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 |
|
|
447897 |
2kt0   |
16680 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kt0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 5.6
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.707
_Stereo_assign_list.Total_e_high_states 163.935
_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 15 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 16 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 19 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QB 14 no 100.0 0.0 0.000 0.012 0.012 10 4 no 0.176 0 0
1 29 PHE QD 31 no 65.0 30.9 1.004 3.254 2.250 5 0 yes 3.452 14 16
1 29 PHE QE 53 no 65.0 29.3 0.032 0.108 0.076 3 0 no 0.832 0 3
1 30 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 GLN QG 67 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.089 0 0
1 34 LEU QB 16 no 100.0 100.0 1.195 1.195 0.000 8 0 no 0.013 0 0
1 34 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 35 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 VAL QG 8 no 100.0 100.0 1.191 1.191 0.000 10 0 no 0.000 0 0
1 37 LEU QB 19 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.151 0 0
1 37 LEU QD 4 no 0.0 0.0 0.000 0.177 0.177 16 12 yes 1.051 1 4
1 38 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 39 ASP QB 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.199 0 0
1 40 ARG QD 45 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.235 0 0
1 40 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 41 PHE QD 21 no 100.0 92.6 31.864 34.395 2.531 7 4 no 0.134 0 0
1 41 PHE QE 32 no 100.0 88.9 38.806 43.663 4.857 5 2 no 0.785 0 1
1 43 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QG 44 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 44 GLN QB 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 45 LYS QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 45 LYS QG 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.158 0 0
1 46 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 TYR QD 17 yes 100.0 100.0 16.098 16.101 0.003 8 2 no 0.134 0 0
1 46 TYR QE 72 yes 100.0 100.0 7.322 7.322 0.000 2 2 no 0.025 0 0
1 47 LEU QB 12 no 100.0 0.0 0.000 0.066 0.066 10 4 no 0.825 0 2
1 47 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 48 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QB 43 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.266 0 0
1 49 LEU QD 11 no 100.0 0.0 0.000 0.099 0.099 10 4 no 0.937 0 3
1 50 GLN QB 42 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.165 0 0
1 51 GLN QB 10 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.106 0 0
1 51 GLN QG 28 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.143 0 0
1 52 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 27 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.249 0 0
1 55 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 14 12 no 0.151 0 0
1 57 ASN QB 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.172 0 0
1 58 ILE QG 39 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.247 0 0
1 59 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 59 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 60 ASN QB 38 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
1 61 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 61 LEU QD 3 no 100.0 0.0 0.000 0.419 0.419 16 8 yes 1.062 1 11
1 62 SER QB 26 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.109 0 0
1 63 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 63 TYR QD 15 yes 100.0 100.0 20.236 20.236 0.000 9 0 no 0.000 0 0
1 63 TYR QE 7 yes 100.0 100.0 35.478 35.478 0.000 10 0 no 0.053 0 0
1 64 LYS QB 36 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.137 0 0
1 65 GLN QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.051 0 0
1 66 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QG 48 no 100.0 0.0 0.000 0.099 0.099 4 4 no 0.937 0 3
1 69 TRP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 71 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ASN QB 22 no 100.0 0.0 0.000 0.024 0.024 6 0 no 0.572 0 1
1 73 GLN QB 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 75 MET QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 76 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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