NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
498532 |
2l4o   |
17246 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.108
_Stereo_assign_list.Total_e_high_states 47.777
_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 9 VAL QG 133 no 15.0 100.0 0.004 0.004 0.000 6 1 no 0.000 0 0
1 10 PHE QB 98 no 10.0 100.0 0.034 0.034 0.000 8 1 no 0.000 0 0
1 13 GLY QA 163 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 VAL QG 8 no 100.0 100.0 0.641 0.641 0.000 27 2 no 0.000 0 0
1 21 VAL QG 2 no 100.0 100.0 1.496 1.496 0.000 46 10 no 0.000 0 0
1 22 HIS QB 90 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 23 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 23 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 24 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 24 LEU QD 13 no 100.0 100.0 1.695 1.695 0.000 22 10 no 0.000 0 0
1 25 LEU QB 75 no 50.0 100.0 0.082 0.082 0.000 10 2 no 0.000 0 0
1 25 LEU QD 19 no 35.0 100.0 0.129 0.129 0.000 20 6 no 0.000 0 0
1 28 ASP QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLY QA 162 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 ASP QB 32 no 30.0 100.0 0.003 0.003 0.000 15 4 no 0.000 0 0
1 31 MET QB 115 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 31 MET QG 92 no 15.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 ASP QB 122 no 100.0 100.0 0.524 0.524 0.000 7 2 no 0.000 0 0
1 33 LYS QB 91 no 90.0 100.0 0.005 0.005 0.000 8 0 no 0.000 0 0
1 33 LYS QG 33 no 100.0 100.0 1.349 1.349 0.000 15 5 no 0.012 0 0
1 34 ILE QG 88 no 50.0 100.0 0.043 0.043 0.000 9 3 no 0.000 0 0
1 36 ASN QB 71 no 100.0 100.0 0.252 0.252 0.000 10 1 no 0.000 0 0
1 36 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 37 GLU QB 172 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 GLU QG 85 no 100.0 100.0 0.402 0.402 0.000 9 2 no 0.000 0 0
1 38 LEU QB 51 no 100.0 100.0 0.256 0.256 0.000 12 5 no 0.000 0 0
1 38 LEU QD 5 no 100.0 100.0 0.208 0.208 0.000 33 11 no 0.000 0 0
1 39 GLU QG 66 no 100.0 100.0 0.564 0.564 0.000 10 0 no 0.000 0 0
1 41 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 42 ASN QB 137 no 5.0 100.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 42 ASN QD 150 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 43 TYR QB 56 no 95.0 100.0 0.235 0.235 0.000 11 3 no 0.000 0 0
1 45 GLY QA 140 no 15.0 100.0 0.070 0.070 0.000 6 4 no 0.000 0 0
1 46 ASN QB 148 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 46 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 47 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 VAL QG 4 no 100.0 100.0 0.539 0.539 0.000 35 9 no 0.000 0 0
1 49 GLY QA 161 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 LEU QB 80 no 95.0 100.0 0.013 0.013 0.000 10 8 no 0.000 0 0
1 51 LEU QD 24 no 100.0 100.0 0.560 0.560 0.000 19 11 no 0.000 0 0
1 52 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 52 PRO QD 21 no 100.0 100.0 0.017 0.017 0.000 20 9 no 0.000 0 0
1 52 PRO QG 144 no 100.0 100.0 0.206 0.206 0.000 5 0 no 0.000 0 0
1 54 ASN QB 119 no 10.0 100.0 0.024 0.024 0.000 7 1 no 0.000 0 0
1 54 ASN QD 126 no 100.0 100.0 0.003 0.003 0.000 7 3 no 0.183 0 0
1 56 LYS QB 160 no 50.0 100.0 0.022 0.022 0.000 3 0 no 0.000 0 0
1 56 LYS QG 35 no 10.0 100.0 0.032 0.032 0.000 14 2 no 0.000 0 0
1 57 GLU QB 165 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 57 GLU QG 38 no 100.0 100.0 0.474 0.474 0.000 14 7 no 0.000 0 0
1 60 GLY QA 100 no 100.0 100.0 0.347 0.347 0.000 8 2 no 0.000 0 0
1 61 VAL QG 9 no 40.0 100.0 0.061 0.061 0.000 27 4 no 0.000 0 0
1 62 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 64 VAL QG 3 no 100.0 100.0 0.866 0.866 0.000 35 6 no 0.000 0 0
1 65 TRP QB 20 no 100.0 100.0 1.275 1.275 0.000 20 9 no 0.000 0 0
1 67 ASN QB 113 no 100.0 100.0 0.430 0.430 0.000 7 0 no 0.000 0 0
1 67 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 69 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 69 ASN QD 135 no 100.0 100.0 0.034 0.034 0.000 6 2 no 0.619 0 2
1 70 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 70 ASN QD 136 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.050 0 0
1 72 ILE QG 74 no 100.0 100.0 0.045 0.045 0.000 10 2 no 0.000 0 0
1 73 ILE QG 68 no 30.0 100.0 0.377 0.377 0.000 10 1 no 0.000 0 0
1 74 ASP QB 73 no 90.0 100.0 0.133 0.133 0.000 10 2 no 0.000 0 0
1 75 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 75 GLU QG 84 no 55.0 61.5 0.151 0.246 0.095 9 2 no 0.000 0 0
1 76 ASN QB 97 no 15.0 100.0 0.025 0.025 0.000 8 1 no 0.000 0 0
1 76 ASN QD 125 yes 100.0 100.0 0.288 0.288 0.000 7 3 no 0.000 0 0
1 77 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 78 GLN QE 164 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 78 GLN QG 120 no 45.0 100.0 0.017 0.017 0.000 7 2 no 0.000 0 0
1 80 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 80 LEU QD 7 no 100.0 100.0 0.310 0.310 0.000 30 6 no 0.000 0 0
1 81 GLY QA 159 no 95.0 100.0 0.044 0.044 0.000 3 0 no 0.000 0 0
1 83 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 83 ASN QD 31 yes 90.0 99.7 0.155 0.155 0.000 15 2 no 0.050 0 0
1 84 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 19 3 no 0.000 0 0
1 85 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 19 3 no 0.000 0 0
1 86 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 86 PRO QD 99 no 100.0 100.0 1.606 1.606 0.000 8 2 no 0.000 0 0
1 87 GLN QB 44 no 100.0 100.0 1.109 1.109 0.000 13 4 no 0.000 0 0
1 87 GLN QE 147 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.118 0 0
1 87 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 89 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 90 LYS QG 95 no 5.0 100.0 0.001 0.001 0.000 8 1 no 0.000 0 0
1 91 LEU QB 76 no 80.0 100.0 0.029 0.029 0.000 10 3 no 0.000 0 0
1 91 LEU QD 15 no 100.0 100.0 0.547 0.547 0.000 21 6 no 0.000 0 0
1 92 SER QB 155 no 90.0 100.0 0.196 0.196 0.000 4 2 no 0.000 0 0
1 93 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 95 MET QB 134 no 75.0 100.0 0.274 0.274 0.000 6 2 no 0.000 0 0
1 96 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 96 PRO QG 143 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 100 MET QB 27 no 100.0 100.0 0.211 0.211 0.000 17 4 no 0.000 0 0
1 100 MET QG 18 no 100.0 0.0 0.000 0.000 0.000 20 5 no 0.000 0 0
1 101 LYS QB 46 no 95.0 100.0 0.043 0.043 0.000 13 5 no 0.000 0 0
1 101 LYS QD 103 no 90.0 100.0 0.083 0.083 0.000 8 3 no 0.000 0 0
1 101 LYS QG 65 no 100.0 100.0 0.182 0.182 0.000 10 0 no 0.000 0 0
1 102 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 103 LEU QB 67 no 100.0 100.0 0.878 0.878 0.000 10 1 no 0.000 0 0
1 105 GLU QB 48 no 100.0 100.0 0.344 0.344 0.000 12 1 no 0.000 0 0
1 105 GLU QG 29 no 100.0 100.0 0.428 0.428 0.000 16 1 no 0.037 0 0
1 107 GLU QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLY QA 53 no 85.0 100.0 0.082 0.082 0.000 11 0 no 0.000 0 0
1 110 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 112 ASN QB 64 no 100.0 100.0 0.254 0.254 0.000 10 0 no 0.000 0 0
1 112 ASN QD 83 no 65.0 39.3 0.127 0.322 0.195 9 2 no 0.000 0 0
1 115 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 115 ASN QD 116 yes 100.0 100.0 0.322 0.322 0.000 7 1 no 0.000 0 0
1 116 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 17 9 no 0.000 0 0
1 116 LEU QD 1 no 100.0 100.0 2.063 2.063 0.000 56 25 no 0.000 0 0
1 117 PRO QB 142 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 117 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 117 PRO QG 102 no 70.0 100.0 0.098 0.098 0.000 8 3 no 0.000 0 0
1 120 LYS QB 63 no 10.0 100.0 0.001 0.001 0.000 10 0 no 0.000 0 0
1 120 LYS QG 37 no 50.0 100.0 0.006 0.006 0.000 14 4 no 0.000 0 0
1 121 TYR QB 43 no 100.0 99.6 0.254 0.255 0.001 13 4 no 0.000 0 0
1 121 TYR QE 12 no 70.0 61.4 9.266 15.082 5.815 24 7 yes 2.716 30 39
1 122 LYS QB 25 no 100.0 100.0 1.143 1.143 0.000 18 2 no 0.000 0 0
1 122 LYS QD 40 no 95.0 100.0 0.111 0.111 0.000 13 3 no 0.000 0 0
1 123 ILE QG 17 no 5.0 100.0 0.000 0.000 0.000 20 2 no 0.000 0 0
1 124 TYR QB 30 no 100.0 100.0 0.016 0.016 0.000 16 4 no 0.000 0 0
1 125 GLU QB 110 no 95.0 100.0 0.029 0.029 0.000 7 0 no 0.000 0 0
1 125 GLU QG 132 no 55.0 100.0 0.062 0.062 0.000 6 1 no 0.000 0 0
1 126 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 128 SER QB 158 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 129 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 129 LEU QD 57 no 30.0 100.0 0.010 0.010 0.000 11 5 no 0.000 0 0
1 132 TYR QB 166 no 50.0 100.0 0.094 0.094 0.000 3 2 no 0.000 0 0
1 133 VAL QG 94 no 45.0 100.0 0.722 0.722 0.000 8 1 no 0.000 0 0
1 134 GLY QA 87 no 55.0 100.0 0.103 0.103 0.000 9 3 no 0.000 0 0
1 135 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 ASP QB 39 no 90.0 100.0 0.031 0.031 0.000 13 2 no 0.000 0 0
1 137 GLY QA 169 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 140 LEU QD 14 no 15.0 100.0 0.002 0.002 0.000 21 4 no 0.000 0 0
1 146 VAL QG 11 no 100.0 100.0 3.856 3.857 0.001 25 5 no 0.118 0 0
1 147 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 147 PRO QD 36 no 100.0 100.0 0.087 0.087 0.000 14 3 no 0.000 0 0
1 147 PRO QG 61 no 100.0 100.0 0.230 0.230 0.000 10 0 no 0.000 0 0
1 148 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 149 GLU QB 60 no 40.0 100.0 0.006 0.006 0.000 10 0 no 0.000 0 0
1 150 ILE QG 59 no 100.0 100.0 0.508 0.508 0.000 10 0 no 0.000 0 0
1 151 GLU QB 105 no 85.0 100.0 0.050 0.050 0.000 8 4 no 0.000 0 0
1 152 LEU QB 101 no 40.0 100.0 0.014 0.014 0.000 8 3 no 0.000 0 0
1 152 LEU QD 16 no 15.0 100.0 0.046 0.046 0.000 21 9 no 0.000 0 0
1 153 PRO QB 152 no 20.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 PRO QD 127 no 95.0 100.0 0.066 0.066 0.000 6 0 no 0.000 0 0
1 153 PRO QG 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 LEU QB 109 no 100.0 100.0 0.486 0.486 0.000 7 0 no 0.000 0 0
1 155 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 155 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 157 VAL QG 6 no 95.0 100.0 0.180 0.180 0.000 32 12 no 0.000 0 0
1 161 HIS QB 72 no 85.0 100.0 0.085 0.085 0.000 10 2 no 0.000 0 0
1 162 VAL QG 10 no 85.0 100.0 0.013 0.013 0.000 27 6 no 0.000 0 0
1 163 TYR QB 58 no 35.0 100.0 0.025 0.025 0.000 11 10 no 0.000 0 0
1 164 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 164 PRO QD 26 no 15.0 100.0 0.005 0.005 0.000 18 7 no 0.000 0 0
1 164 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 165 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.003 0 0
1 166 ASN QB 170 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 166 ASN QD 79 no 5.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 168 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 170 LYS QB 149 no 95.0 100.0 0.175 0.175 0.000 5 3 no 0.000 0 0
1 171 PRO QB 130 no 100.0 100.0 0.605 0.605 0.000 6 1 no 0.000 0 0
1 171 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 172 LYS QG 156 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 173 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 174 LEU QB 138 no 20.0 100.0 0.002 0.002 0.000 6 4 no 0.000 0 0
1 174 LEU QD 107 no 35.0 100.0 0.060 0.060 0.000 8 6 no 0.000 0 0
1 175 GLU QB 171 no 25.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 175 GLU QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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