NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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374984 |
1eq3   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1eq3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 25
_Stereo_assign_list.Total_e_low_states 0.076
_Stereo_assign_list.Total_e_high_states 11.326
_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 1 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 1 ASN QD 21 no 52.0 80.2 0.013 0.017 0.003 8 4 no 0.244 0 0
1 3 VAL QG 5 no 44.0 96.7 0.054 0.055 0.002 21 3 no 0.175 0 0
1 4 LYS QD 71 no 32.0 99.9 0.156 0.156 0.000 1 1 no 0.050 0 0
1 4 LYS QG 36 no 40.0 99.6 0.240 0.242 0.001 5 0 no 0.138 0 0
1 5 VAL QG 4 no 100.0 0.0 0.000 0.003 0.003 21 3 no 0.197 0 0
1 6 ARG QB 10 no 60.0 100.0 0.666 0.666 0.000 12 3 no 0.014 0 0
1 7 HIS QB 13 no 100.0 0.0 0.000 0.003 0.003 9 0 no 0.106 0 0
1 8 ILE QG 9 no 100.0 99.8 0.794 0.796 0.002 12 3 no 0.189 0 0
1 9 LEU QD 2 no 92.0 100.0 0.495 0.495 0.000 28 8 no 0.045 0 0
1 10 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 14 GLY QA 35 no 80.0 100.0 0.277 0.277 0.000 5 0 no 0.048 0 0
1 15 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ILE QG 40 no 100.0 0.0 0.000 0.002 0.002 5 2 no 0.128 0 0
1 17 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 20 MET QB 8 no 40.0 99.5 0.464 0.466 0.003 12 1 no 0.123 0 0
1 21 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 LEU QD 1 no 88.0 99.1 0.256 0.259 0.002 32 12 no 0.125 0 0
1 24 LYS QB 23 no 44.0 94.9 0.060 0.063 0.003 7 0 no 0.132 0 0
1 26 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ARG QG 51 no 88.0 99.9 1.265 1.266 0.001 3 0 no 0.071 0 0
1 30 ASN QD 63 no 20.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 32 VAL QG 3 no 100.0 0.0 0.000 0.003 0.003 23 4 no 0.186 0 0
1 35 GLN QB 26 no 48.0 38.9 0.007 0.018 0.011 7 2 no 0.177 0 0
1 35 GLN QE 39 no 100.0 97.9 0.528 0.539 0.011 5 2 no 0.177 0 0
1 36 TYR QB 30 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.189 0 0
1 39 ASP QB 48 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.093 0 0
1 42 ARG QB 62 no 32.0 99.1 0.026 0.026 0.000 2 0 no 0.055 0 0
1 43 GLN QE 68 no 96.0 100.0 1.645 1.645 0.000 1 0 no 0.029 0 0
1 45 GLY QA 34 no 52.0 100.0 0.120 0.120 0.000 5 0 no 0.026 0 0
1 46 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.014 0 0
1 47 LEU QD 7 no 36.0 99.5 0.408 0.410 0.002 15 2 no 0.137 0 0
1 48 GLY QA 38 no 92.0 100.0 1.128 1.129 0.000 5 1 no 0.050 0 0
1 49 TRP QB 33 no 52.0 99.5 0.053 0.054 0.000 5 0 no 0.080 0 0
1 53 GLY QA 20 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.190 0 0
1 54 SER QB 43 no 28.0 100.0 0.050 0.050 0.000 4 0 no 0.000 0 0
1 55 MET QG 61 no 8.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 56 VAL QG 15 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.127 0 0
1 58 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
1 60 GLN QE 14 no 12.0 96.0 0.009 0.010 0.000 9 4 no 0.083 0 0
1 61 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 PHE QB 32 no 88.0 100.0 1.094 1.094 0.000 5 0 no 0.005 0 0
1 66 LEU QD 50 no 16.0 100.0 0.075 0.075 0.000 3 0 no 0.000 0 0
1 67 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 70 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 71 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 VAL QG 28 no 8.0 70.3 0.000 0.001 0.000 6 0 no 0.054 0 0
1 76 PHE QB 19 no 28.0 99.5 0.345 0.347 0.002 8 4 no 0.101 0 0
1 78 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 80 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 80 PRO QD 41 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 81 VAL QG 6 no 12.0 92.7 0.016 0.017 0.001 18 3 no 0.105 0 0
1 85 PHE QB 27 no 100.0 0.0 0.000 0.001 0.001 7 4 no 0.131 0 0
1 86 GLY QA 16 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.014 0 0
1 87 TYR QB 24 no 64.0 94.0 0.055 0.059 0.004 7 2 no 0.174 0 0
1 88 HIS QB 17 no 100.0 96.5 0.001 0.001 0.000 8 2 no 0.105 0 0
1 89 ILE QG 11 no 32.0 99.3 0.250 0.252 0.002 11 5 no 0.123 0 0
1 90 ILE QG 31 no 36.0 99.6 0.206 0.206 0.001 5 0 no 0.105 0 0
1 91 MET QB 46 no 40.0 99.9 0.112 0.112 0.000 4 1 no 0.047 0 0
1 91 MET QG 37 no 76.0 99.5 0.243 0.244 0.001 5 1 no 0.107 0 0
1 92 VAL QG 18 no 100.0 0.0 0.000 0.002 0.002 8 3 no 0.175 0 0
1 93 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QB 45 no 52.0 99.9 0.122 0.122 0.000 4 1 no 0.045 0 0
stop_
save_
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