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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451481 |
2row   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2row
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.561
_Stereo_assign_list.Total_e_high_states 83.886
_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 4 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 5 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 6 PRO QD 59 no 70.0 99.7 0.018 0.018 0.000 9 2 no 0.019 0 0
1 7 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 8 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 9 PRO QB 91 no 100.0 100.0 0.526 0.526 0.000 4 0 no 0.000 0 0
1 9 PRO QD 38 no 100.0 100.0 0.621 0.621 0.000 13 4 no 0.042 0 0
1 10 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.034 0 0
1 12 PRO QB 45 no 100.0 100.0 2.155 2.155 0.000 11 0 no 0.017 0 0
1 12 PRO QD 37 no 100.0 99.9 0.718 0.718 0.000 13 4 no 0.073 0 0
1 12 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 18 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 19 TYR QB 7 no 100.0 100.0 3.114 3.114 0.000 23 6 no 0.021 0 0
1 20 ILE QG 46 no 100.0 100.0 1.364 1.364 0.000 11 3 no 0.000 0 0
1 22 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LYS QB 29 no 100.0 100.0 4.592 4.592 0.000 15 2 no 0.022 0 0
1 23 LYS QG 39 no 100.0 99.9 0.307 0.308 0.000 12 0 no 0.034 0 0
1 24 GLY QA 77 no 100.0 98.8 0.362 0.366 0.004 6 4 no 0.078 0 0
1 25 HIS QB 64 no 100.0 100.0 1.683 1.683 0.000 7 0 no 0.009 0 0
1 26 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.009 0 0
1 26 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 27 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.023 0 0
1 28 ILE QG 20 no 100.0 0.0 0.000 0.002 0.002 18 8 no 0.054 0 0
1 29 PRO QB 30 no 100.0 99.8 1.831 1.836 0.004 14 2 no 0.067 0 0
1 29 PRO QD 12 no 100.0 100.0 1.379 1.379 0.000 21 4 no 0.026 0 0
1 29 PRO QG 52 no 100.0 100.0 1.084 1.084 0.000 10 1 no 0.000 0 0
1 31 LEU QB 23 no 100.0 100.0 1.941 1.941 0.000 17 10 no 0.010 0 0
1 31 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.003 0 0
1 32 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.034 0 0
1 35 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 35 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.034 0 0
1 37 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 38 CYS QB 54 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.040 0 0
1 39 GLU QB 57 no 100.0 100.0 2.169 2.169 0.000 9 0 no 0.013 0 0
1 39 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 41 CYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 43 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 PRO QB 80 no 100.0 100.0 2.069 2.069 0.000 5 0 no 0.010 0 0
1 44 PRO QD 53 no 85.0 100.0 0.151 0.151 0.000 10 2 no 0.000 0 0
1 44 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 45 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.027 0 0
1 45 LEU QD 2 no 100.0 0.0 0.000 0.003 0.003 36 10 no 0.117 0 0
1 46 TRP QB 49 no 100.0 100.0 2.028 2.028 0.000 10 0 no 0.019 0 0
1 47 HIS QB 40 no 100.0 100.0 2.553 2.553 0.000 12 2 no 0.006 0 0
1 48 MET QB 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.061 0 0
1 48 MET QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 49 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 50 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.013 0 0
1 51 PRO QB 6 no 100.0 100.0 6.187 6.188 0.000 24 10 no 0.032 0 0
1 51 PRO QD 15 no 100.0 100.0 1.609 1.609 0.000 19 4 no 0.013 0 0
1 52 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 PRO QG 56 no 90.0 97.2 0.027 0.028 0.001 9 0 no 0.034 0 0
1 53 PRO QB 27 no 100.0 100.0 8.041 8.041 0.000 16 5 no 0.015 0 0
1 53 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QB 10 no 100.0 100.0 2.608 2.609 0.000 22 7 no 0.040 0 0
1 55 LEU QD 1 no 100.0 100.0 4.409 4.409 0.000 71 29 no 0.000 0 0
1 56 GLU QB 24 no 100.0 100.0 1.624 1.624 0.000 16 2 no 0.000 0 0
1 56 GLU QG 8 no 100.0 100.0 2.012 2.012 0.000 22 3 no 0.018 0 0
1 57 CYS QB 4 no 100.0 100.0 1.217 1.217 0.000 24 4 no 0.017 0 0
1 58 ARG QB 36 no 100.0 100.0 0.182 0.182 0.000 13 4 no 0.000 0 0
1 58 ARG QD 5 no 100.0 100.0 3.031 3.031 0.000 24 10 no 0.005 0 0
1 58 ARG QG 9 no 100.0 100.0 1.200 1.200 0.000 22 4 no 0.004 0 0
1 59 ARG QB 16 no 100.0 100.0 1.670 1.670 0.000 19 6 no 0.029 0 0
1 60 CYS QB 22 no 100.0 99.6 0.895 0.899 0.004 17 6 no 0.105 0 0
1 62 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 63 LYS QE 71 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 63 LYS QG 14 no 100.0 100.0 2.061 2.061 0.000 20 9 no 0.012 0 0
1 64 CYS QB 60 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.051 0 0
1 65 HIS QB 32 no 100.0 29.0 0.217 0.747 0.530 13 0 yes 0.738 0 20
1 66 LYS QB 3 no 100.0 100.0 0.844 0.844 0.000 27 10 no 0.021 0 0
1 66 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 66 LYS QG 19 no 100.0 100.0 1.675 1.675 0.000 18 8 no 0.021 0 0
1 68 HIS QB 11 no 100.0 100.0 0.579 0.579 0.000 21 4 no 0.006 0 0
1 69 MET QB 25 no 100.0 100.0 0.444 0.444 0.000 16 3 no 0.000 0 0
1 70 ASP QB 26 no 100.0 100.0 0.821 0.821 0.000 16 4 no 0.008 0 0
1 71 LYS QB 35 no 100.0 100.0 2.866 2.866 0.000 13 4 no 0.000 0 0
1 71 LYS QG 34 no 100.0 100.0 0.619 0.619 0.000 13 4 no 0.004 0 0
1 72 LYS QB 67 no 100.0 100.0 0.490 0.490 0.000 6 0 no 0.007 0 0
1 73 GLU QG 17 no 100.0 100.0 0.526 0.526 0.000 18 6 no 0.009 0 0
1 74 GLU QB 79 no 100.0 100.0 1.760 1.760 0.000 5 0 no 0.000 0 0
1 74 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 75 ILE QG 28 no 100.0 100.0 2.377 2.377 0.000 15 2 no 0.009 0 0
1 76 ILE QG 33 no 65.0 100.0 0.018 0.018 0.000 13 4 no 0.000 0 0
1 78 PRO QB 51 no 100.0 100.0 1.057 1.057 0.000 10 1 no 0.000 0 0
1 78 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 78 PRO QG 58 no 100.0 100.0 0.277 0.277 0.000 9 1 no 0.000 0 0
1 79 CYS QB 21 no 100.0 99.5 1.084 1.090 0.005 17 4 no 0.078 0 0
1 80 LYS QB 47 no 100.0 100.0 0.231 0.231 0.000 10 0 no 0.000 0 0
1 80 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 83 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 84 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
stop_
save_
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