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 |
|
|
396574 |
1sgo   |
6052 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sgo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 0.047
_Stereo_assign_list.Total_e_high_states 50.607
_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 32 ASP QB 66 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.048 0 0
1 33 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QD 24 no 20.0 98.7 0.098 0.099 0.001 6 2 no 0.085 0 0
1 40 VAL QG 13 no 100.0 99.9 0.254 0.255 0.000 14 2 no 0.021 0 0
1 41 VAL QG 17 no 100.0 100.0 0.143 0.143 0.000 8 0 no 0.013 0 0
1 43 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 16 no 95.0 100.0 0.322 0.322 0.000 10 5 no 0.006 0 0
1 45 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 45 LEU QD 37 no 85.0 100.0 0.199 0.199 0.000 3 0 no 0.020 0 0
1 48 VAL QG 7 no 100.0 100.0 4.766 4.768 0.002 17 1 no 0.071 0 0
1 49 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 50 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 51 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 26 no 55.0 99.8 0.177 0.177 0.000 5 0 no 0.054 0 0
1 54 SER QB 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0
1 55 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 57 LEU QD 1 no 100.0 97.9 0.995 1.016 0.021 24 1 no 0.182 0 0
1 58 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 59 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.052 0 0
1 63 VAL QG 3 no 100.0 100.0 2.922 2.923 0.001 22 4 no 0.052 0 0
1 67 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 68 VAL QG 14 no 100.0 100.0 0.128 0.128 0.000 11 3 no 0.005 0 0
1 69 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 55 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 76 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 CYS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 78 LEU QD 11 no 100.0 100.0 8.108 8.109 0.001 16 7 no 0.051 0 0
1 80 LEU QD 2 no 100.0 100.0 10.120 10.120 0.000 23 1 no 0.014 0 0
1 84 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 85 LEU QD 8 no 100.0 100.0 3.457 3.458 0.001 17 3 no 0.060 0 0
1 86 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 87 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 89 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 93 ASP QB 64 no 35.0 99.9 0.128 0.128 0.000 2 2 no 0.028 0 0
1 94 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 94 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 94 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 9 no 100.0 99.9 2.783 2.786 0.004 17 5 no 0.154 0 0
1 96 ASP QB 34 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.064 0 0
1 98 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 99 LEU QD 12 no 100.0 99.9 1.987 1.990 0.002 14 2 no 0.089 0 0
1 100 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 PRO QB 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 102 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 104 HIS QB 18 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.075 0 0
1 105 GLU QG 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 107 VAL QG 4 no 100.0 100.0 2.080 2.080 0.000 22 10 no 0.006 0 0
1 108 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QD 5 no 100.0 100.0 5.104 5.105 0.001 20 7 no 0.053 0 0
1 111 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LEU QD 10 no 100.0 99.8 1.354 1.356 0.002 16 6 no 0.079 0 0
1 112 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 114 LEU QD 6 no 70.0 99.1 0.297 0.299 0.003 19 5 no 0.084 0 0
1 115 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 118 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 119 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 122 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QD 67 no 85.0 100.0 0.920 0.921 0.000 1 0 no 0.040 0 0
1 127 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 127 LEU QD 25 no 100.0 100.0 4.217 4.219 0.002 5 0 no 0.092 0 0
1 135 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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