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 |
|
|
417160 |
2dmc   |
10326 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dmc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 0.009
_Stereo_assign_list.Total_e_high_states 311.435
_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 8 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QG 112 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 17 ILE QG 75 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.175 0 0
1 20 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.001 0 0
1 21 SER QB 111 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 22 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.048 0 0
1 22 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 23 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 27 VAL QG 5 no 100.0 100.0 21.585 21.585 0.000 29 4 no 0.000 0 0
1 28 LYS QB 63 no 100.0 100.0 0.267 0.267 0.000 10 0 no 0.004 0 0
1 29 LEU QD 6 no 100.0 100.0 6.738 6.738 0.000 28 7 no 0.004 0 0
1 30 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 31 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 35 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 36 LEU QD 47 no 100.0 100.0 4.417 4.417 0.000 13 5 no 0.000 0 0
1 37 LEU QB 43 no 100.0 100.0 3.280 3.280 0.000 14 7 no 0.000 0 0
1 37 LEU QD 37 no 100.0 100.0 0.782 0.782 0.000 15 6 no 0.002 0 0
1 38 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ILE QG 70 no 100.0 100.0 5.235 5.235 0.000 10 2 no 0.000 0 0
1 41 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 41 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.003 0 0
1 44 LEU QD 16 no 100.0 99.9 6.376 6.380 0.004 20 5 no 0.105 0 0
1 46 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 47 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.002 0 0
1 47 LEU QD 2 no 100.0 100.0 23.768 23.768 0.000 33 13 no 0.002 0 0
1 50 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 51 ILE QG 22 no 100.0 100.0 2.235 2.235 0.000 19 5 no 0.002 0 0
1 52 LYS QD 39 no 100.0 100.0 1.065 1.066 0.000 15 8 no 0.028 0 0
1 52 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0
1 54 PRO QB 93 no 100.0 99.8 0.257 0.257 0.000 4 0 no 0.036 0 0
1 54 PRO QD 21 no 100.0 100.0 2.029 2.030 0.000 19 2 no 0.007 0 0
1 54 PRO QG 44 no 100.0 100.0 2.030 2.030 0.000 13 3 no 0.004 0 0
1 55 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 38 no 100.0 100.0 1.385 1.385 0.000 15 8 no 0.028 0 0
1 57 ARG QB 64 no 100.0 100.0 2.009 2.009 0.000 10 1 no 0.008 0 0
1 58 ASP QB 46 no 100.0 100.0 1.042 1.042 0.000 13 5 no 0.004 0 0
1 59 GLU QB 36 no 100.0 100.0 0.139 0.139 0.000 15 5 no 0.003 0 0
1 60 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 60 PRO QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 CYS QB 7 no 100.0 100.0 2.162 2.162 0.000 25 11 no 0.002 0 0
1 62 LEU QB 42 no 100.0 100.0 1.187 1.187 0.000 14 4 no 0.007 0 0
1 62 LEU QD 33 no 100.0 100.0 12.589 12.589 0.000 16 6 no 0.002 0 0
1 63 LEU QB 52 no 100.0 100.0 2.449 2.449 0.000 12 5 no 0.000 0 0
1 63 LEU QD 17 no 100.0 100.0 25.086 25.086 0.000 20 6 no 0.002 0 0
1 64 LYS QB 59 no 100.0 100.0 0.603 0.603 0.000 11 5 no 0.035 0 0
1 64 LYS QG 31 no 100.0 100.0 1.110 1.110 0.000 16 3 no 0.007 0 0
1 65 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.028 0 0
1 66 LEU QB 24 no 100.0 100.0 1.235 1.235 0.000 19 13 no 0.093 0 0
1 66 LEU QD 4 no 100.0 100.0 24.774 24.774 0.000 30 16 no 0.008 0 0
1 67 PRO QD 60 no 100.0 100.0 0.423 0.423 0.000 11 6 no 0.008 0 0
1 67 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 HIS QB 23 no 100.0 100.0 1.421 1.421 0.000 19 10 no 0.039 0 0
1 71 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 72 GLY QA 10 no 100.0 100.0 3.085 3.085 0.000 23 5 no 0.004 0 0
1 73 ILE QG 9 no 100.0 100.0 1.928 1.928 0.000 23 3 no 0.001 0 0
1 75 PHE QB 18 no 100.0 100.0 1.406 1.406 0.000 20 7 no 0.000 0 0
1 76 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 77 PRO QB 25 no 100.0 100.0 1.964 1.964 0.000 18 5 no 0.002 0 0
1 77 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 77 PRO QG 12 no 100.0 100.0 1.519 1.519 0.000 23 7 no 0.014 0 0
1 78 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 78 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 79 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.063 0 0
1 79 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 80 VAL QG 29 no 100.0 100.0 0.415 0.415 0.000 16 2 no 0.002 0 0
1 81 GLY QA 28 no 100.0 100.0 2.881 2.881 0.000 17 6 no 0.007 0 0
1 82 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.003 0 0
1 83 HIS QB 11 no 100.0 100.0 0.546 0.546 0.000 23 6 no 0.000 0 0
1 84 LEU QB 61 no 100.0 100.0 2.299 2.299 0.000 11 7 no 0.006 0 0
1 84 LEU QD 20 no 100.0 100.0 20.439 20.439 0.000 20 8 no 0.008 0 0
1 85 VAL QG 8 no 100.0 100.0 26.744 26.744 0.000 24 5 no 0.002 0 0
1 86 SER QB 27 no 100.0 100.0 2.976 2.976 0.000 18 8 no 0.008 0 0
1 87 ILE QG 57 no 100.0 100.0 2.007 2.007 0.000 11 1 no 0.015 0 0
1 88 LYS QB 13 no 100.0 100.0 0.588 0.588 0.000 23 9 no 0.020 0 0
1 88 LYS QD 34 no 100.0 100.0 0.712 0.712 0.000 16 7 no 0.005 0 0
1 88 LYS QE 56 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.020 0 0
1 88 LYS QG 14 no 100.0 100.0 2.036 2.037 0.000 22 7 no 0.005 0 0
1 89 LYS QB 45 no 100.0 100.0 0.315 0.315 0.000 13 4 no 0.000 0 0
1 89 LYS QG 19 no 100.0 100.0 2.652 2.652 0.000 20 8 no 0.003 0 0
1 90 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 90 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 91 GLY QA 72 no 100.0 100.0 1.465 1.465 0.000 10 8 no 0.000 0 0
1 92 ASN QB 73 no 100.0 100.0 0.860 0.860 0.000 9 2 no 0.000 0 0
1 92 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 93 HIS QB 74 no 100.0 100.0 1.658 1.658 0.000 9 4 no 0.000 0 0
1 94 VAL QG 3 no 100.0 100.0 25.629 25.629 0.000 32 9 no 0.001 0 0
1 96 ASN QB 58 no 100.0 100.0 0.570 0.570 0.000 11 5 no 0.000 0 0
1 96 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 97 SER QB 15 no 100.0 100.0 5.282 5.282 0.000 20 5 no 0.006 0 0
1 98 PRO QB 32 no 100.0 100.0 2.617 2.617 0.000 16 6 no 0.006 0 0
1 98 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 VAL QG 35 no 100.0 100.0 4.836 4.836 0.000 15 2 no 0.010 0 0
1 101 ILE QG 41 no 100.0 100.0 1.337 1.337 0.000 14 3 no 0.000 0 0
1 102 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 102 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 103 VAL QG 1 no 100.0 100.0 21.016 21.016 0.000 42 12 no 0.007 0 0
1 104 VAL QG 26 no 100.0 100.0 13.965 13.965 0.000 18 6 no 0.000 0 0
1 105 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 106 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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