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 |
|
|
415093 |
2d89   |
11145 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d89
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 0.005
_Stereo_assign_list.Total_e_high_states 356.409
_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 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 14 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 14 LEU QD 2 no 100.0 100.0 27.072 27.073 0.000 43 11 no 0.011 0 0
1 15 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 15 LEU QD 8 no 100.0 100.0 12.679 12.679 0.000 29 6 no 0.007 0 0
1 16 VAL QG 9 no 100.0 100.0 23.301 23.301 0.000 28 5 no 0.056 0 0
1 17 TRP QB 77 no 100.0 100.0 0.535 0.535 0.000 6 0 no 0.024 0 0
1 18 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 19 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLU QB 53 no 100.0 100.0 0.670 0.670 0.000 10 3 no 0.000 0 0
1 21 VAL QG 1 no 100.0 100.0 9.464 9.465 0.001 44 8 no 0.102 0 0
1 23 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.032 0 0
1 26 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 10 no 100.0 100.0 20.350 20.350 0.000 27 5 no 0.055 0 0
1 29 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 30 ILE QG 20 no 100.0 100.0 4.155 4.155 0.000 16 5 no 0.006 0 0
1 32 ASN QB 95 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 33 PHE QB 12 no 100.0 100.0 1.203 1.204 0.000 25 12 no 0.029 0 0
1 37 TRP QB 52 no 100.0 100.0 1.212 1.212 0.000 10 3 no 0.000 0 0
1 38 ARG QB 24 no 100.0 100.0 0.700 0.700 0.000 15 2 no 0.004 0 0
1 38 ARG QG 49 no 100.0 100.0 1.548 1.548 0.000 10 0 no 0.000 0 0
1 39 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 39 ASN QD 29 no 100.0 100.0 0.692 0.692 0.000 15 8 no 0.004 0 0
1 41 LEU QD 7 no 100.0 100.0 31.081 31.081 0.000 33 18 no 0.015 0 0
1 42 SER QB 34 no 100.0 100.0 2.039 2.039 0.000 14 4 no 0.003 0 0
1 43 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 CYS QB 15 no 100.0 100.0 4.687 4.687 0.000 20 4 no 0.017 0 0
1 46 ILE QG 33 no 100.0 100.0 1.992 1.992 0.000 14 4 no 0.017 0 0
1 47 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 47 LEU QD 5 no 100.0 100.0 32.201 32.201 0.000 35 4 no 0.015 0 0
1 49 HIS QB 51 no 100.0 100.0 0.529 0.529 0.000 10 2 no 0.005 0 0
1 50 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 51 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QD 68 no 100.0 100.0 0.858 0.858 0.000 7 0 no 0.000 0 0
1 54 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 LEU QD 26 no 100.0 100.0 0.856 0.856 0.000 15 4 no 0.015 0 0
1 55 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TYR QB 67 no 100.0 100.0 0.436 0.436 0.000 7 0 no 0.008 0 0
1 58 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 59 SER QB 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 60 LEU QB 46 no 100.0 100.0 3.428 3.428 0.000 12 7 no 0.070 0 0
1 60 LEU QD 6 no 100.0 100.0 27.725 27.725 0.000 34 12 no 0.037 0 0
1 61 ASN QB 41 no 100.0 100.0 1.338 1.338 0.000 13 5 no 0.000 0 0
1 61 ASN QD 82 no 100.0 100.0 2.408 2.408 0.000 5 2 no 0.032 0 0
1 62 PRO QB 60 no 100.0 100.0 0.684 0.684 0.000 9 8 no 0.004 0 0
1 62 PRO QD 48 no 100.0 100.0 0.764 0.764 0.000 11 6 no 0.002 0 0
1 62 PRO QG 64 no 100.0 100.0 0.388 0.388 0.000 8 4 no 0.000 0 0
1 63 GLN QB 90 no 100.0 100.0 0.226 0.226 0.000 4 0 no 0.001 0 0
1 63 GLN QE 103 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.025 0 0
1 63 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 13 no 100.0 100.0 6.511 6.511 0.000 21 9 no 0.006 0 0
1 65 ILE QG 55 no 100.0 100.0 0.211 0.211 0.000 9 0 no 0.000 0 0
1 66 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 67 GLU QB 59 no 100.0 100.0 0.937 0.937 0.000 9 4 no 0.006 0 0
1 67 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 68 ASN QB 40 no 100.0 100.0 0.544 0.544 0.000 13 3 no 0.003 0 0
1 68 ASN QD 19 no 100.0 100.0 3.194 3.194 0.000 16 5 no 0.005 0 0
1 69 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ASN QD 23 no 100.0 100.0 0.869 0.869 0.000 15 2 no 0.002 0 0
1 70 LYS QB 69 no 100.0 100.0 0.774 0.774 0.000 7 1 no 0.000 0 0
1 71 LYS QB 38 no 100.0 100.0 3.554 3.554 0.000 13 1 no 0.067 0 0
1 71 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.045 0 0
1 71 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 76 PHE QB 18 no 100.0 100.0 1.395 1.395 0.000 17 0 no 0.008 0 0
1 79 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QB 47 no 100.0 100.0 1.400 1.400 0.000 11 4 no 0.011 0 0
1 84 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 85 LEU QB 50 no 100.0 100.0 1.648 1.648 0.000 10 2 no 0.013 0 0
1 85 LEU QD 11 no 100.0 100.0 13.381 13.381 0.000 26 7 no 0.003 0 0
1 86 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 87 PRO QB 27 no 100.0 100.0 1.131 1.131 0.000 15 5 no 0.001 0 0
1 87 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 88 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 89 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 MET QB 56 no 100.0 100.0 2.212 2.212 0.000 9 1 no 0.000 0 0
1 90 MET QG 39 no 100.0 100.0 1.370 1.370 0.000 13 2 no 0.000 0 0
1 91 VAL QG 14 no 100.0 100.0 19.108 19.108 0.000 20 0 no 0.004 0 0
1 92 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 92 LEU QD 25 no 100.0 100.0 2.253 2.253 0.000 15 4 no 0.020 0 0
1 93 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 93 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 PRO QB 66 no 100.0 100.0 1.106 1.106 0.000 7 0 no 0.000 0 0
1 96 PRO QD 16 no 100.0 100.0 1.938 1.939 0.000 19 2 no 0.037 0 0
1 96 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 97 ASP QB 37 no 100.0 100.0 0.911 0.911 0.000 13 1 no 0.000 0 0
1 98 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 98 LYS QG 28 no 100.0 100.0 2.431 2.431 0.000 15 8 no 0.001 0 0
1 99 LEU QD 58 no 100.0 100.0 7.610 7.610 0.000 9 2 no 0.050 0 0
1 101 VAL QG 3 no 100.0 100.0 27.641 27.641 0.000 42 14 no 0.004 0 0
1 102 MET QB 57 no 100.0 100.0 1.064 1.064 0.000 9 2 no 0.000 0 0
1 102 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.002 0 0
1 104 TYR QB 35 no 100.0 100.0 2.029 2.029 0.000 14 5 no 0.003 0 0
1 105 LEU QB 22 no 100.0 100.0 2.135 2.135 0.000 16 8 no 0.000 0 0
1 105 LEU QD 4 no 100.0 100.0 25.561 25.561 0.000 38 9 no 0.000 0 0
1 107 GLN QB 42 no 100.0 100.0 0.403 0.403 0.000 12 0 no 0.014 0 0
1 107 GLN QG 17 no 100.0 100.0 2.404 2.404 0.000 18 0 no 0.000 0 0
1 108 ILE QG 30 no 100.0 100.0 1.327 1.327 0.000 14 0 no 0.000 0 0
1 109 ARG QB 31 no 100.0 100.0 1.650 1.650 0.000 14 1 no 0.007 0 0
1 109 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 PHE QB 36 no 100.0 100.0 2.480 2.480 0.000 13 0 no 0.001 0 0
1 113 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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