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 |
|
|
646890 |
6y8v   |
34494 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6y8v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_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 0.025
_Stereo_assign_list.Total_e_high_states 20.270
_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 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 6 CYS QB 52 no 90.0 99.9 0.304 0.305 0.000 7 0 no 0.057 0 0
1 7 MET QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QE 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 9 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 10 VAL QG 2 no 100.0 100.0 3.856 3.856 0.000 29 1 no 0.000 0 0
1 12 LEU QB 8 no 100.0 100.0 0.769 0.769 0.000 22 7 no 0.000 0 0
1 12 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.006 0 0
1 14 LYS QB 18 no 100.0 100.0 0.194 0.194 0.000 15 0 no 0.000 0 0
1 14 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASP QB 64 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.110 0 0
1 17 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 51 no 100.0 99.9 0.562 0.563 0.000 7 0 no 0.036 0 0
1 19 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 20 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.006 0 0
1 21 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ILE QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 23 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 25 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 26 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 26 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.019 0 0
1 27 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 125 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 28 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 29 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.022 0 0
1 36 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 22 2 no 0.000 0 0
1 40 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 LEU QD 10 no 0.0 0.0 0.000 0.000 0.000 22 8 no 0.049 0 0
1 42 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 HIS QB 20 no 100.0 100.0 0.203 0.203 0.000 15 2 no 0.000 0 0
1 47 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 48 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 22 no 100.0 100.0 1.422 1.422 0.000 15 4 no 0.000 0 0
1 50 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 52 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 54 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 57 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.009 0 0
1 58 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 58 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 63 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 64 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 65 ILE QG 32 no 100.0 99.9 2.675 2.677 0.002 10 0 no 0.064 0 0
1 66 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 66 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 69 ASN QB 83 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.115 0 0
1 69 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 70 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 CYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
2 9 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 10 VAL QG 1 no 100.0 100.0 4.015 4.015 0.000 29 1 no 0.020 0 0
2 12 LEU QB 7 no 100.0 100.0 0.775 0.775 0.000 22 7 no 0.000 0 0
2 12 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.011 0 0
2 14 LYS QB 17 no 100.0 100.0 0.192 0.192 0.000 15 0 no 0.000 0 0
2 14 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 ASP QB 58 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.118 0 0
2 17 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 GLY QA 50 no 100.0 99.9 0.595 0.596 0.001 7 0 no 0.036 0 0
2 19 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.001 0 0
2 21 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
2 23 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
2 25 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
2 26 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
2 26 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.027 0 0
2 27 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
2 29 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.022 0 0
2 36 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 37 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 22 2 no 0.000 0 0
2 40 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 40 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.047 0 0
2 42 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 43 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
2 45 HIS QB 19 no 100.0 100.0 0.204 0.204 0.000 15 2 no 0.000 0 0
2 47 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 48 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
2 48 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 48 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 LEU QB 21 no 100.0 100.0 1.514 1.514 0.000 15 4 no 0.000 0 0
2 50 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.011 0 0
2 52 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 53 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 54 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
2 54 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
2 54 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 56 ASP QB 29 no 90.0 99.7 0.228 0.229 0.001 11 0 no 0.054 0 0
2 57 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
2 58 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 58 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 62 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
2 63 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
2 64 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 64 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 65 ILE QG 30 no 100.0 99.9 2.366 2.369 0.003 10 0 no 0.071 0 0
2 66 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
2 66 GLU QG 37 no 100.0 100.0 0.369 0.369 0.000 8 0 no 0.021 0 0
2 68 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
2 69 ASN QB 73 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.141 0 0
2 69 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0
2 70 ARG 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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