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 |
|
|
544780 |
2ltm   |
18489 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ltm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 0.160
_Stereo_assign_list.Total_e_high_states 131.077
_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 11 MET QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 MET QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PHE QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 14 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 16 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLN QE 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 PRO QD 63 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.229 0 0
1 19 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QB 62 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.115 0 0
1 22 ASN QD 79 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.198 0 0
1 23 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 24 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 24 LEU QD 4 no 100.0 100.0 11.504 11.504 0.000 50 10 no 0.058 0 0
1 25 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 25 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.039 0 0
1 25 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 26 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 27 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.064 0 0
1 28 PRO QB 97 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0
1 28 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 28 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.054 0 0
1 30 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 30 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 30 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 31 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 VAL QG 11 no 100.0 100.0 14.554 14.557 0.003 41 11 no 0.119 0 0
1 33 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 33 LEU QD 3 no 100.0 99.7 6.696 6.716 0.021 51 16 no 0.249 0 0
1 34 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 MET QB 17 no 100.0 0.0 0.000 0.001 0.001 18 6 no 0.097 0 0
1 38 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 39 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 41 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 43 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 47 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.039 0 0
1 48 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.082 0 0
1 50 PRO QB 68 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.074 0 0
1 50 PRO QD 59 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.112 0 0
1 50 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 51 LEU QD 1 no 100.0 100.0 19.358 19.358 0.000 66 20 no 0.048 0 0
1 53 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 53 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 54 GLN QG 15 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 55 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 55 LEU QD 9 no 100.0 100.0 5.312 5.312 0.000 43 15 no 0.000 0 0
1 56 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 57 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 57 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.040 0 0
1 61 VAL QG 8 no 100.0 100.0 5.986 5.986 0.000 44 6 no 0.000 0 0
1 62 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 62 LYS QD 111 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.231 0 0
1 62 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 63 SER QB 34 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.074 0 0
1 64 VAL QG 5 no 100.0 100.0 6.983 6.985 0.002 50 11 no 0.123 0 0
1 65 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 PHE QB 23 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.097 0 0
1 67 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 68 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 68 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 70 SER QB 22 no 0.0 0.0 0.000 0.001 0.001 14 8 no 0.064 0 0
1 71 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 73 VAL QG 7 no 100.0 100.0 10.383 10.383 0.000 46 17 no 0.000 0 0
1 75 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 75 LYS QD 42 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.086 0 0
1 75 LYS QE 41 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.190 0 0
1 76 GLU QG 85 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.155 0 0
1 77 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASN QD 67 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.093 0 0
1 78 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.064 0 0
1 79 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 LEU QB 24 no 100.0 0.0 0.000 0.001 0.001 14 10 no 0.086 0 0
1 80 LEU QD 10 no 100.0 98.1 4.418 4.504 0.086 42 13 no 0.393 0 0
1 81 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 82 TRP QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 83 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 84 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 84 LEU QD 14 no 100.0 100.0 4.294 4.294 0.000 23 9 no 0.000 0 0
1 85 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 85 LEU QD 2 no 100.0 100.0 10.927 10.929 0.002 55 15 no 0.142 0 0
1 86 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.069 0 0
1 86 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.067 0 0
1 86 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.064 0 0
1 87 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.069 0 0
1 87 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASP QB 33 no 100.0 0.0 0.000 0.011 0.011 10 0 no 0.205 0 0
1 89 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 90 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 93 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 94 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 94 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 97 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 99 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 100 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 101 LEU QD 12 no 100.0 100.0 7.354 7.355 0.001 39 12 no 0.091 0 0
1 102 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 102 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.044 0 0
1 103 LEU QD 6 no 100.0 100.0 7.370 7.372 0.002 49 15 no 0.114 0 0
1 104 VAL QG 13 no 100.0 100.0 15.779 15.782 0.003 34 8 no 0.123 0 0
1 106 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 107 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
stop_
save_
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