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 |
|
|
446220 |
2klb   |
16388 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2klb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 153
_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 0.181
_Stereo_assign_list.Total_e_high_states 0.696
_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 2 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 3 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 4 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 5 PHE QB 8 no 100.0 0.0 0.000 0.008 0.008 18 4 no 0.236 0 0
1 6 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.064 0 0
1 7 VAL QG 32 no 95.0 95.7 0.008 0.008 0.000 11 4 no 0.293 0 0
1 8 SER QB 61 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.201 0 0
1 9 GLU QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 TYR QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.095 0 0
1 11 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 13 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 14 ASP QB 88 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.311 0 0
1 15 ARG QB 39 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.179 0 0
1 15 ARG QG 87 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.109 0 0
1 16 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 18 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLN QE 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 22 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 38 no 100.0 100.0 0.001 0.001 0.000 10 0 no 0.132 0 0
1 30 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 34 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0
1 35 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LEU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.081 0 0
1 40 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.055 0 0
1 41 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 42 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 LEU QD 18 no 45.0 90.9 0.213 0.235 0.021 14 4 no 0.452 0 0
1 43 GLN QE 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 LEU QD 5 no 5.0 100.0 0.005 0.005 0.000 20 4 no 0.000 0 0
1 46 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 LEU QD 23 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.134 0 0
1 49 VAL QG 27 no 15.0 100.0 0.098 0.098 0.000 12 4 no 0.000 0 0
1 50 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QB 42 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.112 0 0
1 51 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 ARG QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 CYS QB 45 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.212 0 0
1 54 GLY QA 22 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.138 0 0
1 55 LEU QD 3 no 100.0 4.6 0.000 0.000 0.000 29 6 no 0.018 0 0
1 56 VAL QG 20 no 5.0 42.8 0.000 0.001 0.000 13 0 no 0.082 0 0
1 57 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.020 0 0
1 58 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 SER QB 94 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.122 0 0
1 61 PRO QD 41 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.122 0 0
1 61 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLN QE 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 75 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 77 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 SER QB 31 no 15.0 95.1 0.121 0.127 0.006 11 4 no 0.317 0 0
1 79 VAL QG 13 no 100.0 0.0 0.000 0.002 0.002 15 7 no 0.212 0 0
1 80 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 81 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QG 78 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.188 0 0
1 82 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 VAL QG 2 no 100.0 51.1 0.000 0.001 0.000 29 5 no 0.079 0 0
1 86 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 87 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 PHE QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 55 no 100.0 0.0 0.000 0.052 0.052 8 0 no 0.748 0 2
1 92 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 ASP QB 54 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.127 0 0
1 95 ASP QB 76 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.166 0 0
1 96 GLU QB 141 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.218 0 0
1 96 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ASP QB 106 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.188 0 0
1 100 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PRO QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 102 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 103 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 104 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 104 LYS QE 63 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.166 0 0
1 104 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 106 ARG QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASN QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 108 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 109 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QD 1 no 90.0 18.1 0.003 0.018 0.014 37 6 no 0.321 0 0
1 114 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 115 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 ILE QG 50 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.417 0 0
1 118 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 121 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 PRO QD 15 no 100.0 0.0 0.000 0.008 0.008 14 0 no 0.363 0 0
1 123 PRO QG 132 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.246 0 0
1 125 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 129 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 129 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 130 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 130 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 132 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.076 0 0
1 137 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 138 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 LEU QD 34 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.105 0 0
1 139 GLY QA 6 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.149 0 0
1 140 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 140 GLN QG 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.085 0 0
1 141 TRP QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 142 VAL QG 4 no 5.0 96.3 0.066 0.068 0.003 21 4 no 0.224 0 0
1 144 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 145 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 146 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 146 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 146 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 147 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 148 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 HIS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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