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 |
|
|
644642 |
6sgo   |
34423 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6sgo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_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 0.095
_Stereo_assign_list.Total_e_high_states 0.095
_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 15 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 MET QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 16 VAL QG 109 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 18 ASP QB 51 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
1 19 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QD 10 no 95.0 0.0 0.000 0.001 0.001 10 4 no 0.049 0 0
1 21 VAL QG 12 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.087 0 0
1 22 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 23 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 24 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.062 0 0
1 25 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 30 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 31 LEU QB 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0
1 31 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 32 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 34 LYS QB 107 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.123 0 0
1 36 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QD 21 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.080 0 0
1 37 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 VAL QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 103 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.127 0 0
1 42 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 44 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 44 GLU QG 7 no 0.0 0.0 0.000 0.010 0.010 10 0 no 0.118 0 0
1 45 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 HIS QB 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 101 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.097 0 0
1 50 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 52 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 55 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 56 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TYR QB 20 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.097 0 0
1 58 VAL QG 1 no 100.0 0.0 0.000 0.003 0.003 20 8 no 0.095 0 0
1 59 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 61 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QE 2 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.069 0 0
1 63 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 68 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0
1 70 GLN QB 19 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.116 0 0
1 70 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 70 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 72 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 73 ARG QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 74 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QG 17 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.128 0 0
1 76 LEU QD 6 no 0.0 0.0 0.000 0.002 0.002 10 0 no 0.086 0 0
1 77 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 79 LYS QG 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 80 LEU QB 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 80 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 95 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.093 0 0
1 100 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 33 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.112 0 0
1 102 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.047 0 0
1 103 TRP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 104 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLN QE 30 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.199 0 0
1 109 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 109 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 113 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 113 GLN QE 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 114 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 TRP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 118 ASP QB 16 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.116 0 0
1 119 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 119 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 121 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.036 0 0
1 123 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 127 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 133 TRP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 VAL QG 5 no 100.0 0.0 0.000 0.017 0.017 10 0 no 0.160 0 0
1 138 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 140 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 MET QB 24 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 143 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 147 TYR QB 62 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.141 0 0
1 148 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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