NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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507270 |
2ebt   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ebt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 22.771
_Stereo_assign_list.Total_e_high_states 128.291
_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 QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 13 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 14 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 15 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 17 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 CYS QB 11 no 100.0 35.2 2.180 6.188 4.008 14 4 yes 2.399 24 30
1 20 TYR QB 67 no 0.0 0.0 0.000 11.930 11.930 4 0 yes 3.737 40 40
1 21 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QG 65 no 100.0 0.0 0.000 6.813 6.813 4 0 yes 2.308 40 40
1 23 CYS QB 22 no 100.0 100.0 1.131 1.131 0.000 9 0 no 0.012 0 0
1 25 LYS QB 28 no 100.0 100.0 0.835 0.835 0.000 8 2 no 0.000 0 0
1 25 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.055 0 0
1 27 TYR QB 35 no 100.0 100.0 0.684 0.684 0.000 7 1 no 0.000 0 0
1 29 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 HIS QB 34 no 25.0 100.0 0.014 0.014 0.000 7 1 no 0.000 0 0
1 33 LEU QB 16 no 100.0 100.0 0.296 0.296 0.000 11 4 no 0.000 0 0
1 33 LEU QD 1 no 100.0 100.0 17.804 17.804 0.000 31 9 no 0.001 0 0
1 34 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 HIS QB 26 no 85.0 100.0 0.061 0.061 0.000 8 1 no 0.000 0 0
1 37 LEU QB 21 no 100.0 100.0 0.647 0.647 0.000 10 4 no 0.015 0 0
1 37 LEU QD 4 no 100.0 99.9 23.841 23.857 0.016 19 4 no 0.191 0 0
1 38 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 HIS QB 87 no 100.0 100.0 0.050 0.050 0.000 2 0 no 0.000 0 0
1 43 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 44 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 44 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 18 no 100.0 100.0 1.368 1.368 0.000 10 0 no 0.010 0 0
1 45 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 TYR QB 27 no 100.0 100.0 0.101 0.101 0.000 8 2 no 0.005 0 0
1 47 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 48 CYS QB 13 no 100.0 100.0 0.287 0.287 0.000 12 2 no 0.005 0 0
1 50 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 PHE QB 6 no 100.0 100.0 1.878 1.878 0.000 15 5 no 0.004 0 0
1 59 ARG QB 17 no 100.0 100.0 0.189 0.189 0.000 11 5 no 0.013 0 0
1 59 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QB 12 no 100.0 100.0 0.694 0.694 0.000 14 5 no 0.000 0 0
1 62 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 63 LEU QB 15 no 100.0 100.0 0.134 0.134 0.000 11 3 no 0.000 0 0
1 63 LEU QD 2 no 100.0 100.0 17.344 17.344 0.000 31 10 no 0.000 0 0
1 65 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 65 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 HIS QB 20 no 100.0 100.0 0.627 0.627 0.000 10 1 no 0.023 0 0
1 67 TYR QB 19 no 100.0 100.0 1.132 1.132 0.000 10 1 no 0.003 0 0
1 68 ARG QB 32 no 100.0 100.0 1.439 1.439 0.000 7 0 no 0.000 0 0
1 68 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 69 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 70 HIS QB 49 no 100.0 100.0 0.249 0.249 0.000 5 0 no 0.000 0 0
1 74 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 75 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 77 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 CYS QB 5 no 100.0 100.0 2.168 2.168 0.000 16 2 no 0.000 0 0
1 80 VAL QG 10 no 100.0 100.0 5.540 5.540 0.000 14 4 no 0.010 0 0
1 81 CYS QB 33 no 100.0 100.0 0.145 0.145 0.000 7 1 no 0.000 0 0
1 82 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 83 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 SER QB 38 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 85 PHE QB 8 no 100.0 100.0 1.802 1.802 0.000 15 7 no 0.005 0 0
1 86 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 HIS QB 14 no 100.0 100.0 0.816 0.816 0.000 12 3 no 0.000 0 0
1 91 LEU QB 7 no 100.0 100.0 0.796 0.796 0.000 15 7 no 0.000 0 0
1 91 LEU QD 3 no 100.0 100.0 19.919 19.919 0.000 28 8 no 0.004 0 0
1 93 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 93 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 94 HIS QB 23 no 100.0 100.0 0.331 0.331 0.000 9 1 no 0.040 0 0
1 95 MET QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 LYS QG 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.161 0 0
1 97 ARG QB 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 97 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 97 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 HIS QB 47 no 100.0 100.0 1.019 1.019 0.000 6 3 no 0.010 0 0
1 99 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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