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 |
|
|
454489 |
2yuw   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yuw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.151
_Stereo_assign_list.Total_e_high_states 276.339
_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 6 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 11 PRO QG 56 no 100.0 100.0 1.193 1.193 0.000 7 4 no 0.001 0 0
1 13 LEU QB 18 no 100.0 100.0 1.668 1.668 0.000 16 6 no 0.014 0 0
1 13 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 14 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 LEU QD 5 no 100.0 100.0 25.258 25.258 0.000 32 12 no 0.002 0 0
1 16 VAL QG 11 no 100.0 100.0 17.291 17.291 0.000 20 4 no 0.000 0 0
1 17 ASP QB 12 no 100.0 100.0 4.197 4.197 0.000 20 7 no 0.006 0 0
1 18 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 VAL QG 8 no 100.0 100.0 17.500 17.500 0.000 23 4 no 0.000 0 0
1 21 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 9 no 100.0 100.0 18.351 18.351 0.000 23 7 no 0.008 0 0
1 26 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 26 MET QG 16 no 100.0 100.0 0.875 0.875 0.000 17 12 no 0.002 0 0
1 27 ARG QB 13 no 100.0 100.0 0.529 0.529 0.000 20 11 no 0.001 0 0
1 27 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 28 TRP QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 ARG QD 91 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.070 0 0
1 29 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 30 PRO QD 27 no 100.0 98.3 0.117 0.119 0.002 13 4 no 0.103 0 0
1 30 PRO QG 119 no 100.0 100.0 0.749 0.749 0.000 2 0 no 0.000 0 0
1 31 PRO QB 35 no 100.0 100.0 0.846 0.846 0.000 11 0 no 0.000 0 0
1 31 PRO QD 14 no 100.0 100.0 1.481 1.481 0.000 18 8 no 0.009 0 0
1 32 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 HIS QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 39 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 LEU QD 7 no 100.0 100.0 9.699 9.700 0.000 25 12 no 0.089 0 0
1 40 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.026 0 0
1 41 GLY QA 22 no 100.0 100.0 2.658 2.658 0.000 15 8 no 0.000 0 0
1 42 TYR QB 36 no 100.0 99.9 3.851 3.854 0.003 11 4 no 0.249 0 0
1 42 TYR QE 95 no 95.0 96.7 4.152 4.293 0.141 3 1 yes 1.262 2 2
1 43 VAL QG 10 no 100.0 100.0 16.278 16.278 0.000 23 9 no 0.027 0 0
1 44 LEU QB 17 no 100.0 100.0 0.932 0.932 0.000 16 6 no 0.004 0 0
1 44 LEU QD 1 no 100.0 100.0 24.661 24.661 0.000 41 17 no 0.010 0 0
1 45 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.004 0 0
1 46 TYR QB 23 no 100.0 100.0 1.192 1.192 0.000 14 3 no 0.001 0 0
1 47 CYS QB 19 no 100.0 100.0 1.771 1.771 0.000 15 3 no 0.004 0 0
1 48 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 49 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TRP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 58 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 59 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QD 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 59 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 60 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 61 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 61 LEU QD 33 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.148 0 0
1 62 ILE QG 15 no 100.0 100.0 0.817 0.817 0.000 17 4 no 0.000 0 0
1 63 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 64 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 66 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.001 0 0
1 66 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 67 PHE QB 20 no 100.0 100.0 1.500 1.500 0.000 15 4 no 0.000 0 0
1 69 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LEU QB 26 no 100.0 100.0 0.648 0.648 0.000 14 11 no 0.000 0 0
1 72 LEU QD 6 no 100.0 100.0 24.691 24.691 0.000 31 13 no 0.008 0 0
1 73 PRO QB 71 no 100.0 100.0 1.877 1.877 0.000 5 0 no 0.004 0 0
1 73 PRO QD 21 no 100.0 100.0 0.901 0.901 0.000 15 6 no 0.036 0 0
1 73 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.020 0 0
1 77 LYS QG 24 no 100.0 100.0 0.828 0.828 0.000 14 4 no 0.009 0 0
1 78 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 PHE QB 30 no 100.0 100.0 0.913 0.913 0.000 12 3 no 0.000 0 0
1 80 VAL QG 4 no 100.0 100.0 26.100 26.100 0.000 33 12 no 0.017 0 0
1 81 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 81 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 82 VAL QG 3 no 100.0 100.0 16.598 16.598 0.000 34 20 no 0.011 0 0
1 83 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 83 LYS QE 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.027 0 0
1 83 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 VAL QG 34 no 100.0 100.0 6.131 6.131 0.000 11 0 no 0.001 0 0
1 86 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 86 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 92 GLU QB 66 no 100.0 100.0 0.977 0.977 0.000 6 4 no 0.000 0 0
1 92 GLU QG 44 no 100.0 100.0 3.370 3.370 0.000 9 4 no 0.000 0 0
1 93 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PRO QD 41 no 100.0 100.0 0.755 0.755 0.000 10 6 no 0.005 0 0
1 93 PRO QG 72 no 100.0 100.0 0.531 0.531 0.000 5 2 no 0.000 0 0
1 94 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 94 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 94 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 TYR QB 28 no 100.0 100.0 3.454 3.454 0.000 13 5 no 0.007 0 0
1 97 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 98 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 99 PRO QD 37 no 100.0 100.0 1.581 1.582 0.000 10 4 no 0.067 0 0
1 99 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ILE QG 43 no 95.0 100.0 1.040 1.040 0.000 9 2 no 0.002 0 0
1 101 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 101 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.020 0 0
1 102 VAL QG 2 no 100.0 100.0 26.735 26.735 0.000 35 8 no 0.008 0 0
1 103 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LYS QG 55 no 100.0 100.0 0.803 0.803 0.000 7 0 no 0.000 0 0
1 104 GLU QB 29 no 100.0 100.0 0.686 0.686 0.000 12 0 no 0.035 0 0
1 104 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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