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 |
|
|
440331 |
2k8d   |
15941 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_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 0.177
_Stereo_assign_list.Total_e_high_states 2.969
_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 ARG QB 83 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.106 0 0
1 5 ILE QG 130 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.096 0 0
1 6 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QB 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 9 SER QB 21 no 0.0 0.0 0.000 0.006 0.006 8 4 no 0.092 0 0
1 10 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QB 10 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.066 0 0
1 12 LYS QD 42 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.082 0 0
1 12 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QB 126 no 95.0 99.6 0.016 0.016 0.000 2 0 no 0.029 0 0
1 14 ARG QG 125 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.084 0 0
1 15 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 MET QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 MET QG 122 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 18 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QB 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 19 GLU QG 78 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.094 0 0
1 20 ARG QB 41 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.110 0 0
1 20 ARG QD 5 no 0.0 0.0 0.000 0.005 0.005 14 8 no 0.110 0 0
1 20 ARG QG 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 21 ILE QG 35 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.085 0 0
1 22 GLU QB 121 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.085 0 0
1 23 LEU QB 8 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.084 0 0
1 23 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 26 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 9 no 0.0 0.0 0.000 0.007 0.007 12 8 no 0.093 0 0
1 28 TRP QB 20 no 100.0 100.0 0.028 0.028 0.000 8 4 no 0.000 0 0
1 29 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 29 ARG QG 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 30 GLU QB 119 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.080 0 0
1 30 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ILE QG 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 32 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 33 ASP QB 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.072 0 0
1 35 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QG 40 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.065 0 0
1 37 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QD 115 no 35.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 38 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 VAL QG 1 no 80.0 100.0 0.451 0.451 0.000 16 0 no 0.000 0 0
1 41 ARG QB 114 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.076 0 0
1 41 ARG QG 113 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.092 0 0
1 42 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 42 LYS QD 73 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.087 0 0
1 42 LYS QE 37 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.097 0 0
1 42 LYS QG 33 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.092 0 0
1 44 GLY QA 32 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.098 0 0
1 46 GLU QG 112 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 58 ASP QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 59 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.095 0 0
1 60 GLY QA 71 no 15.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 61 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 63 ARG QB 109 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 63 ARG QD 108 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.088 0 0
1 64 CYS QB 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 65 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 67 CYS QB 13 no 100.0 99.3 0.073 0.074 0.001 10 0 no 0.058 0 0
1 68 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 69 no 25.0 42.0 0.003 0.008 0.005 4 0 no 0.088 0 0
1 71 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 71 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 73 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 GLU QG 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.079 0 0
1 78 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 79 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 83 GLY QA 102 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.086 0 0
1 84 TRP QB 101 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.075 0 0
1 86 SER QB 65 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.074 0 0
1 87 PHE QB 29 no 65.0 95.1 0.094 0.099 0.005 6 0 no 0.094 0 0
1 88 TYR QB 64 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.085 0 0
1 89 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 91 VAL QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 SER QB 63 no 90.0 98.8 0.120 0.121 0.001 4 0 no 0.076 0 0
1 93 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 94 HIS QB 17 no 100.0 91.1 0.042 0.046 0.004 8 0 no 0.085 0 0
1 95 ASN QB 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.023 0 0
1 97 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 LYS QD 27 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0
1 98 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ARG QD 98 no 80.0 99.5 0.714 0.717 0.004 2 0 no 0.090 0 0
1 100 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ASP QB 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.079 0 0
1 104 LEU QB 26 no 55.0 100.0 0.037 0.037 0.000 6 0 no 0.000 0 0
1 104 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ARG QB 93 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.076 0 0
1 108 ARG QD 58 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.071 0 0
1 109 CYS QB 16 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.077 0 0
1 110 GLU QG 57 no 5.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 111 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 CYS QB 3 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.082 0 0
1 115 ARG QD 7 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.100 0 0
1 116 CYS QB 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 119 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0
1 120 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 124 PHE QB 91 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.082 0 0
1 125 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 126 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 127 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 130 PRO QB 52 no 100.0 100.0 0.141 0.141 0.000 4 0 no 0.000 0 0
1 130 PRO QD 51 no 85.0 100.0 0.071 0.071 0.000 4 0 no 0.000 0 0
1 130 PRO QG 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.073 0 0
1 132 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 133 LYS QB 49 no 80.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 133 LYS QD 48 no 90.0 99.4 0.396 0.398 0.002 4 0 no 0.094 0 0
1 134 ARG QG 23 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.088 0 0
1 135 TYR QB 47 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.082 0 0
1 136 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 MET QB 88 no 95.0 99.3 0.124 0.125 0.001 2 0 no 0.083 0 0
1 142 LEU QB 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 142 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 143 LYS QB 44 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 144 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 146 PRO QB 43 no 100.0 99.6 0.466 0.468 0.002 4 0 no 0.073 0 0
1 147 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 147 ARG QG 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 150 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
stop_
save_
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