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 |
|
|
378247 |
1gya   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gya
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 5.2
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 2.050
_Stereo_assign_list.Total_e_high_states 11.678
_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 2 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 ASN QD 76 yes 100.0 100.0 0.164 0.164 0.000 1 0 no 0.000 0 0
1 7 LEU QB 15 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 7 LEU QD 29 no 61.1 35.0 0.556 1.590 1.033 5 0 yes 1.685 11 11
1 8 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.006 0 0
1 10 TRP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 28 no 72.2 15.7 0.063 0.401 0.338 5 0 yes 1.164 3 7
1 13 LEU QD 6 no 5.6 100.0 0.181 0.181 0.000 12 1 no 0.000 0 0
1 14 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASP QB 42 no 100.0 98.8 0.852 0.862 0.010 3 0 no 0.143 0 0
1 17 ILE QG 36 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.027 0 0
1 18 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 25 9 no 0.027 0 0
1 20 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QB 41 no 100.0 0.0 0.000 0.007 0.007 3 0 no 0.348 0 0
1 24 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 27 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.005 0 0
1 32 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.019 0 0
1 34 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 TRP QB 8 no 5.6 100.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 39 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 PHE QB 33 no 100.0 99.9 0.119 0.119 0.000 4 0 no 0.036 0 0
1 49 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 LYS QB 55 no 94.4 92.7 0.222 0.239 0.017 2 0 no 0.150 0 0
1 52 GLU QG 54 no 5.6 99.9 0.001 0.001 0.000 2 0 no 0.004 0 0
1 54 PHE QB 73 no 100.0 100.0 0.024 0.024 0.000 1 0 no 0.632 0 1
1 55 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ASP QB 21 yes 100.0 98.3 0.318 0.323 0.005 6 0 no 0.143 0 0
1 60 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 62 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 62 LEU QD 30 no 38.9 12.8 0.026 0.206 0.180 5 1 no 0.950 0 5
1 63 PHE QB 12 no 38.9 100.0 0.004 0.004 0.000 8 0 no 0.000 0 0
1 64 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 GLY QA 27 no 5.6 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 68 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.002 0 0
1 68 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 27 8 no 0.000 0 0
1 69 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 71 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 74 LYS QB 25 no 100.0 98.2 1.165 1.186 0.021 5 0 no 0.374 0 0
1 74 LYS QG 70 no 77.8 86.2 0.647 0.751 0.104 1 0 yes 1.216 1 2
1 77 ASP QB 24 no 100.0 95.5 0.709 0.742 0.033 5 0 no 0.335 0 0
1 78 GLN QE 46 no 11.1 81.7 0.004 0.005 0.001 3 1 no 0.108 0 0
1 79 ASP QB 11 no 66.7 24.0 0.079 0.331 0.251 8 0 yes 1.066 2 6
1 81 TYR QB 7 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.084 0 0
1 82 LYS QB 39 no 22.2 98.9 0.002 0.002 0.000 3 0 no 0.012 0 0
1 83 VAL QG 3 no 100.0 100.0 1.450 1.450 0.000 21 0 no 0.000 0 0
1 84 SER QB 23 no 83.3 100.0 0.223 0.223 0.000 5 0 no 0.012 0 0
1 86 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 87 ASP QB 37 no 100.0 99.8 1.385 1.388 0.003 3 0 no 0.096 0 0
1 89 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 VAL QG 9 no 72.2 100.0 0.074 0.074 0.000 10 0 no 0.000 0 0
1 94 LEU QB 68 no 94.4 99.3 0.124 0.125 0.001 1 0 no 0.075 0 0
1 94 LEU QD 16 no 11.1 83.0 0.007 0.008 0.001 8 2 no 0.161 0 0
1 95 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ILE QG 31 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 98 PHE QB 5 no 100.0 0.0 0.000 0.003 0.003 14 2 no 0.147 0 0
1 99 ASP QB 66 no 77.8 99.6 0.086 0.086 0.000 1 0 no 0.067 0 0
1 100 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QB 4 no 100.0 99.8 1.141 1.144 0.003 14 1 no 0.108 0 0
1 101 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 103 GLN QB 22 no 0.0 0.0 0.000 0.007 0.007 5 0 no 0.261 0 0
1 104 GLU QB 45 no 100.0 0.0 0.000 0.028 0.028 3 1 no 0.284 0 0
1 104 GLU QG 65 no 5.6 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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