NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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414058 |
2cqr   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cqr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 0.021
_Stereo_assign_list.Total_e_high_states 183.747
_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 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QG 68 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.134 0 0
1 13 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.055 0 0
1 19 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 20 PRO QB 66 no 100.0 100.0 2.026 2.026 0.000 4 0 no 0.007 0 0
1 20 PRO QD 31 no 100.0 100.0 1.672 1.672 0.000 14 6 no 0.085 0 0
1 21 TRP QB 29 no 100.0 100.0 1.698 1.698 0.000 14 3 no 0.005 0 0
1 23 GLN QG 65 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.187 0 0
1 24 ASN QB 33 no 100.0 100.0 0.797 0.797 0.000 13 0 no 0.022 0 0
1 24 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 25 GLN QB 12 no 100.0 100.0 1.848 1.848 0.000 23 4 no 0.005 0 0
1 25 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.011 0 0
1 26 GLN QB 37 no 100.0 100.0 3.337 3.337 0.000 12 3 no 0.007 0 0
1 26 GLN QE 32 no 100.0 100.0 0.569 0.569 0.000 14 10 no 0.000 0 0
1 27 LYS QD 49 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.070 0 0
1 27 LYS QG 27 no 100.0 100.0 1.648 1.648 0.000 16 3 no 0.005 0 0
1 28 LEU QB 18 no 100.0 100.0 2.218 2.218 0.000 20 9 no 0.011 0 0
1 28 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.005 0 0
1 29 LEU QB 14 no 100.0 100.0 0.422 0.422 0.000 22 9 no 0.005 0 0
1 29 LEU QD 1 no 100.0 100.0 28.765 28.765 0.000 61 16 no 0.023 0 0
1 30 GLU QB 39 no 100.0 100.0 3.447 3.447 0.000 10 1 no 0.003 0 0
1 30 GLU QG 8 no 100.0 100.0 4.936 4.936 0.000 26 12 no 0.002 0 0
1 31 LEU QB 52 no 100.0 100.0 1.016 1.016 0.000 7 2 no 0.000 0 0
1 31 LEU QD 11 no 100.0 100.0 14.972 14.972 0.000 24 11 no 0.007 0 0
1 33 LEU QB 26 no 100.0 100.0 3.791 3.791 0.000 16 3 no 0.000 0 0
1 33 LEU QD 4 no 100.0 100.0 7.667 7.667 0.000 31 6 no 0.007 0 0
1 34 GLN QB 28 no 100.0 100.0 2.295 2.295 0.000 16 4 no 0.000 0 0
1 34 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 34 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 35 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 35 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 37 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 42 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 44 TRP QB 6 no 100.0 100.0 3.192 3.192 0.000 30 12 no 0.048 0 0
1 45 ASP QB 43 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.049 0 0
1 46 LYS QB 24 no 100.0 100.0 2.050 2.050 0.000 17 2 no 0.017 0 0
1 46 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.034 0 0
1 46 LYS QG 36 no 100.0 100.0 1.642 1.642 0.000 12 2 no 0.009 0 0
1 47 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.007 0 0
1 49 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 49 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 50 CYS QB 20 no 100.0 100.0 0.200 0.200 0.000 18 2 no 0.009 0 0
1 51 VAL QG 2 no 100.0 100.0 44.899 44.899 0.000 57 19 no 0.038 0 0
1 52 PRO QB 53 no 100.0 100.0 2.710 2.711 0.001 7 3 no 0.093 0 0
1 52 PRO QD 22 no 100.0 100.0 6.652 6.652 0.000 18 7 no 0.007 0 0
1 52 PRO QG 56 no 100.0 100.0 1.881 1.881 0.000 6 0 no 0.000 0 0
1 53 SER QB 51 no 0.0 0.0 0.000 0.000 0.000 8 6 no 0.077 0 0
1 54 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 54 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 54 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.002 0 0
1 55 SER QB 34 no 100.0 100.0 2.530 2.530 0.000 13 4 no 0.006 0 0
1 56 LYS QB 9 no 100.0 99.8 2.864 2.869 0.005 25 10 no 0.094 0 0
1 56 LYS QD 17 no 100.0 98.8 0.375 0.379 0.004 20 8 no 0.094 0 0
1 56 LYS QE 50 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.075 0 0
1 56 LYS QG 7 no 100.0 100.0 2.762 2.762 0.000 29 11 no 0.010 0 0
1 57 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 GLU QG 30 no 100.0 100.0 1.139 1.139 0.000 14 5 no 0.006 0 0
1 58 ASP QB 15 no 100.0 100.0 2.952 2.952 0.000 21 3 no 0.004 0 0
1 59 CYS QB 5 no 100.0 100.0 6.129 6.130 0.000 30 8 no 0.039 0 0
1 60 ILE QG 21 no 100.0 100.0 4.330 4.330 0.000 18 6 no 0.000 0 0
1 62 ARG QB 16 no 100.0 100.0 1.807 1.807 0.000 20 2 no 0.013 0 0
1 62 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 64 LYS QE 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 64 LYS QG 19 no 100.0 99.9 0.604 0.604 0.000 19 4 no 0.043 0 0
1 65 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 66 LEU QB 13 no 100.0 100.0 3.278 3.278 0.000 23 8 no 0.001 0 0
1 66 LEU QD 10 no 0.0 0.0 0.000 0.000 0.000 24 10 no 0.002 0 0
1 67 VAL QG 3 no 100.0 100.0 8.607 8.607 0.000 31 6 no 0.007 0 0
stop_
save_
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