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 |
|
|
403471 |
1wjs   |
10032 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wjs
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 0.003
_Stereo_assign_list.Total_e_high_states 360.089
_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 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 14 PHE QB 16 no 100.0 100.0 1.938 1.938 0.000 20 8 no 0.004 0 0
1 15 LYS QB 52 no 100.0 100.0 0.683 0.683 0.000 7 0 no 0.009 0 0
1 15 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 16 VAL QG 14 no 100.0 100.0 14.945 14.945 0.000 21 3 no 0.036 0 0
1 17 GLY QA 90 no 100.0 100.0 1.202 1.202 0.000 4 1 no 0.003 0 0
1 18 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 19 LYS QB 19 no 100.0 100.0 2.367 2.367 0.000 18 7 no 0.008 0 0
1 19 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 LYS QG 22 no 100.0 100.0 1.425 1.425 0.000 14 3 no 0.000 0 0
1 20 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 20 LEU QD 3 no 100.0 100.0 27.236 27.236 0.000 37 9 no 0.005 0 0
1 21 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 22 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 VAL QG 5 no 100.0 100.0 18.501 18.501 0.000 36 6 no 0.025 0 0
1 24 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 25 PRO QB 111 no 100.0 100.0 0.361 0.361 0.000 2 0 no 0.000 0 0
1 25 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 25 PRO QG 63 no 100.0 100.0 2.120 2.120 0.000 6 0 no 0.000 0 0
1 26 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 26 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 27 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 28 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.036 0 0
1 29 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.013 0 0
1 30 VAL QG 12 no 100.0 100.0 10.073 10.073 0.000 23 8 no 0.041 0 0
1 31 TYR QB 42 no 100.0 100.0 1.387 1.387 0.000 9 2 no 0.007 0 0
1 32 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 33 VAL QG 7 no 100.0 100.0 28.838 28.838 0.000 36 10 no 0.010 0 0
1 34 LEU QB 32 no 100.0 100.0 0.937 0.937 0.000 11 7 no 0.000 0 0
1 34 LEU QD 6 no 100.0 100.0 29.347 29.347 0.000 36 10 no 0.001 0 0
1 36 VAL QG 2 no 100.0 100.0 28.217 28.218 0.001 42 7 no 0.074 0 0
1 38 GLU QB 13 no 100.0 100.0 0.596 0.596 0.000 22 7 no 0.001 0 0
1 39 VAL QG 10 no 100.0 100.0 25.368 25.368 0.000 28 5 no 0.004 0 0
1 40 CYS QB 34 no 100.0 100.0 2.468 2.468 0.000 10 0 no 0.000 0 0
1 41 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ARG QG 40 no 100.0 100.0 0.706 0.706 0.000 9 0 no 0.003 0 0
1 44 ILE QG 36 no 100.0 100.0 2.849 2.849 0.000 10 2 no 0.000 0 0
1 45 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.002 0 0
1 45 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.002 0 0
1 45 LYS QG 17 no 100.0 100.0 1.910 1.910 0.000 18 2 no 0.008 0 0
1 46 LEU QD 15 no 100.0 100.0 9.995 9.995 0.000 21 7 no 0.004 0 0
1 47 HIS QB 33 no 100.0 100.0 2.085 2.085 0.000 10 0 no 0.002 0 0
1 48 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 GLY QA 74 no 100.0 100.0 1.799 1.799 0.000 5 0 no 0.000 0 0
1 52 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 CYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 56 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 PHE QB 89 no 100.0 100.0 0.729 0.729 0.000 4 1 no 0.000 0 0
1 58 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 11 no 100.0 100.0 15.534 15.534 0.000 23 5 no 0.004 0 0
1 60 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.002 0 0
1 60 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 64 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 LEU QD 18 no 100.0 100.0 12.711 12.711 0.000 18 6 no 0.002 0 0
1 65 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 66 ILE QG 28 no 100.0 100.0 0.657 0.657 0.000 11 0 no 0.004 0 0
1 67 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 PRO QD 26 no 100.0 100.0 3.435 3.435 0.000 12 2 no 0.004 0 0
1 68 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 69 VAL QG 4 no 100.0 100.0 10.809 10.809 0.000 37 11 no 0.002 0 0
1 70 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 TRP QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 74 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 78 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.087 0 0
1 79 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 LEU QD 9 no 100.0 100.0 17.103 17.103 0.000 32 8 no 0.007 0 0
1 80 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 81 PRO QB 20 no 100.0 100.0 1.995 1.995 0.000 16 6 no 0.012 0 0
1 81 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QB 30 no 100.0 100.0 3.928 3.928 0.000 11 3 no 0.003 0 0
1 83 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 TYR QB 53 no 100.0 100.0 0.284 0.284 0.000 7 3 no 0.000 0 0
1 86 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 91 ASN QB 29 no 100.0 100.0 1.726 1.726 0.000 11 2 no 0.031 0 0
1 91 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 92 TRP QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 93 GLN QB 80 no 100.0 100.0 0.596 0.596 0.000 4 0 no 0.001 0 0
1 96 LEU QB 24 no 100.0 100.0 3.382 3.382 0.000 14 5 no 0.001 0 0
1 96 LEU QD 1 no 100.0 100.0 41.045 41.045 0.000 46 18 no 0.008 0 0
1 97 LYS QG 39 no 100.0 100.0 1.309 1.309 0.000 9 0 no 0.005 0 0
1 99 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 100 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 102 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 102 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 PRO QB 41 no 100.0 100.0 3.490 3.490 0.000 9 2 no 0.014 0 0
1 105 PRO QD 31 no 100.0 100.0 0.897 0.897 0.000 11 4 no 0.000 0 0
1 106 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QB 25 no 100.0 100.0 2.376 2.376 0.000 13 5 no 0.000 0 0
1 108 LEU QD 8 no 100.0 100.0 20.727 20.727 0.000 35 13 no 0.003 0 0
1 109 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 110 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 111 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 112 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 112 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 114 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 116 VAL QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
stop_
save_
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