NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373898 |
1e0z   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e0z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 14.1
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 21.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.134
_Stereo_assign_list.Total_e_high_states 58.379
_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 VAL QG 20 no 90.0 92.4 2.109 2.283 0.174 9 0 yes 1.437 2 2
1 4 GLU QB 17 yes 90.0 85.2 1.068 1.254 0.186 10 0 yes 1.206 2 4
1 5 TYR QB 6 yes 100.0 100.0 0.479 0.479 0.000 14 0 no 0.031 0 0
1 6 LEU QD 1 no 70.0 66.3 3.137 4.732 1.595 18 3 yes 1.998 8 25
1 7 ASN QB 19 yes 90.0 86.8 0.999 1.151 0.152 9 0 no 0.988 0 4
1 7 ASN QD 60 no 25.0 95.6 0.014 0.014 0.001 3 0 no 0.062 0 0
1 8 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 11 LEU QD 24 no 80.0 66.8 5.800 8.681 2.882 8 3 yes 2.708 9 15
1 13 ASP QB 61 no 85.0 57.7 0.016 0.028 0.012 2 0 no 0.552 0 1
1 14 GLN QB 35 no 60.0 1.1 0.012 1.103 1.091 7 1 no 0.000 0 0
1 14 GLN QE 46 no 100.0 0.0 0.000 0.187 0.187 6 2 no 0.000 0 0
1 16 TRP QB 9 no 100.0 7.7 0.093 1.218 1.124 12 6 yes 2.022 8 8
1 17 ASP QB 23 no 100.0 100.0 0.543 0.543 0.000 8 0 no 0.010 0 0
1 19 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASP QB 34 no 5.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 23 LEU QB 43 no 70.0 36.0 0.147 0.407 0.261 6 0 yes 1.340 3 3
1 23 LEU QD 5 no 65.0 66.1 2.129 3.221 1.092 16 8 yes 2.204 20 30
1 24 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 26 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 32 LEU QB 22 no 90.0 100.0 0.193 0.193 0.000 8 0 no 0.029 0 0
1 32 LEU QD 45 yes 80.0 67.9 0.521 0.767 0.246 6 2 yes 1.698 1 5
1 33 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 34 GLY QA 31 no 100.0 100.0 1.949 1.950 0.001 7 0 no 0.060 0 0
1 37 TYR QB 14 no 100.0 96.9 4.153 4.287 0.134 11 1 no 0.032 0 0
1 38 GLY QA 42 no 100.0 100.0 0.024 0.024 0.000 6 0 no 0.312 0 0
1 40 MET QB 12 no 100.0 100.0 2.046 2.046 0.000 11 0 no 0.009 0 0
1 40 MET QG 58 no 40.0 79.6 0.099 0.124 0.025 3 0 no 0.603 0 1
1 42 VAL QG 7 no 65.0 21.6 0.871 4.029 3.158 12 0 yes 2.245 23 40
1 45 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 GLU QB 41 no 70.0 100.0 0.428 0.428 0.000 6 0 no 0.000 0 0
1 47 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 48 ILE QG 56 no 80.0 76.9 0.117 0.152 0.035 3 0 no 0.561 0 1
1 55 GLN QB 18 yes 100.0 100.0 0.107 0.107 0.000 9 0 no 0.000 0 0
1 55 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 TYR QB 3 yes 100.0 100.0 2.931 2.933 0.001 17 0 no 0.108 0 0
1 58 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 75 VAL QG 2 no 100.0 100.0 4.392 4.393 0.001 17 0 no 0.073 0 0
1 76 LYS QB 11 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 77 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 78 GLY QA 8 yes 100.0 93.6 0.223 0.238 0.015 12 2 no 0.410 0 0
1 80 ILE QG 40 no 100.0 100.0 0.332 0.332 0.000 6 0 no 0.000 0 0
1 81 ASP QB 39 yes 100.0 100.0 0.120 0.120 0.000 6 0 no 0.000 0 0
1 83 ASP QB 38 yes 85.0 89.0 0.163 0.183 0.020 6 0 no 0.568 0 1
1 92 GLU QB 52 no 40.0 100.0 0.044 0.044 0.000 4 0 no 0.000 0 0
1 93 VAL QG 21 no 35.0 52.4 0.410 0.782 0.372 8 0 yes 1.605 5 14
1 97 ASP QB 29 no 65.0 55.8 0.632 1.133 0.501 7 0 yes 1.562 13 13
1 98 VAL QG 16 no 40.0 24.4 0.258 1.057 0.800 10 0 yes 1.191 8 17
1 104 GLY QA 28 no 100.0 100.0 1.083 1.083 0.000 7 0 no 0.000 0 0
1 105 SER QB 37 no 15.0 36.4 0.024 0.065 0.041 6 0 no 0.726 0 1
1 110 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 111 VAL QG 4 no 95.0 18.6 0.064 0.342 0.279 17 2 no 0.842 0 2
1 112 LYS QB 27 no 100.0 100.0 2.547 2.548 0.000 7 0 no 0.025 0 0
1 113 ILE QG 47 no 100.0 100.0 1.435 1.435 0.000 5 0 no 0.046 0 0
1 114 VAL QG 15 no 45.0 72.2 1.221 1.692 0.470 10 0 yes 1.561 18 18
1 116 ASN QB 13 no 35.0 52.0 0.078 0.151 0.072 11 1 yes 1.132 2 3
1 116 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 119 HIS QB 10 no 10.0 34.7 0.032 0.091 0.060 11 0 no 0.782 0 1
1 122 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 123 LEU QB 25 no 55.0 100.0 0.083 0.083 0.000 7 0 no 0.000 0 0
1 123 LEU QD 36 no 40.0 16.7 0.029 0.176 0.147 6 0 no 0.898 0 5
1 124 GLN QE 62 no 20.0 100.0 0.089 0.089 0.000 1 0 no 0.000 0 0
1 125 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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