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 |
|
|
524312 |
2ll8   |
18032 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ll8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 0.093
_Stereo_assign_list.Total_e_high_states 85.437
_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 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 ASP QB 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.125 0 0
1 7 ARG QB 23 no 100.0 99.9 2.814 2.817 0.003 13 0 no 0.134 0 0
1 7 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ARG QG 49 no 100.0 98.5 0.213 0.216 0.003 7 0 no 0.258 0 0
1 8 VAL QG 7 no 100.0 100.0 5.795 5.796 0.002 27 1 no 0.154 0 0
1 11 ILE QG 31 no 100.0 100.0 1.350 1.350 0.000 10 0 no 0.000 0 0
1 12 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QB 30 no 100.0 100.0 0.119 0.119 0.000 10 0 no 0.000 0 0
1 14 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 CYS QB 48 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.116 0 0
1 17 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ILE QG 47 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.116 0 0
1 19 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 PRO QD 41 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.157 0 0
1 19 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QD 21 no 25.0 77.4 0.021 0.028 0.006 14 0 no 0.197 0 0
1 21 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ILE QG 40 no 100.0 100.0 0.206 0.206 0.000 8 0 no 0.000 0 0
1 25 PRO QB 55 no 15.0 90.6 0.005 0.006 0.001 6 0 no 0.088 0 0
1 25 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 25 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 HIS QB 19 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.063 0 0
1 30 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.063 0 0
1 32 ASP QB 45 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.063 0 0
1 33 LEU QB 14 no 45.0 100.0 0.035 0.035 0.000 17 6 no 0.000 0 0
1 33 LEU QD 10 no 100.0 99.7 3.005 3.014 0.009 23 6 no 0.204 0 0
1 35 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 36 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LEU QD 33 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.102 0 0
1 39 ASP QB 20 no 100.0 99.9 0.538 0.539 0.001 14 0 no 0.071 0 0
1 41 LEU QB 35 no 25.0 99.9 0.274 0.274 0.000 9 4 no 0.079 0 0
1 41 LEU QD 13 no 100.0 99.5 1.030 1.035 0.005 17 4 no 0.137 0 0
1 42 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PHE QB 28 no 100.0 100.0 0.366 0.366 0.000 10 0 no 0.000 0 0
1 47 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 52 GLY QA 70 no 100.0 100.0 0.199 0.199 0.000 5 1 no 0.002 0 0
1 53 ILE QG 12 no 90.0 97.8 0.398 0.407 0.009 17 4 no 0.183 0 0
1 54 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QB 34 no 40.0 100.0 0.055 0.055 0.000 9 4 no 0.000 0 0
1 55 LEU QD 2 no 100.0 100.0 10.401 10.405 0.004 34 8 no 0.125 0 0
1 56 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 56 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 57 LEU QB 66 no 100.0 0.0 0.000 0.010 0.010 6 2 no 0.329 0 0
1 57 LEU QD 9 no 100.0 99.9 3.727 3.732 0.005 24 3 no 0.202 0 0
1 59 LYS QG 16 no 55.0 96.5 0.081 0.084 0.003 15 3 no 0.173 0 0
1 60 TRP QB 39 no 100.0 100.0 0.134 0.134 0.000 8 0 no 0.000 0 0
1 62 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QG 38 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.109 0 0
1 63 GLU QB 22 no 100.0 99.6 0.340 0.341 0.001 14 3 no 0.114 0 0
1 63 GLU QG 26 no 100.0 99.5 0.447 0.449 0.002 11 6 no 0.173 0 0
1 64 VAL QG 3 no 100.0 100.0 5.613 5.614 0.001 32 4 no 0.082 0 0
1 65 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ASP QB 65 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.099 0 0
1 67 GLY QA 88 no 100.0 100.0 0.031 0.031 0.000 2 0 no 0.000 0 0
1 68 LYS QB 18 no 100.0 100.0 3.276 3.277 0.001 15 4 no 0.099 0 0
1 68 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 72 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 72 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.030 0 0
1 73 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 15 no 100.0 100.0 2.100 2.100 0.000 16 2 no 0.027 0 0
1 76 VAL QG 1 no 100.0 100.0 20.863 20.864 0.001 36 8 no 0.104 0 0
1 77 LEU QB 17 no 100.0 100.0 0.050 0.050 0.000 15 4 no 0.000 0 0
1 77 LEU QD 4 no 100.0 100.0 3.628 3.628 0.001 30 7 no 0.067 0 0
1 78 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 79 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 80 LEU QB 25 no 100.0 100.0 0.161 0.161 0.000 12 4 no 0.000 0 0
1 80 LEU QD 6 no 100.0 100.0 3.995 3.995 0.000 28 7 no 0.022 0 0
1 83 ARG QB 32 no 95.0 100.0 0.034 0.034 0.000 10 1 no 0.000 0 0
1 83 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.048 0 0
1 85 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLU QB 72 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.156 0 0
1 86 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 87 LEU QD 5 no 100.0 100.0 7.864 7.864 0.000 29 5 no 0.072 0 0
1 88 VAL QG 8 no 100.0 100.0 5.863 5.865 0.001 25 3 no 0.108 0 0
1 91 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 91 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 94 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 94 LEU QD 50 no 95.0 100.0 0.314 0.314 0.000 7 2 no 0.000 0 0
1 95 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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