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 |
|
|
434091 |
2jvw   |
15491 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jvw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_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 0.029
_Stereo_assign_list.Total_e_high_states 62.541
_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 3 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 MET QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 10 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 PRO QG 60 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.104 0 0
1 12 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 LEU QD 17 no 100.0 99.5 1.578 1.586 0.008 14 6 no 0.317 0 0
1 13 HIS QB 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.140 0 0
1 15 ILE QG 32 no 100.0 100.0 0.022 0.022 0.000 8 0 no 0.000 0 0
1 17 LEU QB 28 no 80.0 100.0 0.105 0.105 0.000 10 5 no 0.000 0 0
1 17 LEU QD 6 no 100.0 100.0 10.137 10.139 0.001 33 16 no 0.058 0 0
1 18 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 18 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 19 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LYS QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 19 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 16 no 80.0 100.0 0.057 0.057 0.000 14 5 no 0.000 0 0
1 20 LEU QD 3 no 100.0 100.0 3.682 3.682 0.000 38 14 no 0.000 0 0
1 21 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 21 LEU QD 7 no 100.0 100.0 6.660 6.660 0.000 30 11 no 0.000 0 0
1 23 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 23 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.030 0 0
1 24 LEU QD 4 no 100.0 100.0 8.531 8.531 0.000 36 18 no 0.036 0 0
1 25 VAL QG 5 no 100.0 100.0 5.746 5.746 0.000 33 5 no 0.043 0 0
1 26 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 26 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.091 0 0
1 27 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 TYR QB 15 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.132 0 0
1 29 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.099 0 0
1 31 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QB 25 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.132 0 0
1 32 GLU QG 23 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 33 LEU QB 18 no 95.0 99.1 0.155 0.157 0.001 13 4 no 0.090 0 0
1 33 LEU QD 2 no 100.0 99.9 1.435 1.436 0.001 39 17 no 0.074 0 0
1 34 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
1 35 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 MET QB 21 no 100.0 100.0 0.452 0.452 0.000 11 2 no 0.000 0 0
1 36 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 VAL QG 1 no 100.0 100.0 6.467 6.468 0.000 40 7 no 0.054 0 0
1 38 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ILE QG 52 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.081 0 0
1 40 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 CYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.026 0 0
1 43 LYS QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 43 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 44 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PRO QD 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 46 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 SER QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 48 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 52 LEU QD 8 no 100.0 100.0 2.844 2.844 0.000 29 10 no 0.026 0 0
1 53 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 LEU QD 10 no 100.0 100.0 1.976 1.976 0.000 22 3 no 0.020 0 0
1 56 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 59 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TRP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.040 0 0
1 63 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 64 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 VAL QG 11 no 100.0 100.0 6.909 6.909 0.000 20 5 no 0.000 0 0
1 66 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 67 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 68 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 TYR QB 12 no 100.0 100.0 0.116 0.116 0.000 17 10 no 0.000 0 0
1 70 LEU QB 22 no 100.0 100.0 0.026 0.026 0.000 11 4 no 0.000 0 0
1 70 LEU QD 13 no 100.0 100.0 2.502 2.502 0.000 16 5 no 0.023 0 0
1 71 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QB 20 no 95.0 99.9 0.263 0.263 0.000 12 5 no 0.057 0 0
1 72 LEU QD 9 no 100.0 100.0 2.849 2.850 0.001 28 12 no 0.118 0 0
1 73 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QE 110 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.118 0 0
1 73 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 74 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 75 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 76 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QB 65 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
1 78 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 80 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 24 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.086 0 0
1 81 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 82 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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