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 |
|
|
518822 |
2lgh   |
17809 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 0.054
_Stereo_assign_list.Total_e_high_states 106.407
_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 1 MET QG 74 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.155 0 0
1 4 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 5 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 9 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QE 29 no 100.0 0.0 0.000 0.001 0.001 5 2 no 0.084 0 0
1 11 GLN QG 20 no 0.0 0.0 0.000 0.001 0.001 10 6 no 0.153 0 0
1 12 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 VAL QG 4 no 100.0 100.0 12.095 12.095 0.000 25 5 no 0.000 0 0
1 17 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 23 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TRP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.181 0 0
1 42 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 VAL QG 7 no 100.0 100.0 10.510 10.510 0.001 23 3 no 0.061 0 0
1 44 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.053 0 0
1 45 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 45 LEU QD 12 no 100.0 100.0 2.479 2.480 0.001 19 9 no 0.099 0 0
1 46 VAL QG 14 no 100.0 100.0 6.772 6.773 0.001 15 2 no 0.123 0 0
1 47 VAL QG 13 no 100.0 100.0 5.517 5.519 0.002 16 1 no 0.089 0 0
1 48 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 60 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 70 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 72 ARG QB 26 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.112 0 0
1 73 VAL QG 2 no 100.0 100.0 12.402 12.402 0.000 30 6 no 0.005 0 0
1 76 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 78 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 78 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 79 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 79 LEU QD 10 no 100.0 99.9 2.584 2.586 0.002 21 7 no 0.111 0 0
1 81 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 82 VAL QG 11 no 100.0 100.0 12.412 12.415 0.003 19 0 no 0.152 0 0
1 83 MET QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 8 no 100.0 100.0 5.960 5.961 0.001 22 1 no 0.090 0 0
1 90 ASP QB 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0
1 91 VAL QG 5 no 100.0 100.0 5.837 5.838 0.000 24 2 no 0.035 0 0
1 92 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 96 GLU QG 34 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.152 0 0
1 97 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 101 TRP QB 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.062 0 0
1 102 VAL QG 6 no 100.0 100.0 3.278 3.279 0.000 24 3 no 0.043 0 0
1 103 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 104 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 HIS QB 28 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.173 0 0
1 114 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 117 GLN QE 24 no 100.0 99.3 0.976 0.983 0.007 7 2 no 0.241 0 0
1 118 GLN QE 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.138 0 0
1 118 GLN QG 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0
1 122 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLN QE 37 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.133 0 0
1 124 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 125 LEU QD 3 no 100.0 100.0 10.660 10.660 0.001 27 8 no 0.108 0 0
1 127 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 VAL QG 1 no 100.0 100.0 14.021 14.025 0.004 34 8 no 0.141 0 0
1 133 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 137 LEU QD 9 no 90.0 99.1 0.849 0.856 0.007 21 1 no 0.270 0 0
1 138 GLU QG 30 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.256 0 0
stop_
save_
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