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 |
|
|
602863 |
2n53   |
25692 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n53
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 0.052
_Stereo_assign_list.Total_e_high_states 27.860
_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 24 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 89 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 31 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 34 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 49 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 51 TYR QB 2 no 100.0 100.0 2.268 2.268 0.000 14 0 no 0.042 0 0
1 52 MET QB 80 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 53 LEU QB 27 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.151 0 0
1 53 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.123 0 0
1 54 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.087 0 0
1 56 VAL QG 12 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.094 0 0
1 57 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 58 SER QB 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.188 0 0
1 61 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 62 ILE QG 3 no 100.0 100.0 2.128 2.129 0.000 13 0 no 0.029 0 0
1 63 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 64 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 66 ASN QD 28 no 100.0 100.0 1.456 1.456 0.000 6 3 no 0.010 0 0
1 68 TYR QB 32 no 100.0 100.0 0.537 0.537 0.000 5 0 no 0.017 0 0
1 69 GLU QB 11 no 100.0 100.0 2.046 2.046 0.000 10 0 no 0.000 0 0
1 69 GLU QG 6 no 100.0 100.0 1.533 1.533 0.000 12 3 no 0.017 0 0
1 70 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 71 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 TYR QB 5 no 100.0 100.0 2.677 2.677 0.000 12 0 no 0.010 0 0
1 75 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QG 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 76 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 78 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 79 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 TYR QB 60 no 100.0 100.0 0.837 0.837 0.000 3 0 no 0.001 0 0
1 82 ASN QD 59 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.021 0 0
1 83 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
1 83 GLN QE 8 no 0.0 0.0 0.000 0.001 0.001 12 8 no 0.090 0 0
1 83 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 19 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.095 0 0
1 85 TYR QB 10 no 100.0 99.7 4.163 4.173 0.011 10 0 no 0.438 0 0
1 94 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 95 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 96 ASN QB 25 no 100.0 100.0 0.940 0.940 0.000 6 0 no 0.024 0 0
1 102 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 103 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 104 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 107 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 108 LYS QB 45 no 100.0 100.0 0.626 0.626 0.000 4 0 no 0.000 0 0
1 108 LYS QG 14 no 100.0 99.8 1.032 1.034 0.002 9 0 no 0.086 0 0
1 109 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLN QE 68 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.322 0 0
1 109 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 120 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 121 PHE QB 9 no 100.0 99.9 3.182 3.187 0.004 10 0 no 0.178 0 0
1 123 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 125 ASP QB 4 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.068 0 0
1 126 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 127 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 132 VAL QG 1 no 100.0 0.0 0.000 0.009 0.009 18 0 no 0.376 0 0
1 133 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 135 GLN QB 17 no 100.0 100.0 0.626 0.626 0.000 8 0 no 0.021 0 0
1 135 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 135 GLN QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 137 CYS QB 15 no 100.0 100.0 0.689 0.689 0.000 8 0 no 0.026 0 0
1 140 GLN QB 13 no 100.0 99.8 1.197 1.200 0.002 9 0 no 0.079 0 0
1 140 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 140 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 TYR QB 20 no 100.0 100.0 1.196 1.196 0.000 7 0 no 0.035 0 0
1 142 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 145 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 TYR QB 31 no 100.0 100.0 0.383 0.383 0.000 5 0 no 0.000 0 0
1 150 GLN QB 30 no 100.0 100.0 0.290 0.290 0.000 5 0 no 0.000 0 0
1 151 ARG QB 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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