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 |
|
|
619898 |
5tgw   |
30185 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5tgw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.201
_Stereo_assign_list.Total_e_high_states 23.779
_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 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QD 2 no 75.0 99.8 0.611 0.613 0.001 17 2 no 0.090 0 0
1 14 VAL QG 4 no 100.0 99.9 3.390 3.394 0.005 14 2 no 0.268 0 0
1 15 GLN QG 74 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.407 0 0
1 17 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLN QB 45 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.090 0 0
1 18 GLN QG 48 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.268 0 0
1 19 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QD 9 no 100.0 100.0 1.149 1.149 0.000 10 2 no 0.029 0 0
1 21 ARG QB 21 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.161 0 0
1 22 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QG 73 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.254 0 0
1 23 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 25 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 32 LEU QB 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 32 LEU QD 7 no 65.0 99.3 0.308 0.310 0.002 13 2 no 0.091 0 0
1 35 VAL QG 3 no 100.0 100.0 1.301 1.301 0.000 16 1 no 0.000 0 0
1 36 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QD 14 no 55.0 39.8 0.001 0.003 0.002 7 2 no 0.091 0 0
1 37 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 19 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.151 0 0
1 38 GLU QG 71 no 0.0 0.0 0.000 0.025 0.025 2 0 no 0.294 0 0
1 39 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 69 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.140 0 0
1 41 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.043 0 0
1 42 LEU QD 8 no 100.0 100.0 2.630 2.631 0.000 10 0 no 0.027 0 0
1 43 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLN QG 65 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.123 0 0
1 49 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 26 no 95.0 99.8 0.891 0.893 0.002 5 0 no 0.197 0 0
1 69 VAL QG 6 no 100.0 100.0 3.719 3.721 0.002 13 2 no 0.189 0 0
1 70 GLN QG 63 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.123 0 0
1 71 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 71 LEU QD 34 no 35.0 98.4 0.167 0.170 0.003 4 0 no 0.116 0 0
1 72 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 73 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 74 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 79 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 87 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.089 0 0
1 87 LEU QD 13 no 100.0 98.6 1.213 1.230 0.017 7 1 no 0.203 0 0
1 88 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 89 GLN QG 58 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.164 0 0
1 90 LEU QD 1 no 95.0 99.8 2.377 2.382 0.005 17 1 no 0.310 0 0
1 91 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LEU QD 5 no 100.0 100.0 2.527 2.527 0.001 13 2 no 0.079 0 0
1 94 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QD 12 no 100.0 100.0 2.326 2.326 0.001 7 1 no 0.069 0 0
1 95 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 96 GLN QG 54 no 0.0 0.0 0.000 0.027 0.027 2 0 no 0.322 0 0
1 98 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QD 11 no 75.0 99.9 0.263 0.263 0.000 7 0 no 0.059 0 0
1 101 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QG 50 no 100.0 0.0 0.000 0.029 0.029 2 0 no 0.369 0 0
1 104 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QD 10 no 95.0 98.3 0.704 0.716 0.012 8 0 no 0.488 0 0
1 106 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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