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 |
|
|
458965 |
2kue   |
16733 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kue
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_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 30
_Stereo_assign_list.Total_e_low_states 0.042
_Stereo_assign_list.Total_e_high_states 0.213
_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 5 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QB 91 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.119 0 0
1 7 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 8 ARG QD 18 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.264 0 0
1 11 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 12 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 13 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 20 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 23 LYS QG 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.153 0 0
1 24 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 25 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 32 ARG QD 83 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.112 0 0
1 33 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 34 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 35 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 ILE QG 95 no 3.3 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 50 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASN QD 15 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.103 0 0
1 54 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 56 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 56 ASN QD 20 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.071 0 0
1 57 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.097 0 0
1 57 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASN QD 14 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.146 0 0
1 64 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 71 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 76 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ILE QG 68 no 10.0 99.5 0.166 0.167 0.001 2 0 no 0.062 0 0
1 80 ASP QB 13 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.095 0 0
1 81 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLN QB 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.096 0 0
1 84 GLN QE 7 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.057 0 0
1 84 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 88 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QG 12 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 92 ASN QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 92 ASN QD 6 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.058 0 0
1 93 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 94 ASN QD 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 95 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 100 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 101 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 103 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 106 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 107 ASP QB 28 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 108 SER QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 110 ARG QD 58 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.148 0 0
1 111 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ASN QB 19 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.080 0 0
1 120 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 SER QB 25 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 131 VAL QG 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 132 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 133 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 134 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 134 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 GLN QE 4 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.080 0 0
1 135 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LYS QB 48 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.106 0 0
stop_
save_
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