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 |
|
|
629416 |
6emp   |
34180 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6emp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 0.161
_Stereo_assign_list.Total_e_high_states 61.356
_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 7 GLU QB 129 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 10 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.051 0 0
1 13 ARG QG 71 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.042 0 0
1 14 LEU QB 20 no 100.0 100.0 0.938 0.938 0.000 13 4 no 0.000 0 0
1 14 LEU QD 4 no 97.5 0.0 0.000 0.029 0.029 28 12 no 0.260 0 0
1 15 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 15 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 16 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ILE QG 30 no 100.0 100.0 0.512 0.512 0.000 11 0 no 0.000 0 0
1 18 HIS QB 31 no 100.0 100.0 3.378 3.378 0.000 11 2 no 0.000 0 0
1 20 GLU QB 26 no 100.0 100.0 1.356 1.357 0.001 12 0 no 0.059 0 0
1 20 GLU QG 46 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.076 0 0
1 21 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 22 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 23 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 23 ASN QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 24 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QB 8 no 100.0 100.0 1.993 1.993 0.000 20 4 no 0.003 0 0
1 25 LEU QD 2 no 82.5 0.0 0.000 0.024 0.024 42 14 no 0.226 0 0
1 26 LYS QB 13 no 100.0 100.0 1.447 1.447 0.000 15 4 no 0.031 0 0
1 26 LYS QG 18 no 100.0 100.0 1.145 1.145 0.000 13 0 no 0.016 0 0
1 27 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 28 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 30 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 LEU QD 5 no 97.5 0.0 0.000 0.017 0.017 26 12 no 0.226 0 0
1 31 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 VAL QG 17 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.156 0 0
1 33 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 34 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 35 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 36 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 39 LEU QB 16 no 100.0 100.0 2.262 2.262 0.000 14 4 no 0.032 0 0
1 39 LEU QD 1 no 100.0 100.0 32.729 32.739 0.010 45 8 no 0.101 0 0
1 40 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 41 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 42 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 42 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.059 0 0
1 45 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 45 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.014 0 0
1 46 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 6 no 0.0 0.0 0.000 0.032 0.032 24 4 no 0.260 0 0
1 50 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 53 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 53 GLN QG 10 no 100.0 100.0 0.447 0.447 0.000 17 2 no 0.017 0 0
1 54 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 54 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 55 HIS QB 32 no 100.0 100.0 1.716 1.716 0.000 10 0 no 0.032 0 0
1 58 MET QB 42 no 100.0 100.0 1.343 1.343 0.000 8 0 no 0.000 0 0
1 58 MET QG 19 no 100.0 100.0 2.232 2.232 0.000 13 2 no 0.019 0 0
1 59 ILE QG 24 no 100.0 99.8 0.812 0.814 0.002 12 0 no 0.066 0 0
1 62 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 62 LEU QD 36 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.039 0 0
1 63 LYS QB 23 no 100.0 100.0 0.158 0.158 0.000 12 0 no 0.015 0 0
1 63 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 64 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 67 ARG QG 87 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 68 PHE QB 9 no 100.0 100.0 1.580 1.580 0.000 17 0 no 0.000 0 0
1 69 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 69 LYS QG 22 no 100.0 99.9 1.017 1.018 0.001 12 0 no 0.079 0 0
1 70 VAL QG 12 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.127 0 0
1 71 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 72 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 73 VAL QG 29 no 0.0 0.0 0.000 0.001 0.001 12 8 no 0.065 0 0
1 74 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 MET QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 75 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 76 GLU QB 34 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.065 0 0
1 76 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 77 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.054 0 0
1 77 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.025 0 0
1 77 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 MET QG 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.076 0 0
1 81 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.107 0 0
1 82 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASN QB 81 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 83 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 84 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 84 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASN QD 110 yes 100.0 100.0 0.878 0.878 0.000 2 0 no 0.020 0 0
1 88 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 88 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 89 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 90 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 93 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASP QB 108 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.250 0 0
1 98 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 102 LEU QB 107 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.167 0 0
1 102 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 105 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 114 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 116 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 PRO QD 73 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 119 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.068 0 0
1 119 LEU QD 7 no 0.0 0.0 0.000 0.016 0.016 22 6 no 0.256 0 0
1 122 LEU QB 11 no 100.0 100.0 0.842 0.842 0.000 17 4 no 0.025 0 0
1 122 LEU QD 3 no 100.0 0.0 0.000 0.004 0.004 28 4 no 0.193 0 0
1 124 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 132 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 134 GLY QA 14 no 100.0 100.0 4.151 4.153 0.001 14 4 no 0.053 0 0
1 135 PHE QB 100 no 100.0 100.0 0.259 0.259 0.000 2 0 no 0.000 0 0
1 136 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 137 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 139 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
stop_
save_
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