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 |
|
|
468593 |
1a5e   |
4086 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a5e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 18
_Stereo_assign_list.Total_e_low_states 0.249
_Stereo_assign_list.Total_e_high_states 0.272
_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 14 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 15 TRP QB 17 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.090 0 0
1 16 LEU QD 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.160 0 0
1 23 GLY QA 16 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.143 0 0
1 25 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 31 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 32 LEU QB 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 33 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 35 GLY QA 39 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.083 0 0
1 39 ASN QB 7 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.063 0 0
1 39 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 41 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 GLY QA 14 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.134 0 0
1 49 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 1 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.017 0 0
1 58 ARG QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 59 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 62 LEU QD 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 64 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.107 0 0
1 66 HIS QB 33 no 100.0 0.0 0.000 0.100 0.100 4 0 no 0.390 0 0
1 67 GLY QA 32 no 0.0 0.0 0.000 0.052 0.052 4 0 no 0.255 0 0
1 71 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 5 no 50.0 89.2 0.013 0.014 0.002 9 0 no 0.133 0 0
1 84 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 87 ARG QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 88 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLY QA 3 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.055 0 0
1 90 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASP QB 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 94 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 VAL QG 29 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.203 0 0
1 97 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 HIS QB 9 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 101 GLY QA 28 no 50.0 53.6 0.010 0.019 0.009 4 0 no 0.145 0 0
1 103 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 104 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 ASP QB 6 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.111 0 0
1 106 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 108 ASP QB 26 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 110 TRP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLY QA 58 no 0.0 0.0 0.000 0.039 0.039 2 0 no 0.235 0 0
1 113 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 120 GLU QB 54 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 120 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLY QA 23 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 123 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 131 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 145 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 151 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 PRO QD 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
stop_
save_
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