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 |
|
|
432630 |
2jt1   |
15386 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jt1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 0.021
_Stereo_assign_list.Total_e_high_states 82.964
_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 4 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 VAL QG 22 no 100.0 100.0 0.450 0.450 0.000 10 0 no 0.000 0 0
1 8 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 VAL QG 15 no 100.0 100.0 9.590 9.590 0.000 16 1 no 0.038 0 0
1 14 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.081 0 0
1 15 GLU QB 45 no 100.0 99.8 0.671 0.673 0.002 6 0 no 0.085 0 0
1 15 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 ARG QG 25 no 90.0 100.0 0.163 0.163 0.000 9 3 no 0.015 0 0
1 17 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 18 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 18 ASN QD 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.151 0 0
1 19 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 20 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0
1 24 PRO QB 20 no 100.0 100.0 1.451 1.451 0.001 12 7 no 0.043 0 0
1 24 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.062 0 0
1 24 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 VAL QG 6 no 100.0 100.0 10.558 10.558 0.000 27 8 no 0.084 0 0
1 26 LYS QB 10 no 100.0 100.0 1.509 1.509 0.000 20 7 no 0.019 0 0
1 26 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 26 LYS QG 24 no 100.0 100.0 0.731 0.731 0.000 9 3 no 0.012 0 0
1 28 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 28 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 30 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 36 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.018 0 0
1 36 LEU QD 5 no 100.0 100.0 7.422 7.422 0.000 27 6 no 0.030 0 0
1 37 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 41 VAL QG 1 no 100.0 100.0 4.737 4.738 0.001 33 3 no 0.070 0 0
1 42 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 LEU QD 21 no 100.0 100.0 0.415 0.415 0.000 11 4 no 0.000 0 0
1 45 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 45 LEU QD 7 no 100.0 100.0 4.223 4.223 0.000 27 9 no 0.000 0 0
1 46 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 47 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 9 no 45.0 100.0 0.012 0.012 0.000 21 11 no 0.000 0 0
1 48 LEU QD 19 no 100.0 100.0 2.102 2.102 0.000 13 6 no 0.019 0 0
1 49 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 50 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0
1 51 VAL QG 14 no 100.0 100.0 3.627 3.628 0.001 17 4 no 0.054 0 0
1 53 VAL QG 13 no 100.0 99.8 0.804 0.805 0.001 17 4 no 0.066 0 0
1 54 LEU QB 18 no 100.0 100.0 0.413 0.413 0.000 13 4 no 0.000 0 0
1 54 LEU QD 3 no 100.0 100.0 10.861 10.861 0.000 32 12 no 0.051 0 0
1 55 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 VAL QG 2 no 100.0 100.0 4.556 4.557 0.001 33 16 no 0.100 0 0
1 58 ASN QD 65 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.093 0 0
1 60 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.087 0 0
1 61 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 11 no 90.0 99.9 3.178 3.181 0.003 19 8 no 0.167 0 0
1 64 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 64 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 12 no 95.0 99.6 0.153 0.154 0.001 18 8 no 0.054 0 0
1 66 LEU QD 4 no 100.0 100.0 7.104 7.105 0.001 28 12 no 0.054 0 0
1 67 TRP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 ARG QB 29 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.108 0 0
1 68 ARG QD 69 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.100 0 0
1 69 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 LEU QD 8 no 100.0 100.0 4.262 4.264 0.001 22 10 no 0.087 0 0
1 70 LEU QD 17 no 100.0 100.0 3.951 3.952 0.001 13 2 no 0.099 0 0
1 71 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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