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 |
|
|
442918 |
2kdn   |
16118 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kdn
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 4
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.121
_Stereo_assign_list.Total_e_high_states 205.527
_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 12 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 15 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QD 10 no 100.0 100.0 0.656 0.656 0.000 16 0 no 0.014 0 0
1 17 LEU QB 75 no 100.0 67.6 1.928 2.852 0.924 6 2 no 0.003 0 0
1 17 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 TYR QD 42 no 65.0 47.2 3.604 7.640 4.036 9 1 yes 2.739 29 41
1 18 TYR QE 69 no 65.0 10.1 0.220 2.168 1.948 6 1 yes 2.056 17 20
1 19 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PHE QD 90 no 70.0 78.9 0.314 0.398 0.084 4 0 yes 1.296 1 1
1 19 PHE QE 121 no 65.0 63.1 0.215 0.341 0.126 1 0 yes 1.588 1 1
1 20 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 20 GLN QE 18 no 100.0 100.0 1.209 1.209 0.000 13 2 no 0.017 0 0
1 24 CYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 28 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 31 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LEU QB 61 no 85.0 100.0 0.324 0.324 0.000 7 1 no 0.000 0 0
1 33 LEU QD 5 no 100.0 100.0 7.212 7.212 0.000 19 3 no 0.007 0 0
1 35 SER QB 34 no 100.0 100.0 1.025 1.025 0.000 10 0 no 0.004 0 0
1 37 LEU QB 27 no 100.0 100.0 0.568 0.568 0.000 12 7 no 0.004 0 0
1 37 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 PRO QD 58 no 100.0 100.0 0.657 0.657 0.000 8 4 no 0.000 0 0
1 39 PRO QG 68 no 100.0 100.0 0.777 0.777 0.000 6 1 no 0.005 0 0
1 41 PHE QB 40 no 100.0 100.0 0.147 0.147 0.000 10 5 no 0.000 0 0
1 41 PHE QD 48 no 100.0 100.0 6.557 6.557 0.000 9 3 no 0.000 0 0
1 41 PHE QE 32 no 100.0 100.0 20.853 20.853 0.000 11 5 no 0.001 0 0
1 42 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 43 GLU QB 16 no 85.0 100.0 0.268 0.268 0.000 14 6 no 0.004 0 0
1 43 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 44 LEU QB 20 no 80.0 100.0 0.269 0.269 0.000 13 3 no 0.005 0 0
1 44 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0
1 45 VAL QG 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 46 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 54 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PHE QB 47 no 95.0 100.0 0.761 0.761 0.000 9 3 no 0.003 0 0
1 55 PHE QD 35 no 100.0 100.0 26.978 26.978 0.000 10 1 no 0.004 0 0
1 56 ASP QB 25 no 60.0 100.0 0.050 0.050 0.000 12 2 no 0.012 0 0
1 58 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 60 VAL QG 1 no 100.0 100.0 11.424 11.424 0.000 51 23 no 0.004 0 0
1 61 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASN QB 49 no 80.0 100.0 0.696 0.696 0.000 9 4 no 0.009 0 0
1 62 ASN QD 2 no 100.0 100.0 0.726 0.726 0.000 23 9 no 0.019 0 0
1 63 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 63 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 64 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QB 14 no 80.0 100.0 0.708 0.708 0.000 15 4 no 0.015 0 0
1 65 GLU QG 12 no 100.0 99.9 1.311 1.312 0.001 15 3 no 0.069 0 0
1 66 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 69 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 LEU QB 46 no 100.0 100.0 0.773 0.773 0.000 9 3 no 0.008 0 0
1 70 LEU QD 3 no 100.0 100.0 1.603 1.603 0.000 23 10 no 0.012 0 0
1 71 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 ARG QB 72 no 100.0 100.0 0.116 0.116 0.000 6 2 no 0.000 0 0
1 74 ARG QD 13 no 100.0 100.0 0.723 0.723 0.000 15 4 no 0.010 0 0
1 74 ARG QG 22 no 100.0 100.0 0.572 0.572 0.000 13 4 no 0.007 0 0
1 75 LEU QB 7 no 100.0 100.0 2.418 2.418 0.000 17 4 no 0.000 0 0
1 75 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 76 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 77 ASN QB 19 no 100.0 100.0 2.648 2.648 0.000 13 3 no 0.007 0 0
1 77 ASN QD 36 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
1 80 LEU QB 56 no 100.0 100.0 0.805 0.805 0.000 8 2 no 0.004 0 0
1 80 LEU QD 98 no 100.0 100.0 0.785 0.785 0.000 4 2 no 0.000 0 0
1 81 LYS QB 24 no 100.0 100.0 0.391 0.391 0.000 12 2 no 0.000 0 0
1 81 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 81 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 83 GLU QB 78 no 45.0 100.0 0.018 0.018 0.000 5 1 no 0.007 0 0
1 83 GLU QG 43 no 100.0 99.9 0.854 0.855 0.001 9 2 no 0.069 0 0
1 84 LEU QB 38 no 100.0 100.0 1.266 1.266 0.000 10 4 no 0.015 0 0
1 84 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 85 GLN QB 45 no 100.0 100.0 0.918 0.918 0.000 9 3 no 0.004 0 0
1 85 GLN QE 4 no 100.0 100.0 3.884 3.884 0.000 20 7 no 0.021 0 0
1 85 GLN QG 37 no 100.0 100.0 0.036 0.036 0.000 10 4 no 0.012 0 0
1 86 ASN QB 53 no 100.0 100.0 0.120 0.120 0.000 8 1 no 0.000 0 0
1 86 ASN QD 29 no 80.0 100.0 0.569 0.569 0.000 11 4 no 0.005 0 0
1 87 ILE QG 17 no 100.0 100.0 0.798 0.798 0.000 13 1 no 0.012 0 0
1 88 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 90 PHE QD 11 no 100.0 100.0 21.272 21.272 0.000 16 3 no 0.003 0 0
1 90 PHE QE 9 no 100.0 100.0 33.624 33.624 0.000 17 8 no 0.000 0 0
1 91 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 MET QB 44 no 100.0 100.0 0.253 0.253 0.000 9 3 no 0.000 0 0
1 92 MET QG 55 no 95.0 100.0 0.100 0.100 0.000 8 2 no 0.000 0 0
1 93 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 93 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 93 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 97 PRO QB 71 no 30.0 100.0 0.018 0.018 0.000 6 2 no 0.000 0 0
1 97 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 97 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.006 0 0
1 98 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 99 GLU QB 41 no 80.0 100.0 0.199 0.199 0.000 9 0 no 0.006 0 0
1 99 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 TYR QB 6 no 100.0 100.0 0.132 0.132 0.000 19 9 no 0.003 0 0
1 100 TYR QD 8 no 100.0 100.0 12.544 12.544 0.000 17 8 no 0.004 0 0
1 100 TYR QE 15 no 100.0 100.0 15.933 15.933 0.000 15 12 no 0.009 0 0
1 101 ASP QB 23 no 100.0 100.0 1.239 1.239 0.000 13 5 no 0.002 0 0
1 102 LYS QB 52 no 100.0 100.0 1.119 1.119 0.000 8 1 no 0.000 0 0
1 102 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 103 LEU QB 31 no 100.0 100.0 0.139 0.139 0.000 11 5 no 0.000 0 0
1 103 LEU QD 30 no 100.0 100.0 2.741 2.741 0.000 11 5 no 0.006 0 0
1 104 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 104 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 104 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 104 LYS QG 21 no 95.0 100.0 0.341 0.341 0.000 13 4 no 0.013 0 0
1 106 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 106 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
stop_
save_
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