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 |
|
|
503324 |
2l9n   |
17479 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 8.7
_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 0.027
_Stereo_assign_list.Total_e_high_states 13.331
_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 14 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 14 LEU QD 17 no 90.0 100.0 0.506 0.506 0.000 16 2 no 0.000 0 0
1 17 VAL QG 18 no 100.0 100.0 2.786 2.786 0.000 15 1 no 0.000 0 0
1 19 VAL QG 11 no 60.0 99.7 0.026 0.027 0.000 20 3 no 0.040 0 0
1 20 VAL QG 10 no 100.0 99.9 1.953 1.954 0.001 22 4 no 0.105 0 0
1 23 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 27 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 29 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 19 2 no 0.000 0 0
1 33 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 34 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 VAL QG 6 no 100.0 99.9 0.396 0.397 0.000 26 8 no 0.092 0 0
1 39 VAL QG 37 no 55.0 100.0 0.172 0.172 0.000 10 0 no 0.000 0 0
1 41 TRP QB 24 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.080 0 0
1 45 VAL QG 52 no 5.0 100.0 0.006 0.006 0.000 6 0 no 0.000 0 0
1 47 LYS QB 38 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.080 0 0
1 48 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 49 LEU QD 13 no 95.0 99.6 0.821 0.825 0.004 19 3 no 0.147 0 0
1 52 VAL QG 7 no 100.0 100.0 0.000 0.000 0.000 25 11 no 0.053 0 0
1 53 LEU QD 1 no 95.0 99.6 0.170 0.171 0.001 47 12 no 0.108 0 0
1 54 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 56 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.000 0 0
1 57 SER QB 14 yes 100.0 100.0 2.157 2.157 0.000 19 6 no 0.012 0 0
1 58 VAL QG 3 no 100.0 100.0 1.206 1.206 0.000 32 4 no 0.000 0 0
1 59 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 60 VAL QG 8 no 15.0 100.0 0.001 0.001 0.000 23 0 no 0.000 0 0
1 62 VAL QG 2 no 100.0 99.9 0.134 0.134 0.000 37 2 no 0.040 0 0
1 64 LYS QB 28 no 100.0 100.0 0.000 0.000 0.000 13 0 no 0.014 0 0
1 67 VAL QG 5 no 100.0 0.0 0.000 0.017 0.017 26 6 no 0.000 0 0
1 69 LYS QB 27 yes 100.0 100.0 0.201 0.201 0.000 13 0 no 0.005 0 0
1 73 LEU QB 36 no 35.0 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 77 PHE QB 9 no 100.0 100.0 0.005 0.005 0.000 22 0 no 0.155 0 0
1 80 ASP QB 35 no 100.0 100.0 0.017 0.017 0.000 10 0 no 0.359 0 0
1 86 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 90 LEU QD 4 no 95.0 100.0 0.303 0.303 0.000 28 13 no 0.000 0 0
1 96 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 97 VAL QG 53 no 5.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 117 VAL QG 47 no 10.0 100.0 0.019 0.019 0.000 8 0 no 0.000 0 0
1 122 VAL QG 31 no 100.0 100.0 0.539 0.539 0.000 12 0 no 0.059 0 0
1 132 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 134 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 139 MET QG 58 yes 95.0 100.0 0.908 0.908 0.000 5 0 no 0.012 0 0
1 141 ASP QB 30 no 10.0 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 146 VAL QG 33 no 25.0 100.0 0.021 0.021 0.000 11 0 no 0.000 0 0
1 147 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 149 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 157 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 158 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 159 VAL QG 45 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 162 GLN QG 26 no 100.0 100.0 0.035 0.035 0.000 13 0 no 0.537 0 1
1 163 LEU QD 20 no 75.0 100.0 0.343 0.343 0.000 14 0 no 0.032 0 0
1 176 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 180 LEU QB 62 yes 100.0 100.0 0.147 0.147 0.000 3 0 no 0.000 0 0
1 182 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 188 LEU QB 32 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.008 0 0
1 192 LEU QD 25 no 60.0 93.4 0.017 0.018 0.001 13 0 no 0.139 0 0
1 211 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 213 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 220 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 225 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 229 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 233 LYS QB 51 no 100.0 100.0 0.079 0.079 0.000 6 0 no 0.752 0 3
1 238 VAL QG 41 no 70.0 100.0 0.044 0.044 0.000 9 0 no 0.000 0 0
1 241 LEU QB 40 yes 95.0 100.0 0.150 0.150 0.000 9 0 no 0.003 0 0
1 244 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 245 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 248 ASP QB 54 yes 95.0 100.0 0.140 0.140 0.000 5 0 no 0.033 0 0
1 251 PHE QB 39 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.167 0 0
1 252 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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