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 |
|
|
447491 |
2kpw   |
16572 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.613
_Stereo_assign_list.Total_e_high_states 36.255
_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 8 HIS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 VAL QG 37 no 5.0 100.0 0.051 0.051 0.000 9 0 no 0.000 0 0
1 16 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 ILE QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 23 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 25 LYS QB 150 no 100.0 0.0 0.000 0.007 0.007 2 2 no 0.000 0 0
1 25 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 26 PHE QD 29 no 55.0 25.5 0.284 1.117 0.833 11 4 yes 1.678 8 9
1 26 PHE QE 143 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 27 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 29 LEU QB 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 LEU QD 8 no 45.0 99.6 0.109 0.109 0.000 17 2 no 0.096 0 0
1 30 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 LYS QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 LYS QG 39 no 25.0 100.0 0.038 0.038 0.000 8 0 no 0.000 0 0
1 31 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASN QD 3 no 10.0 100.0 0.011 0.011 0.000 22 2 no 0.000 0 0
1 33 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 34 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASP QB 15 no 5.0 100.0 0.010 0.010 0.000 13 0 no 0.000 0 0
1 37 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 GLN QG 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 40 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 TRP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QB 55 no 30.0 100.0 0.005 0.005 0.000 7 1 no 0.000 0 0
1 43 GLU QG 20 no 25.0 100.0 0.029 0.029 0.000 12 3 no 0.000 0 0
1 44 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 MET QG 16 no 10.0 64.0 0.006 0.009 0.003 13 3 no 0.000 0 0
1 45 ILE QG 10 no 5.0 100.0 0.006 0.006 0.000 17 5 no 0.000 0 0
1 46 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 47 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 53 VAL QG 1 no 55.0 100.0 0.771 0.771 0.000 28 6 no 0.000 0 0
1 54 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 TYR QB 11 no 5.0 100.0 0.028 0.028 0.000 15 3 no 0.000 0 0
1 55 TYR QD 6 no 100.0 100.0 12.695 12.695 0.000 19 4 no 0.000 0 0
1 55 TYR QE 28 no 100.0 100.0 3.104 3.104 0.000 11 4 no 0.000 0 0
1 56 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 57 TYR QD 18 yes 80.0 60.6 0.126 0.208 0.082 13 5 no 0.000 0 0
1 57 TYR QE 14 yes 80.0 83.1 1.703 2.050 0.347 14 8 yes 1.117 2 8
1 59 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 TYR QD 9 no 80.0 7.0 0.021 0.298 0.278 17 5 yes 1.184 1 7
1 61 TYR QE 21 yes 80.0 41.2 2.321 5.632 3.312 12 4 yes 3.249 17 21
1 62 VAL QG 19 no 0.0 0.0 0.000 0.029 0.029 12 2 no 0.000 0 0
1 63 LEU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 72 no 100.0 0.0 0.000 0.188 0.188 6 4 no 0.000 0 0
1 64 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 64 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 64 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 GLY QA 109 no 5.0 100.0 0.006 0.006 0.000 4 1 no 0.000 0 0
1 67 GLN QB 5 no 5.0 100.0 0.000 0.000 0.000 20 7 no 0.000 0 0
1 67 GLN QE 46 no 5.0 100.0 0.017 0.017 0.000 8 4 no 0.000 0 0
1 69 VAL QG 70 no 100.0 0.0 0.000 0.144 0.144 6 2 no 0.000 0 0
1 71 ILE QG 52 no 5.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 72 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 75 ASN QB 56 no 15.0 100.0 0.045 0.045 0.000 7 2 no 0.000 0 0
1 75 ASN QD 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 82 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PRO QB 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 85 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 86 LEU QB 27 no 5.0 100.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 86 LEU QD 4 no 95.0 94.1 5.679 6.038 0.359 21 10 yes 1.062 1 6
1 87 ILE QG 24 no 5.0 100.0 0.002 0.002 0.000 11 0 no 0.000 0 0
1 88 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 89 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 LYS QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QE 115 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 89 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 91 GLN QE 117 no 25.0 51.3 0.012 0.023 0.011 3 2 no 0.468 0 0
1 91 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 98 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 98 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 VAL QG 2 no 65.0 100.0 0.171 0.171 0.000 24 0 no 0.014 0 0
1 101 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QG 42 no 50.0 100.0 0.164 0.164 0.000 8 2 no 0.000 0 0
1 102 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ILE QG 32 no 10.0 100.0 0.001 0.001 0.000 10 2 no 0.000 0 0
1 104 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 19 5 no 0.000 0 0
1 104 LEU QD 13 no 100.0 99.4 3.038 3.058 0.020 15 6 no 0.000 0 0
1 105 LYS QB 26 no 25.0 100.0 0.021 0.021 0.000 11 3 no 0.000 0 0
1 105 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 105 LYS QG 31 no 25.0 100.0 0.024 0.024 0.000 10 2 no 0.000 0 0
1 106 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 106 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLN QB 51 no 10.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 108 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 110 GLU QB 87 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 VAL QG 17 no 10.0 100.0 0.003 0.003 0.000 13 4 no 0.000 0 0
1 114 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 GLN QG 35 no 90.0 100.0 0.141 0.141 0.000 9 0 no 0.021 0 0
1 115 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0
1 115 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 118 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 119 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 PHE QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 120 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 120 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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