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 |
|
|
416022 |
2dia   |
10335 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dia
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_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 0.002
_Stereo_assign_list.Total_e_high_states 458.117
_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 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PHE QB 60 no 100.0 100.0 0.356 0.356 0.000 14 6 no 0.002 0 0
1 10 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.020 0 0
1 11 PRO QB 33 no 100.0 100.0 1.453 1.453 0.000 18 7 no 0.000 0 0
1 11 PRO QD 25 no 100.0 100.0 0.809 0.809 0.000 20 9 no 0.000 0 0
1 11 PRO QG 52 no 100.0 100.0 6.071 6.071 0.000 15 5 no 0.017 0 0
1 12 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QB 15 no 100.0 100.0 1.724 1.724 0.000 24 5 no 0.007 0 0
1 13 LYS QG 38 no 100.0 100.0 0.965 0.965 0.000 17 4 no 0.000 0 0
1 14 VAL QG 8 no 100.0 100.0 24.580 24.580 0.000 30 7 no 0.001 0 0
1 15 VAL QG 95 no 100.0 100.0 5.723 5.723 0.000 6 0 no 0.001 0 0
1 17 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLY QA 30 no 100.0 100.0 0.854 0.854 0.000 19 9 no 0.002 0 0
1 19 PRO QB 108 no 100.0 100.0 1.043 1.043 0.000 3 0 no 0.000 0 0
1 19 PRO QD 41 no 100.0 100.0 0.809 0.809 0.000 17 10 no 0.000 0 0
1 19 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.002 0 0
1 20 GLY QA 39 no 100.0 100.0 1.500 1.500 0.000 17 7 no 0.000 0 0
1 21 LEU QB 40 no 100.0 100.0 0.347 0.347 0.000 17 8 no 0.000 0 0
1 21 LEU QD 21 no 100.0 100.0 21.158 21.158 0.000 21 5 no 0.003 0 0
1 22 GLU QG 51 no 100.0 100.0 0.517 0.517 0.000 15 4 no 0.002 0 0
1 23 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 24 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 LYS QB 17 no 100.0 100.0 0.557 0.557 0.000 22 11 no 0.000 0 0
1 25 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.002 0 0
1 25 LYS QG 26 no 100.0 100.0 2.064 2.064 0.000 19 5 no 0.024 0 0
1 26 VAL QG 9 no 100.0 100.0 21.386 21.386 0.000 28 6 no 0.002 0 0
1 27 GLY QA 62 no 100.0 100.0 1.421 1.421 0.000 13 7 no 0.007 0 0
1 28 GLU QB 54 no 100.0 100.0 0.816 0.816 0.000 15 7 no 0.000 0 0
1 28 GLU QG 35 no 100.0 100.0 1.012 1.012 0.000 18 10 no 0.001 0 0
1 30 GLY QA 37 no 100.0 100.0 0.311 0.311 0.000 17 4 no 0.000 0 0
1 31 LEU QB 18 no 100.0 100.0 0.496 0.496 0.000 22 13 no 0.000 0 0
1 31 LEU QD 46 no 100.0 100.0 12.390 12.390 0.000 16 8 no 0.002 0 0
1 32 LEU QB 28 no 100.0 100.0 2.857 2.857 0.000 19 7 no 0.002 0 0
1 32 LEU QD 10 no 100.0 100.0 14.809 14.809 0.000 28 9 no 0.005 0 0
1 33 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 34 VAL QG 13 no 100.0 100.0 19.431 19.431 0.000 26 7 no 0.002 0 0
1 35 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 37 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 38 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 40 GLY QA 53 no 100.0 100.0 2.258 2.258 0.000 15 6 no 0.002 0 0
1 41 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.002 0 0
1 41 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 42 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 44 LEU QB 42 no 100.0 100.0 0.766 0.766 0.000 16 3 no 0.000 0 0
1 44 LEU QD 5 no 100.0 100.0 20.879 20.879 0.000 33 13 no 0.005 0 0
1 45 GLY QA 73 no 100.0 100.0 0.427 0.427 0.000 9 1 no 0.000 0 0
1 46 LEU QB 32 no 100.0 100.0 4.245 4.245 0.000 19 10 no 0.028 0 0
1 46 LEU QD 3 no 100.0 100.0 40.226 40.226 0.000 36 16 no 0.011 0 0
1 47 GLU QB 63 no 100.0 100.0 0.993 0.993 0.000 12 0 no 0.004 0 0
1 47 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 49 VAL QG 16 no 100.0 100.0 21.040 21.041 0.000 23 6 no 0.047 0 0
1 50 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 55 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.077 0 0
1 57 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 58 VAL QG 14 no 100.0 100.0 22.739 22.739 0.000 24 4 no 0.000 0 0
1 59 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 61 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 62 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASN QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 63 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 64 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 64 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 64 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 TYR QB 24 no 100.0 100.0 1.888 1.888 0.000 20 7 no 0.000 0 0
1 70 VAL QG 11 no 100.0 100.0 35.863 35.863 0.000 27 12 no 0.002 0 0
1 72 TYR QB 64 no 100.0 100.0 1.239 1.239 0.000 12 4 no 0.001 0 0
1 73 VAL QG 12 no 100.0 100.0 33.200 33.200 0.000 26 6 no 0.007 0 0
1 74 PRO QB 43 no 100.0 100.0 0.588 0.588 0.000 16 5 no 0.005 0 0
1 74 PRO QD 19 no 100.0 100.0 1.016 1.016 0.000 21 3 no 0.005 0 0
1 74 PRO QG 23 no 100.0 100.0 0.829 0.829 0.000 20 4 no 0.007 0 0
1 75 LEU QD 61 no 100.0 100.0 8.942 8.942 0.000 13 3 no 0.002 0 0
1 78 GLY QA 87 no 100.0 100.0 1.500 1.500 0.000 7 0 no 0.003 0 0
1 79 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 TYR QB 29 no 100.0 100.0 2.755 2.755 0.000 19 9 no 0.011 0 0
1 82 LEU QB 22 no 100.0 100.0 2.230 2.230 0.000 21 8 no 0.003 0 0
1 82 LEU QD 4 no 100.0 100.0 12.463 12.463 0.000 34 10 no 0.011 0 0
1 84 MET QB 49 no 100.0 100.0 2.153 2.153 0.000 15 3 no 0.010 0 0
1 84 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.028 0 0
1 85 LYS QB 57 no 100.0 100.0 3.224 3.224 0.000 14 0 no 0.005 0 0
1 85 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 85 LYS QG 48 no 100.0 100.0 2.122 2.122 0.000 15 2 no 0.000 0 0
1 86 TYR QB 31 no 100.0 100.0 1.177 1.177 0.000 19 10 no 0.015 0 0
1 87 GLY QA 36 no 100.0 100.0 1.257 1.257 0.000 17 4 no 0.003 0 0
1 88 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.010 0 0
1 89 GLU QB 44 no 100.0 100.0 2.361 2.361 0.000 16 6 no 0.019 0 0
1 89 GLU QG 50 no 100.0 100.0 0.645 0.645 0.000 15 4 no 0.018 0 0
1 90 LEU QB 74 no 100.0 100.0 0.223 0.223 0.000 9 4 no 0.000 0 0
1 90 LEU QD 6 no 100.0 100.0 8.014 8.014 0.000 32 18 no 0.014 0 0
1 91 VAL QG 2 no 100.0 100.0 26.675 26.675 0.000 40 16 no 0.015 0 0
1 92 PRO QB 89 no 100.0 99.7 0.286 0.287 0.001 6 0 no 0.050 0 0
1 92 PRO QD 20 no 100.0 100.0 0.927 0.927 0.000 21 5 no 0.000 0 0
1 92 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 93 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PHE QB 27 no 100.0 100.0 1.670 1.670 0.000 19 6 no 0.012 0 0
1 95 PRO QB 67 no 100.0 100.0 0.482 0.482 0.000 10 0 no 0.008 0 0
1 95 PRO QD 106 no 100.0 100.0 0.510 0.510 0.000 4 4 no 0.008 0 0
1 95 PRO QG 97 no 100.0 100.0 0.981 0.981 0.000 6 4 no 0.011 0 0
1 97 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 97 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 97 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 VAL QG 7 no 100.0 100.0 14.659 14.659 0.000 31 6 no 0.008 0 0
1 99 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 99 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 VAL QG 1 no 100.0 100.0 20.635 20.635 0.000 43 16 no 0.002 0 0
1 101 GLU QB 56 no 100.0 100.0 3.956 3.956 0.000 15 9 no 0.001 0 0
1 101 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 102 PRO QB 69 no 100.0 100.0 2.695 2.695 0.000 10 2 no 0.001 0 0
1 102 PRO QD 55 no 100.0 100.0 1.488 1.488 0.000 15 8 no 0.008 0 0
1 102 PRO QG 109 no 100.0 100.0 0.427 0.427 0.000 3 1 no 0.000 0 0
1 104 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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