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 |
|
|
405130 |
1x4y   |
11128 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x4y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 0.003
_Stereo_assign_list.Total_e_high_states 292.646
_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 7 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QB 51 no 100.0 100.0 3.600 3.600 0.000 12 2 no 0.011 0 0
1 8 PRO QG 48 no 100.0 100.0 3.470 3.470 0.000 12 0 no 0.009 0 0
1 9 VAL QG 30 no 100.0 100.0 4.730 4.730 0.000 15 2 no 0.021 0 0
1 12 PRO QB 54 no 100.0 100.0 2.457 2.457 0.000 11 1 no 0.002 0 0
1 12 PRO QD 74 no 100.0 100.0 2.210 2.210 0.000 8 0 no 0.000 0 0
1 14 ILE QG 73 no 100.0 100.0 0.888 0.888 0.000 8 0 no 0.000 0 0
1 16 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.002 0 0
1 18 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 VAL QG 4 no 100.0 100.0 45.113 45.113 0.000 29 6 no 0.007 0 0
1 21 ASN QB 57 no 100.0 100.0 1.722 1.722 0.000 11 3 no 0.003 0 0
1 21 ASN QD 56 no 100.0 100.0 1.501 1.501 0.000 11 3 no 0.000 0 0
1 22 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 22 GLU QG 37 no 100.0 100.0 1.190 1.190 0.000 14 2 no 0.012 0 0
1 25 ILE QG 14 no 100.0 100.0 2.425 2.425 0.000 18 2 no 0.005 0 0
1 27 LEU QB 25 no 100.0 100.0 0.717 0.717 0.000 16 4 no 0.000 0 0
1 27 LEU QD 2 no 100.0 100.0 38.348 38.348 0.000 40 11 no 0.009 0 0
1 28 LYS QB 8 no 100.0 100.0 1.056 1.056 0.000 21 10 no 0.016 0 0
1 28 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.016 0 0
1 28 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 28 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 29 TRP QB 29 no 100.0 100.0 1.284 1.284 0.000 15 2 no 0.008 0 0
1 30 MET QG 13 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.019 0 0
1 32 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 36 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 36 ASN QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 40 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 71 no 100.0 100.0 0.862 0.862 0.000 8 0 no 0.000 0 0
1 40 PRO QG 101 no 100.0 100.0 0.361 0.361 0.000 4 0 no 0.000 0 0
1 41 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 42 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 GLY QA 53 no 100.0 100.0 1.128 1.128 0.000 11 0 no 0.004 0 0
1 44 PHE QB 41 no 100.0 100.0 1.912 1.912 0.000 13 3 no 0.005 0 0
1 45 TYR QB 26 no 100.0 100.0 0.418 0.418 0.000 16 5 no 0.002 0 0
1 46 ILE QG 15 no 100.0 100.0 0.904 0.904 0.000 18 6 no 0.006 0 0
1 47 TYR QB 12 no 100.0 100.0 3.480 3.480 0.000 19 7 no 0.009 0 0
1 48 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 49 ARG QB 5 no 100.0 100.0 3.964 3.964 0.000 22 7 no 0.009 0 0
1 49 ARG QD 55 no 100.0 100.0 1.480 1.480 0.000 11 2 no 0.000 0 0
1 49 ARG QG 18 no 100.0 100.0 0.788 0.788 0.000 17 3 no 0.005 0 0
1 50 PRO QB 40 no 100.0 100.0 1.960 1.960 0.000 13 0 no 0.001 0 0
1 50 PRO QD 52 no 100.0 100.0 1.692 1.692 0.000 12 6 no 0.000 0 0
1 50 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ASP QB 84 no 100.0 100.0 1.741 1.741 0.000 7 0 no 0.005 0 0
1 55 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 59 TYR QB 43 no 100.0 100.0 1.989 1.989 0.000 13 4 no 0.009 0 0
1 60 LYS QB 32 no 100.0 99.9 0.980 0.980 0.001 14 0 no 0.085 0 0
1 60 LYS QG 63 no 100.0 99.9 0.622 0.622 0.000 9 0 no 0.061 0 0
1 61 LYS QB 6 no 100.0 100.0 1.738 1.738 0.000 21 8 no 0.000 0 0
1 61 LYS QD 44 no 100.0 100.0 1.815 1.815 0.000 13 7 no 0.002 0 0
1 61 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 61 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 62 ASP QB 23 no 100.0 100.0 1.075 1.075 0.000 16 1 no 0.003 0 0
1 63 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.014 0 0
1 64 VAL QG 1 no 100.0 100.0 46.457 46.457 0.000 44 15 no 0.015 0 0
1 65 GLU QB 59 no 100.0 100.0 2.579 2.579 0.000 10 2 no 0.000 0 0
1 66 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 68 ARG QB 36 no 100.0 100.0 0.888 0.888 0.000 14 2 no 0.027 0 0
1 68 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 68 ARG QG 10 no 100.0 100.0 0.675 0.675 0.000 20 4 no 0.035 0 0
1 69 TYR QB 67 no 100.0 100.0 1.152 1.152 0.000 8 0 no 0.001 0 0
1 70 TRP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 71 HIS QB 21 no 100.0 100.0 0.582 0.582 0.000 17 8 no 0.000 0 0
1 72 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.012 0 0
1 73 ILE QG 28 no 100.0 100.0 0.457 0.457 0.000 15 1 no 0.007 0 0
1 74 SER QB 46 no 100.0 100.0 1.050 1.050 0.000 12 0 no 0.006 0 0
1 76 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 LEU QD 3 no 100.0 100.0 30.606 30.606 0.000 36 4 no 0.004 0 0
1 77 GLN QB 38 no 100.0 100.0 1.068 1.068 0.000 14 4 no 0.005 0 0
1 77 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QB 33 no 100.0 100.0 2.451 2.451 0.000 14 1 no 0.008 0 0
1 78 PRO QD 65 no 100.0 100.0 0.762 0.762 0.000 9 4 no 0.000 0 0
1 78 PRO QG 81 no 100.0 100.0 1.221 1.221 0.000 8 3 no 0.007 0 0
1 79 GLU QB 58 no 100.0 100.0 3.927 3.927 0.000 10 0 no 0.002 0 0
1 79 GLU QG 16 no 100.0 100.0 3.602 3.602 0.000 17 2 no 0.011 0 0
1 81 SER QB 20 no 100.0 100.0 2.202 2.202 0.000 17 5 no 0.008 0 0
1 82 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 84 ILE QG 34 no 100.0 100.0 0.923 0.923 0.000 14 2 no 0.000 0 0
1 85 LYS QB 64 no 100.0 100.0 1.272 1.272 0.000 9 4 no 0.003 0 0
1 85 LYS QD 86 no 100.0 100.0 0.836 0.836 0.000 7 3 no 0.000 0 0
1 85 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 85 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 86 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 86 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0
1 87 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.016 0 0
1 89 PHE QB 42 no 100.0 100.0 0.360 0.360 0.000 13 4 no 0.000 0 0
1 90 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 91 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 GLU QG 19 no 100.0 100.0 0.309 0.309 0.000 17 4 no 0.007 0 0
1 95 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 96 GLU QB 93 no 100.0 100.0 2.418 2.418 0.000 5 0 no 0.003 0 0
1 96 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 97 PHE QB 85 no 100.0 100.0 1.465 1.465 0.000 7 2 no 0.000 0 0
1 99 ASN QB 76 no 100.0 99.9 0.527 0.527 0.000 8 1 no 0.081 0 0
1 99 ASN QD 11 no 100.0 100.0 1.458 1.458 0.000 19 0 no 0.003 0 0
1 100 VAL QG 7 no 100.0 100.0 32.636 32.636 0.000 21 9 no 0.006 0 0
1 101 MET QB 45 no 100.0 100.0 0.637 0.637 0.000 12 0 no 0.006 0 0
1 102 ILE QG 24 no 100.0 100.0 1.964 1.964 0.000 16 2 no 0.013 0 0
1 103 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.011 0 0
1 104 GLU QB 75 no 100.0 100.0 1.878 1.878 0.000 8 1 no 0.000 0 0
1 104 GLU QG 9 no 100.0 100.0 4.359 4.359 0.000 20 4 no 0.000 0 0
1 106 LYS QB 17 no 100.0 100.0 1.121 1.121 0.000 17 3 no 0.009 0 0
1 106 LYS QD 60 no 100.0 100.0 1.182 1.182 0.000 10 3 no 0.018 0 0
1 108 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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