NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
533959 |
2l01   |
17025 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l01
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 167
_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 0.434
_Stereo_assign_list.Total_e_high_states 121.069
_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 MET QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 LEU QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QE 56 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.110 0 0
1 6 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLY QA 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 LEU QD 8 no 100.0 100.0 8.141 8.144 0.004 28 9 no 0.156 0 0
1 14 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 GLN QE 43 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.077 0 0
1 14 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 16 TRP QB 167 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QD 12 no 90.0 99.8 0.517 0.518 0.001 25 2 no 0.084 0 0
1 20 ASN QB 28 no 100.0 0.0 0.000 0.005 0.005 10 2 no 0.131 0 0
1 20 ASN QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 23 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 52 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.207 0 0
1 24 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 25 LEU QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 GLN QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLN QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 28 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 28 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 GLN QE 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QE 95 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.143 0 0
1 31 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 148 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 36 LEU QD 14 no 90.0 99.7 1.306 1.310 0.004 24 2 no 0.142 0 0
1 37 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 LYS QD 92 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.126 0 0
1 40 LYS QG 91 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.238 0 0
1 41 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 42 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PHE QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 26 no 100.0 100.0 5.543 5.544 0.002 13 0 no 0.121 0 0
1 45 GLY QA 23 no 100.0 100.0 1.210 1.210 0.000 15 4 no 0.000 0 0
1 46 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QD 17 no 100.0 100.0 10.344 10.348 0.004 22 0 no 0.160 0 0
1 47 GLY QA 166 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QB 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 LEU QD 2 no 100.0 99.2 7.495 7.556 0.060 40 6 no 0.274 0 0
1 50 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QD 10 no 100.0 99.9 8.332 8.337 0.005 27 4 no 0.184 0 0
1 51 ARG QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.085 0 0
1 52 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 LYS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 6 no 100.0 100.0 4.399 4.399 0.000 32 3 no 0.035 0 0
1 59 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.082 0 0
1 60 VAL QG 19 no 100.0 98.3 3.087 3.139 0.053 20 8 no 0.302 0 0
1 61 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 GLU QG 38 no 0.0 0.0 0.000 0.053 0.053 8 4 no 0.302 0 0
1 62 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.082 0 0
1 63 GLU QB 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.163 0 0
1 63 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 64 ILE QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PHE QB 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 66 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QB 30 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.102 0 0
1 67 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 67 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 4 no 100.0 99.9 3.358 3.361 0.003 34 2 no 0.124 0 0
1 69 VAL QG 21 no 100.0 99.8 3.552 3.558 0.006 19 2 no 0.219 0 0
1 70 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 3 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 3 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
2 4 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 5 LYS QB 31 no 95.0 99.5 2.103 2.113 0.010 9 4 no 0.171 0 0
2 5 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 LYS QE 37 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.184 0 0
2 6 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 11 LEU QD 7 no 100.0 100.0 9.722 9.725 0.003 28 9 no 0.145 0 0
2 14 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 14 GLN QE 41 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.125 0 0
2 14 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 16 TRP QB 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 17 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 17 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 19 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 19 LEU QD 15 no 100.0 99.9 0.873 0.874 0.001 24 3 no 0.099 0 0
2 20 ASN QB 27 no 100.0 0.0 0.000 0.010 0.010 10 2 no 0.242 0 0
2 20 ASN QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 GLU QG 46 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.134 0 0
2 24 GLY QA 24 no 100.0 100.0 0.501 0.501 0.000 15 7 no 0.032 0 0
2 25 LEU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LEU QD 11 no 100.0 100.0 3.148 3.150 0.001 26 6 no 0.095 0 0
2 27 GLN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
2 28 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 28 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 29 GLN QE 103 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.050 0 0
2 31 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 LYS QE 77 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
2 31 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 32 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 LEU QB 123 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.274 0 0
2 36 LEU QD 13 no 95.0 99.8 1.659 1.663 0.004 24 2 no 0.144 0 0
2 37 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 40 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
2 40 LYS QD 74 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.231 0 0
2 40 LYS QG 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
2 41 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.025 0 0
2 42 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 43 PHE QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 LEU QD 25 no 100.0 100.0 5.045 5.046 0.000 13 0 no 0.057 0 0
2 45 GLY QA 22 no 100.0 100.0 1.105 1.105 0.000 15 4 no 0.000 0 0
2 46 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 46 LEU QD 16 no 100.0 100.0 10.518 10.523 0.005 22 0 no 0.199 0 0
2 47 GLY QA 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 48 TRP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 49 LEU QB 162 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 49 LEU QD 1 no 100.0 99.3 7.331 7.386 0.055 40 6 no 0.247 0 0
2 50 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 LEU QD 9 no 100.0 99.9 7.363 7.369 0.006 27 2 no 0.238 0 0
2 51 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 GLU QB 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.134 0 0
2 52 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 53 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 54 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 55 VAL QG 5 no 100.0 100.0 4.537 4.537 0.001 32 3 no 0.096 0 0
2 59 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.058 0 0
2 60 VAL QG 18 no 100.0 98.4 2.906 2.952 0.046 20 8 no 0.329 0 0
2 61 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 61 GLU QG 36 no 100.0 0.0 0.000 0.046 0.046 8 4 no 0.329 0 0
2 62 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.058 0 0
2 63 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 63 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
2 64 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 66 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 67 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
2 67 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 67 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 68 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 68 LEU QD 3 no 100.0 99.9 3.582 3.586 0.004 34 2 no 0.147 0 0
2 69 VAL QG 20 no 100.0 99.9 2.956 2.958 0.003 19 2 no 0.120 0 0
2 70 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 70 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 71 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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