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 |
|
|
415556 |
2db8   |
10299 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2db8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 0.014
_Stereo_assign_list.Total_e_high_states 208.998
_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 7 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 8 PRO QB 57 no 100.0 100.0 0.126 0.126 0.000 8 4 no 0.013 0 0
1 8 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 PRO QG 56 no 100.0 100.0 1.480 1.480 0.000 8 4 no 0.000 0 0
1 9 VAL QG 3 no 100.0 100.0 29.322 29.322 0.000 33 11 no 0.007 0 0
1 10 PRO QB 8 no 100.0 100.0 1.935 1.935 0.000 25 6 no 0.026 0 0
1 10 PRO QD 6 no 100.0 100.0 2.597 2.598 0.000 30 8 no 0.048 0 0
1 10 PRO QG 13 no 100.0 100.0 1.421 1.421 0.000 19 5 no 0.032 0 0
1 13 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 13 PRO QD 22 no 100.0 100.0 1.834 1.834 0.000 15 1 no 0.026 0 0
1 13 PRO QG 17 no 100.0 100.0 3.932 3.932 0.000 16 4 no 0.005 0 0
1 14 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.036 0 0
1 15 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 17 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 18 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.048 0 0
1 29 LEU QD 7 no 100.0 100.0 35.628 35.628 0.000 28 10 no 0.030 0 0
1 30 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.029 0 0
1 31 TRP QB 47 no 100.0 100.0 2.089 2.089 0.000 9 2 no 0.030 0 0
1 32 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 32 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 33 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PRO QB 34 no 100.0 100.0 2.812 2.812 0.000 12 4 no 0.020 0 0
1 34 PRO QD 21 no 100.0 100.0 1.715 1.716 0.000 15 0 no 0.045 0 0
1 34 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QB 97 no 100.0 100.0 1.284 1.284 0.000 3 0 no 0.042 0 0
1 35 PRO QD 54 no 100.0 100.0 1.141 1.141 0.000 8 2 no 0.010 0 0
1 36 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 36 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 39 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 22 14 no 0.046 0 0
1 40 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 42 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLY QA 26 no 100.0 100.0 1.464 1.464 0.000 14 1 no 0.010 0 0
1 44 TYR QB 23 no 100.0 100.0 0.910 0.910 0.000 15 2 no 0.016 0 0
1 45 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 46 LEU QB 20 no 100.0 100.0 2.759 2.759 0.000 16 8 no 0.017 0 0
1 46 LEU QD 1 no 100.0 100.0 23.361 23.361 0.001 38 13 no 0.094 0 0
1 47 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 47 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 48 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 48 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.004 0 0
1 49 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 50 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLY QA 32 no 100.0 100.0 2.290 2.290 0.000 12 2 no 0.004 0 0
1 52 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLY QA 66 no 100.0 100.0 0.519 0.519 0.000 5 0 no 0.000 0 0
1 55 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PHE QB 24 no 100.0 100.0 1.210 1.210 0.000 15 4 no 0.012 0 0
1 57 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 57 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 58 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 59 VAL QG 5 no 100.0 100.0 15.335 15.335 0.000 30 6 no 0.013 0 0
1 60 TYR QB 19 no 100.0 100.0 3.502 3.502 0.000 16 8 no 0.046 0 0
1 61 VAL QG 49 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.084 0 0
1 62 GLY QA 40 no 100.0 100.0 0.970 0.970 0.000 10 1 no 0.004 0 0
1 63 LYS QB 46 no 100.0 100.0 1.181 1.181 0.000 9 2 no 0.043 0 0
1 63 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 64 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QG 38 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.038 0 0
1 66 MET QB 43 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.029 0 0
1 67 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 69 VAL QG 29 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.081 0 0
1 70 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 72 LEU QB 33 no 100.0 100.0 2.033 2.033 0.000 12 4 no 0.005 0 0
1 72 LEU QD 4 no 100.0 100.0 3.667 3.667 0.000 31 10 no 0.007 0 0
1 74 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 79 ASN QB 14 no 100.0 100.0 1.907 1.907 0.000 17 0 no 0.000 0 0
1 79 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 81 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 82 VAL QG 2 no 100.0 100.0 35.736 35.736 0.000 37 17 no 0.009 0 0
1 83 LYS QB 15 no 100.0 100.0 2.108 2.108 0.000 17 4 no 0.011 0 0
1 83 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 83 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LYS QG 25 no 100.0 100.0 1.000 1.000 0.000 14 1 no 0.004 0 0
1 85 PHE QB 18 no 100.0 100.0 2.645 2.645 0.000 16 5 no 0.048 0 0
1 86 ASN QB 16 no 100.0 100.0 3.626 3.626 0.000 16 4 no 0.000 0 0
1 86 ASN QD 12 no 100.0 100.0 2.254 2.255 0.000 21 9 no 0.017 0 0
1 87 LYS QD 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 87 LYS QG 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.164 0 0
1 89 GLY QA 36 no 100.0 98.8 0.475 0.481 0.006 12 6 no 0.090 0 0
1 90 VAL QG 11 no 100.0 100.0 6.526 6.527 0.000 21 8 no 0.026 0 0
1 91 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PRO QB 96 no 100.0 100.0 1.106 1.106 0.000 3 0 no 0.003 0 0
1 92 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 92 PRO QG 65 no 100.0 99.9 0.244 0.245 0.000 5 0 no 0.047 0 0
1 93 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.014 0 0
1 97 LEU QB 9 no 100.0 100.0 2.324 2.324 0.000 25 8 no 0.037 0 0
1 97 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.005 0 0
1 98 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.010 0 0
1 99 LEU QB 37 no 100.0 100.0 1.239 1.239 0.000 11 0 no 0.009 0 0
1 99 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLN QB 58 no 100.0 100.0 1.277 1.277 0.000 6 0 no 0.027 0 0
1 100 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 100 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 103 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 104 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 106 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
stop_
save_
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