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 |
|
|
509117 |
2ysm   |
11237 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ysm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_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 0.027
_Stereo_assign_list.Total_e_high_states 106.845
_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 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.048 0 0
1 9 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 10 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.044 0 0
1 12 VAL QG 19 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.083 0 0
1 13 CYS QB 80 no 100.0 100.0 0.625 0.625 0.000 5 0 no 0.000 0 0
1 14 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 16 PRO QB 55 no 100.0 100.0 0.934 0.934 0.000 7 2 no 0.043 0 0
1 16 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 17 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.061 0 0
1 20 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 LEU QD 52 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.121 0 0
1 22 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLN QG 13 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.176 0 0
1 23 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 CYS QB 6 no 100.0 100.0 0.602 0.602 0.000 21 2 no 0.019 0 0
1 28 CYS QB 54 no 100.0 100.0 1.254 1.254 0.000 7 0 no 0.000 0 0
1 29 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 30 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.048 0 0
1 30 GLN QE 48 no 100.0 100.0 0.628 0.628 0.000 8 2 no 0.004 0 0
1 30 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 31 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 32 TYR QB 8 no 100.0 100.0 0.916 0.916 0.000 19 4 no 0.016 0 0
1 33 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 34 GLY QA 11 no 100.0 100.0 4.283 4.283 0.000 17 0 no 0.027 0 0
1 35 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 MET QG 66 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.217 0 0
1 36 CYS QB 9 no 100.0 100.0 2.218 2.218 0.000 19 6 no 0.060 0 0
1 37 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 37 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.016 0 0
1 38 ASP QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 39 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 41 VAL QG 44 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.124 0 0
1 43 PRO QG 99 no 100.0 100.0 1.538 1.538 0.000 3 0 no 0.000 0 0
1 44 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.036 0 0
1 45 LYS QB 43 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.118 0 0
1 45 LYS QD 25 no 100.0 100.0 1.518 1.518 0.000 12 2 no 0.049 0 0
1 45 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 45 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 46 ARG QB 30 no 100.0 100.0 0.714 0.715 0.000 11 4 no 0.071 0 0
1 46 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.073 0 0
1 46 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 TRP QB 42 no 100.0 100.0 0.743 0.743 0.000 8 0 no 0.027 0 0
1 50 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 50 GLN QE 23 no 100.0 100.0 2.178 2.178 0.000 13 7 no 0.040 0 0
1 50 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 CYS QB 7 no 100.0 100.0 1.152 1.152 0.000 20 6 no 0.047 0 0
1 52 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.047 0 0
1 52 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 53 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 54 CYS QB 16 no 100.0 100.0 2.677 2.677 0.000 15 2 no 0.000 0 0
1 55 LYS QB 32 no 100.0 100.0 1.237 1.237 0.000 10 2 no 0.000 0 0
1 55 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 55 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 56 VAL QG 3 no 100.0 100.0 31.919 31.920 0.001 33 13 no 0.057 0 0
1 57 CYS QB 14 no 100.0 99.9 1.526 1.527 0.001 15 0 no 0.077 0 0
1 58 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 58 GLN QG 22 no 100.0 100.0 0.635 0.635 0.000 13 2 no 0.018 0 0
1 59 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 59 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.025 0 0
1 60 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 61 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.047 0 0
1 61 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 62 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 SER QB 31 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.080 0 0
1 65 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 66 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 68 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 70 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 34 14 no 0.116 0 0
1 71 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.028 0 0
1 72 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.047 0 0
1 75 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 76 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.006 0 0
1 77 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 77 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QG 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 78 GLY QA 12 no 100.0 100.0 2.704 2.704 0.000 17 2 no 0.009 0 0
1 79 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 80 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
1 83 CYS QB 17 no 100.0 100.0 1.689 1.689 0.000 15 4 no 0.000 0 0
1 84 LEU QB 37 no 100.0 100.0 0.447 0.447 0.000 9 3 no 0.000 0 0
1 84 LEU QD 1 no 100.0 100.0 29.383 29.384 0.001 35 10 no 0.081 0 0
1 85 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 PRO QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 10 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.124 0 0
1 88 MET QB 21 no 100.0 100.0 1.507 1.507 0.000 13 1 no 0.014 0 0
1 89 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 91 VAL QG 4 no 100.0 100.0 11.528 11.528 0.000 27 10 no 0.042 0 0
1 92 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.031 0 0
1 92 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 95 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 97 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 CYS QB 15 no 100.0 100.0 2.265 2.265 0.001 15 2 no 0.084 0 0
1 99 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 100 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 101 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 102 ARG QG 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.087 0 0
1 103 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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