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 |
|
|
641843 |
5iq5   |
30043 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5iq5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 21
_Stereo_assign_list.Total_e_low_states 0.016
_Stereo_assign_list.Total_e_high_states 56.661
_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 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 TYR QD 90 no 95.2 99.9 2.892 2.894 0.002 1 0 no 0.135 0 0
1 8 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QD 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 9 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 17 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 22 ASN QB 83 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.111 0 0
1 27 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 28 GLY QA 81 no 85.7 23.4 0.000 0.001 0.001 2 0 no 0.075 0 0
1 29 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 41 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 43 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PHE QE 43 no 100.0 100.0 12.785 12.786 0.001 3 0 no 0.094 0 0
1 48 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 54 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QG 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 59 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 60 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 60 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 61 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 62 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 63 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 65 TYR QD 15 no 100.0 100.0 4.869 4.870 0.001 5 0 no 0.100 0 0
1 66 ILE QG 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 68 HIS QB 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.111 0 0
1 70 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 73 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PHE QD 89 no 100.0 100.0 3.971 3.971 0.000 1 0 no 0.003 0 0
1 75 ASN QB 65 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 76 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 82 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 ASP QB 9 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.067 0 0
1 85 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 86 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 TYR QD 87 no 100.0 100.0 4.084 4.084 0.000 1 0 no 0.000 0 0
1 91 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 105 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 SER QB 7 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.107 0 0
1 119 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 123 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 137 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 TYR QD 14 no 100.0 100.0 13.806 13.806 0.000 5 0 no 0.000 0 0
1 143 TYR QE 4 no 100.0 100.0 14.238 14.239 0.000 7 0 no 0.036 0 0
1 146 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 TRP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 LYS QD 47 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 153 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 156 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 158 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 GLN QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 160 ARG QD 44 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
stop_
save_
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