 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 36 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 LEU QD 1 no 100.0 100.0 14.612 14.612 0.000 42 19 no 0.001 0 0
1 38 LEU QB 46 no 100.0 100.0 1.598 1.598 0.000 13 4 no 0.002 0 0
1 38 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 39 GLY QA 58 no 100.0 100.0 5.041 5.041 0.000 11 4 no 0.023 0 0
1 40 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 TYR QD 41 no 100.0 100.0 93.829 93.829 0.000 14 5 no 0.010 0 0
1 41 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 41 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 LEU QB 8 no 100.0 100.0 2.227 2.227 0.000 26 3 no 0.012 0 0
1 42 LEU QD 2 no 100.0 100.0 28.833 28.833 0.000 41 11 no 0.015 0 0
1 43 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.084 0 0
1 44 TYR QB 27 no 100.0 100.0 5.975 5.975 0.000 20 4 no 0.014 0 0
1 45 CYS QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ARG QB 17 no 100.0 100.0 2.194 2.195 0.001 22 2 no 0.078 0 0
1 46 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 46 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 48 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 51 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 51 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 52 PRO QB 57 no 100.0 100.0 1.542 1.543 0.000 11 2 no 0.084 0 0
1 52 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.021 0 0
1 52 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 53 ASN QD 44 no 100.0 100.0 1.673 1.673 0.000 13 0 no 0.008 0 0
1 55 ILE QG 56 no 100.0 100.0 0.911 0.911 0.000 11 0 no 0.003 0 0
1 56 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 PHE QB 35 no 100.0 100.0 4.505 4.505 0.000 16 6 no 0.010 0 0
1 58 GLY QA 66 no 100.0 100.0 0.275 0.275 0.000 9 0 no 0.000 0 0
1 59 LYS QB 39 no 100.0 100.0 1.142 1.142 0.000 14 3 no 0.000 0 0
1 59 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 60 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASP QB 25 no 100.0 100.0 2.784 2.784 0.000 21 6 no 0.010 0 0
1 62 GLN QB 90 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.159 0 0
1 62 GLN QE 63 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.159 0 0
1 63 HIS QB 51 no 100.0 100.0 1.148 1.148 0.000 12 1 no 0.007 0 0
1 64 PHE QB 20 no 100.0 100.0 4.296 4.296 0.000 22 7 no 0.019 0 0
1 66 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.007 0 0
1 68 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 33 no 100.0 100.0 4.621 4.621 0.000 18 7 no 0.004 0 0
1 69 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.000 0 0
1 70 HIS QB 61 no 100.0 100.0 1.530 1.530 0.000 10 0 no 0.000 0 0
1 72 GLY QA 15 no 100.0 99.9 0.898 0.899 0.001 23 6 no 0.065 0 0
1 75 TYR QB 10 no 100.0 100.0 4.444 4.444 0.000 25 4 no 0.013 0 0
1 76 ILE QG 23 no 100.0 99.9 1.765 1.767 0.002 21 0 no 0.095 0 0
1 77 PHE QB 31 no 100.0 100.0 3.505 3.505 0.000 19 5 no 0.015 0 0
1 79 LEU QB 32 no 100.0 100.0 2.859 2.859 0.000 19 10 no 0.010 0 0
1 79 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 82 LYS QB 7 no 100.0 100.0 3.166 3.167 0.000 29 8 no 0.098 0 0
1 82 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.014 0 0
1 82 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 83 ASN QB 18 no 100.0 100.0 2.858 2.858 0.000 22 6 no 0.024 0 0
1 83 ASN QD 6 no 100.0 100.0 3.369 3.369 0.000 35 21 no 0.010 0 0
1 86 GLY QA 38 no 100.0 100.0 0.607 0.607 0.000 14 2 no 0.019 0 0
1 87 LEU QB 50 no 100.0 100.0 1.907 1.908 0.001 13 8 no 0.067 0 0
1 87 LEU QD 5 no 100.0 100.0 17.637 17.637 0.000 35 14 no 0.042 0 0
1 88 GLY QA 93 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.067 0 0
1 89 GLU QB 82 no 100.0 100.0 1.346 1.346 0.000 7 3 no 0.003 0 0
1 89 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 90 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QG 70 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.143 0 0
1 91 PHE QB 21 no 100.0 100.0 4.505 4.505 0.000 22 9 no 0.010 0 0
1 92 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 93 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 93 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 94 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 95 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.012 0 0
1 96 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 ARG QG 37 no 100.0 100.0 0.906 0.906 0.000 14 2 no 0.013 0 0
1 99 GLU QG 52 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.114 0 0
1 100 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 101 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 GLY QA 110 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
stop_
save_
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