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 |
|
|
652850 |
6yhz   |
50219 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6yhz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 10
_Stereo_assign_list.Total_e_low_states 0.435
_Stereo_assign_list.Total_e_high_states 141.986
_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 LEU QB 43 no 100.0 98.6 0.556 0.564 0.008 8 5 no 0.143 0 0
1 3 LEU QD 8 no 100.0 0.0 0.000 0.026 0.026 22 10 no 0.218 0 0
1 5 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QB 31 no 100.0 99.8 1.402 1.405 0.003 11 3 no 0.121 0 0
1 6 LEU QD 1 no 100.0 99.7 10.373 10.402 0.029 46 15 no 0.218 0 0
1 8 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLY QA 51 no 100.0 98.3 0.457 0.465 0.008 6 1 no 0.113 0 0
1 10 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.057 0 0
1 10 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 PRO QB 23 no 100.0 100.0 2.326 2.326 0.000 14 4 no 0.012 0 0
1 11 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 11 PRO QG 50 no 100.0 100.0 2.287 2.288 0.001 6 1 no 0.105 0 0
1 12 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 13 VAL QG 22 no 100.0 0.0 0.000 0.011 0.011 14 4 no 0.194 0 0
1 14 HIS QB 9 no 100.0 99.3 2.137 2.153 0.016 21 4 no 0.226 0 0
1 15 LEU QB 33 no 100.0 99.9 4.513 4.516 0.003 10 3 no 0.061 0 0
1 15 LEU QD 10 no 100.0 100.0 12.540 12.541 0.001 20 5 no 0.068 0 0
1 16 GLU QB 48 no 100.0 100.0 3.501 3.502 0.001 6 0 no 0.060 0 0
1 16 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
1 19 VAL QG 15 no 100.0 0.0 0.000 0.007 0.007 18 8 no 0.120 0 0
1 20 GLY QA 29 no 100.0 99.9 3.432 3.434 0.002 11 1 no 0.095 0 0
1 21 ARG QB 17 no 100.0 100.0 2.859 2.861 0.001 17 3 no 0.072 0 0
1 21 ARG QD 41 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.107 0 0
1 21 ARG QG 39 no 100.0 99.3 1.214 1.222 0.008 9 2 no 0.136 0 0
1 22 TYR QB 4 no 100.0 99.9 5.043 5.048 0.005 24 8 no 0.101 0 0
1 24 GLY QA 26 no 80.0 66.5 0.054 0.081 0.027 12 2 no 0.360 0 0
1 25 MET QB 38 no 100.0 100.0 6.395 6.396 0.000 9 1 no 0.054 0 0
1 25 MET QG 24 no 90.0 95.5 0.371 0.388 0.018 13 2 no 0.343 0 0
1 28 LEU QB 28 no 100.0 100.0 0.940 0.940 0.000 12 4 no 0.034 0 0
1 28 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 29 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 33 ILE QG 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 35 GLY QA 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 36 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 37 TYR QB 13 no 100.0 100.0 2.058 2.058 0.000 18 4 no 0.037 0 0
1 38 LEU QD 12 no 100.0 0.0 0.000 0.043 0.043 20 6 no 0.244 0 0
1 39 MET QB 25 no 100.0 99.3 4.276 4.304 0.028 12 1 no 0.360 0 0
1 39 MET QG 20 no 100.0 98.8 0.552 0.558 0.007 14 0 no 0.114 0 0
1 40 LEU QB 5 no 100.0 99.7 3.223 3.234 0.011 23 7 no 0.267 0 0
1 40 LEU QD 18 no 100.0 0.0 0.000 0.020 0.020 16 6 no 0.194 0 0
1 42 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.043 0 0
1 44 ASN QB 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.088 0 0
1 45 ASP QB 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 47 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 11 no 100.0 100.0 7.604 7.605 0.000 20 6 no 0.025 0 0
1 49 TYR QB 19 no 100.0 99.5 2.791 2.804 0.013 15 3 no 0.208 0 0
1 50 VAL QG 2 no 100.0 99.9 29.062 29.097 0.035 36 12 no 0.291 0 0
1 51 PRO QB 21 no 100.0 100.0 1.891 1.891 0.000 14 1 no 0.039 0 0
1 51 PRO QD 75 no 100.0 0.0 0.000 0.005 0.005 2 2 no 0.099 0 0
1 52 VAL QG 3 no 100.0 100.0 11.356 11.357 0.001 29 6 no 0.044 0 0
1 53 SER QB 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.036 0 0
1 54 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 LEU QB 36 no 100.0 99.6 0.776 0.779 0.003 10 5 no 0.174 0 0
1 55 LEU QD 6 no 100.0 99.9 10.094 10.109 0.015 22 6 no 0.194 0 0
1 56 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QB 45 no 100.0 99.7 0.492 0.494 0.001 7 3 no 0.061 0 0
1 58 ILE QG 7 no 100.0 99.4 4.135 4.162 0.027 22 9 no 0.196 0 0
1 59 SER QB 27 no 100.0 0.0 0.000 0.022 0.022 12 4 no 0.205 0 0
1 60 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 TYR QB 40 no 90.0 99.4 0.193 0.194 0.001 9 5 no 0.105 0 0
1 66 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PRO QB 44 no 100.0 99.9 1.321 1.322 0.001 7 2 no 0.095 0 0
1 70 PRO QD 30 no 100.0 99.9 1.329 1.330 0.001 11 2 no 0.072 0 0
1 70 PRO QG 62 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.120 0 0
1 71 LEU QB 42 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.060 0 0
1 71 LEU QD 37 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.136 0 0
1 72 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 74 LEU QD 34 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.114 0 0
stop_
save_
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