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 |
|
|
569118 |
2mbl   |
19404 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_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 0.196
_Stereo_assign_list.Total_e_high_states 132.014
_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 3 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 4 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.063 0 0
1 6 VAL QG 17 no 100.0 99.6 5.132 5.151 0.019 32 8 no 0.299 0 0
1 7 GLU QG 24 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.111 0 0
1 8 VAL QG 9 no 100.0 100.0 14.887 14.890 0.004 35 5 no 0.153 0 0
1 9 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.027 0 0
1 9 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 9 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 11 LYS QB 19 no 100.0 0.0 0.000 0.007 0.007 18 4 no 0.329 0 0
1 11 LYS QG 70 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.063 0 0
1 12 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 17 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 TYR QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QB 35 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.163 0 0
1 20 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 21 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 ARG QD 67 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.322 0 0
1 21 ARG QG 59 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.189 0 0
1 23 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 24 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLN QG 42 no 5.0 93.6 0.003 0.004 0.000 10 0 no 0.067 0 0
1 25 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 25 LEU QD 3 no 100.0 100.0 2.338 2.338 0.000 43 18 no 0.071 0 0
1 26 TYR QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 18 no 100.0 100.0 11.240 11.246 0.006 28 8 no 0.295 0 0
1 29 ARG QB 92 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.108 0 0
1 29 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.044 0 0
1 32 GLU QG 91 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.295 0 0
1 33 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.058 0 0
1 33 LEU QD 8 no 100.0 99.9 12.794 12.801 0.007 38 8 no 0.134 0 0
1 34 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 34 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.014 0 0
1 34 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.063 0 0
1 35 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 36 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.085 0 0
1 36 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 37 LEU QD 7 no 100.0 100.0 5.703 5.703 0.000 38 7 no 0.007 0 0
1 38 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 38 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.014 0 0
1 38 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.026 0 0
1 39 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 VAL QG 11 no 100.0 100.0 3.945 3.946 0.000 35 8 no 0.071 0 0
1 41 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 41 LEU QD 6 no 100.0 99.9 12.815 12.824 0.010 40 10 no 0.174 0 0
1 42 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 42 ASN QD 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.050 0 0
1 43 GLU QB 82 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.172 0 0
1 43 GLU QG 81 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.217 0 0
1 44 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 MET QB 103 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.131 0 0
1 45 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ASP QB 49 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.102 0 0
1 47 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 PRO QD 31 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.019 0 0
1 47 PRO QG 36 no 100.0 0.0 0.000 0.004 0.004 12 6 no 0.165 0 0
1 49 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.049 0 0
1 50 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 LEU QD 12 no 100.0 100.0 10.137 10.137 0.000 34 12 no 0.029 0 0
1 52 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 VAL QG 13 no 100.0 100.0 6.096 6.097 0.001 33 4 no 0.096 0 0
1 57 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 58 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.062 0 0
1 60 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 61 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.027 0 0
1 62 VAL QG 16 no 100.0 99.2 8.336 8.406 0.070 32 5 no 0.297 0 0
1 63 LYS QB 54 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.117 0 0
1 66 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 71 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 73 GLU QG 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 75 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 76 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.030 0 0
1 80 ILE QG 66 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.083 0 0
1 81 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 LEU QD 1 no 100.0 100.0 8.806 8.807 0.000 47 10 no 0.055 0 0
1 82 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 83 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 VAL QG 5 no 100.0 100.0 8.768 8.768 0.000 41 7 no 0.000 0 0
1 87 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 87 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 88 LEU QD 2 no 100.0 100.0 4.559 4.560 0.001 44 14 no 0.108 0 0
1 90 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.029 0 0
1 91 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 94 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 14 no 100.0 100.0 9.465 9.465 0.000 33 6 no 0.039 0 0
1 97 TRP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 100 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 VAL QG 15 no 100.0 100.0 3.868 3.868 0.000 32 5 no 0.039 0 0
1 104 VAL QG 4 no 100.0 99.8 1.438 1.440 0.002 42 7 no 0.103 0 0
1 105 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QD 10 no 75.0 98.1 1.081 1.102 0.021 35 6 no 0.225 0 0
1 109 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 111 VAL QG 29 no 55.0 100.0 0.021 0.021 0.000 12 4 no 0.000 0 0
1 112 ASP QB 44 no 5.0 10.0 0.000 0.001 0.001 10 4 no 0.137 0 0
1 113 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 113 LEU QD 28 no 100.0 99.8 0.386 0.387 0.001 12 4 no 0.121 0 0
1 114 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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