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 |
|
|
419235 |
2e9i   |
10142 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e9i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_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 0.001
_Stereo_assign_list.Total_e_high_states 209.378
_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 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 15 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 25 VAL QG 18 no 100.0 100.0 14.327 14.327 0.000 15 1 no 0.003 0 0
1 26 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 28 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 CYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 31 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 31 LEU QD 6 no 100.0 100.0 1.876 1.876 0.000 23 8 no 0.007 0 0
1 32 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 33 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 LEU QD 3 no 100.0 100.0 7.040 7.040 0.000 25 11 no 0.001 0 0
1 34 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 36 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 36 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 38 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 39 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 41 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 MET QB 21 no 100.0 100.0 1.170 1.170 0.000 14 3 no 0.000 0 0
1 43 MET QG 4 no 100.0 100.0 1.237 1.237 0.000 24 3 no 0.000 0 0
1 44 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 46 HIS QB 30 no 100.0 100.0 1.441 1.441 0.000 11 4 no 0.000 0 0
1 47 VAL QG 1 no 100.0 100.0 20.592 20.592 0.000 29 3 no 0.002 0 0
1 49 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.011 0 0
1 50 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QD 15 no 100.0 100.0 1.125 1.125 0.000 17 6 no 0.006 0 0
1 50 PRO QG 37 no 100.0 100.0 4.462 4.462 0.000 9 3 no 0.002 0 0
1 51 SER QB 62 no 100.0 100.0 2.161 2.161 0.000 5 1 no 0.000 0 0
1 52 GLY QA 95 no 100.0 100.0 1.608 1.608 0.000 2 0 no 0.003 0 0
1 53 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 53 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 54 VAL QG 19 no 100.0 100.0 19.429 19.429 0.000 15 2 no 0.011 0 0
1 56 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 58 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 59 ILE QG 31 no 100.0 100.0 0.506 0.506 0.000 10 1 no 0.001 0 0
1 60 VAL QG 10 no 100.0 100.0 20.664 20.664 0.000 22 11 no 0.004 0 0
1 61 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 49 no 100.0 100.0 0.503 0.503 0.000 7 3 no 0.001 0 0
1 61 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 62 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.013 0 0
1 64 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 67 HIS QB 24 no 100.0 100.0 1.190 1.190 0.000 13 1 no 0.001 0 0
1 68 CYS QB 14 no 100.0 100.0 1.632 1.632 0.000 18 6 no 0.005 0 0
1 69 VAL QG 11 no 100.0 100.0 6.998 6.998 0.000 21 3 no 0.000 0 0
1 70 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 70 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 70 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 VAL QG 9 no 100.0 100.0 11.738 11.738 0.000 22 7 no 0.032 0 0
1 73 PRO QB 48 no 100.0 100.0 0.945 0.945 0.000 7 3 no 0.002 0 0
1 73 PRO QD 16 no 100.0 100.0 2.819 2.820 0.000 16 3 no 0.032 0 0
1 73 PRO QG 28 no 100.0 100.0 3.268 3.268 0.000 11 2 no 0.005 0 0
1 74 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 75 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 76 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 GLY QA 36 no 100.0 100.0 0.292 0.292 0.000 9 2 no 0.029 0 0
1 78 VAL QG 20 no 100.0 100.0 5.121 5.121 0.000 15 4 no 0.000 0 0
1 79 HIS QB 43 no 100.0 100.0 1.955 1.955 0.000 8 2 no 0.000 0 0
1 81 VAL QG 7 no 100.0 100.0 15.762 15.762 0.000 22 4 no 0.002 0 0
1 82 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 83 VAL QG 8 no 100.0 100.0 12.752 12.752 0.000 22 5 no 0.000 0 0
1 84 LYS QB 13 no 100.0 100.0 2.799 2.799 0.000 18 4 no 0.000 0 0
1 84 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 84 LYS QG 17 no 100.0 100.0 2.329 2.329 0.000 16 4 no 0.001 0 0
1 85 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 86 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 86 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 86 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 HIS QB 29 no 100.0 100.0 4.270 4.270 0.000 11 4 no 0.001 0 0
1 90 VAL QG 5 no 100.0 100.0 20.848 20.848 0.000 24 4 no 0.000 0 0
1 92 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 SER QB 12 no 100.0 100.0 1.808 1.808 0.000 19 6 no 0.001 0 0
1 94 PRO QB 25 no 100.0 100.0 0.856 0.856 0.000 12 0 no 0.000 0 0
1 95 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 96 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 96 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 97 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 99 VAL QG 2 no 100.0 100.0 13.789 13.789 0.000 26 7 no 0.002 0 0
1 100 GLY QA 38 no 100.0 100.0 0.065 0.065 0.000 9 7 no 0.003 0 0
1 101 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 102 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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