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 |
|
|
459968 |
1x43   |
11209 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x43
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 0.017
_Stereo_assign_list.Total_e_high_states 417.021
_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 10 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 11 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QG 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.112 0 0
1 13 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.001 0 0
1 18 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 19 LYS QB 51 no 100.0 100.0 1.992 1.992 0.000 11 2 no 0.019 0 0
1 19 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 19 LYS QG 40 no 100.0 100.0 1.010 1.010 0.000 14 1 no 0.015 0 0
1 21 ARG QB 19 no 100.0 99.9 1.107 1.108 0.001 22 10 no 0.140 0 0
1 21 ARG QD 50 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.140 0 0
1 22 VAL QG 2 no 100.0 100.0 38.074 38.074 0.000 39 11 no 0.011 0 0
1 23 LEU QB 36 no 100.0 100.0 2.924 2.924 0.000 15 3 no 0.005 0 0
1 23 LEU QD 4 no 100.0 100.0 40.267 40.267 0.000 36 13 no 0.006 0 0
1 24 TYR QB 44 no 100.0 100.0 2.914 2.914 0.000 13 1 no 0.001 0 0
1 25 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 26 TYR QB 12 no 100.0 100.0 3.996 3.996 0.000 25 7 no 0.008 0 0
1 27 ASP QB 75 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 30 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 30 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.049 0 0
1 31 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QB 32 no 100.0 100.0 0.904 0.904 0.000 16 0 no 0.030 0 0
1 33 GLU QG 7 no 100.0 100.0 4.754 4.754 0.000 32 4 no 0.044 0 0
1 34 LEU QB 26 no 100.0 99.9 5.437 5.441 0.005 20 8 no 0.077 0 0
1 34 LEU QD 1 no 100.0 100.0 10.913 10.913 0.000 42 21 no 0.012 0 0
1 35 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 36 LEU QD 6 no 100.0 100.0 35.806 35.806 0.000 35 10 no 0.005 0 0
1 37 LEU QB 35 no 100.0 100.0 1.818 1.818 0.000 16 10 no 0.013 0 0
1 37 LEU QD 54 no 100.0 100.0 9.983 9.983 0.000 11 5 no 0.008 0 0
1 39 ASP QB 59 no 100.0 100.0 0.754 0.754 0.000 9 0 no 0.000 0 0
1 40 GLU QB 31 no 100.0 100.0 1.395 1.395 0.000 17 5 no 0.009 0 0
1 40 GLU QG 29 no 100.0 100.0 1.114 1.114 0.000 19 6 no 0.013 0 0
1 41 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 ILE QG 60 no 100.0 100.0 2.423 2.423 0.000 9 1 no 0.000 0 0
1 44 VAL QG 5 no 100.0 100.0 35.491 35.491 0.000 35 7 no 0.008 0 0
1 45 PHE QB 33 no 100.0 100.0 2.033 2.033 0.000 16 6 no 0.026 0 0
1 47 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.011 0 0
1 48 VAL QG 41 no 100.0 100.0 7.341 7.341 0.000 14 4 no 0.017 0 0
1 49 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.013 0 0
1 50 MET QB 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 50 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.019 0 0
1 51 ASP QB 45 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.126 0 0
1 52 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 53 ASP QB 43 no 100.0 100.0 0.733 0.733 0.000 13 0 no 0.000 0 0
1 54 TRP QB 9 no 100.0 100.0 7.103 7.103 0.000 31 15 no 0.009 0 0
1 55 LEU QB 25 no 100.0 100.0 3.191 3.191 0.000 20 7 no 0.001 0 0
1 55 LEU QD 16 no 100.0 100.0 27.965 27.965 0.000 23 5 no 0.003 0 0
1 56 MET QB 28 no 100.0 100.0 1.782 1.782 0.000 19 4 no 0.026 0 0
1 56 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.013 0 0
1 57 GLY QA 34 no 100.0 100.0 3.537 3.537 0.000 16 7 no 0.011 0 0
1 58 GLU QB 15 no 100.0 100.0 0.804 0.804 0.000 23 3 no 0.006 0 0
1 58 GLU QG 30 no 100.0 100.0 1.177 1.177 0.000 17 0 no 0.007 0 0
1 59 ARG QB 48 no 100.0 100.0 1.702 1.702 0.000 12 3 no 0.032 0 0
1 59 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.003 0 0
1 59 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
1 59 ARG QH1 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 62 GLN QG 49 no 100.0 100.0 0.423 0.423 0.000 12 4 no 0.000 0 0
1 63 LYS QB 61 no 100.0 100.0 0.461 0.461 0.000 8 0 no 0.027 0 0
1 63 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLY QA 22 no 100.0 100.0 5.309 5.309 0.000 21 9 no 0.012 0 0
1 65 LYS QB 14 no 100.0 100.0 2.346 2.346 0.000 24 14 no 0.009 0 0
1 65 LYS QD 38 no 100.0 100.0 0.805 0.805 0.000 15 7 no 0.023 0 0
1 65 LYS QE 23 no 100.0 100.0 2.097 2.097 0.000 21 12 no 0.009 0 0
1 65 LYS QG 18 no 100.0 100.0 0.960 0.960 0.000 22 8 no 0.009 0 0
1 66 VAL QG 8 no 100.0 100.0 26.710 26.710 0.000 31 10 no 0.004 0 0
1 67 PRO QB 27 no 100.0 100.0 5.475 5.475 0.000 19 2 no 0.013 0 0
1 67 PRO QD 17 no 100.0 100.0 1.454 1.454 0.000 23 8 no 0.003 0 0
1 67 PRO QG 20 no 100.0 100.0 4.489 4.490 0.000 21 6 no 0.008 0 0
1 68 ILE QG 24 no 100.0 100.0 1.525 1.525 0.000 20 4 no 0.019 0 0
1 70 TYR QB 11 no 100.0 100.0 4.222 4.222 0.000 28 14 no 0.003 0 0
1 71 LEU QB 53 no 100.0 100.0 1.659 1.659 0.000 11 4 no 0.004 0 0
1 71 LEU QD 3 no 100.0 100.0 50.569 50.569 0.000 39 15 no 0.008 0 0
1 72 GLU QB 21 no 100.0 100.0 4.982 4.982 0.000 21 8 no 0.004 0 0
1 72 GLU QG 37 no 100.0 100.0 1.743 1.743 0.000 15 5 no 0.003 0 0
1 73 LEU QB 52 no 100.0 100.0 1.586 1.586 0.000 11 4 no 0.003 0 0
1 73 LEU QD 13 no 100.0 100.0 10.732 10.732 0.000 24 7 no 0.002 0 0
1 74 LEU QB 68 no 100.0 100.0 0.276 0.276 0.000 6 2 no 0.000 0 0
1 74 LEU QD 10 no 100.0 100.0 28.738 28.738 0.000 28 12 no 0.004 0 0
1 77 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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