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 |
|
|
396051 |
1s6u   |
6129 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1s6u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 1.495
_Stereo_assign_list.Total_e_high_states 29.699
_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 16 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 4 VAL QG 31 no 33.3 100.0 0.051 0.051 0.000 9 0 no 0.000 0 0
1 5 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 5 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 6 LYS QB 59 no 100.0 99.3 0.348 0.351 0.002 6 0 no 0.099 0 0
1 6 LYS QD 80 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 7 MET QB 39 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.103 0 0
1 7 MET QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 8 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 8 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 8 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.076 0 0
1 9 VAL QG 8 no 73.3 100.0 0.126 0.126 0.000 14 2 no 0.000 0 0
1 10 GLU QB 65 no 100.0 99.8 1.187 1.189 0.003 6 2 no 0.124 0 0
1 10 GLU QG 64 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.124 0 0
1 11 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 MET QB 13 no 96.7 78.7 1.541 1.958 0.417 12 4 no 0.262 0 0
1 12 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 CYS QB 1 no 100.0 46.1 0.720 1.564 0.844 22 8 yes 1.182 3 36
1 19 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 22 GLU QB 30 no 100.0 99.5 0.547 0.549 0.003 9 0 no 0.078 0 0
1 22 GLU QG 3 no 100.0 100.0 1.558 1.558 0.000 18 3 no 0.032 0 0
1 23 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 24 LYS QB 38 no 86.7 60.1 0.001 0.001 0.000 8 0 no 0.048 0 0
1 24 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 26 GLY QA 53 no 76.7 100.0 0.332 0.332 0.000 7 0 no 0.000 0 0
1 27 LYS QB 36 no 100.0 99.9 0.294 0.294 0.000 8 0 no 0.064 0 0
1 27 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 25 no 100.0 99.4 1.051 1.058 0.006 10 2 no 0.099 0 0
1 28 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 29 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLY QA 7 no 100.0 93.4 0.689 0.738 0.049 15 6 no 0.695 0 1
1 31 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QB 54 no 100.0 99.2 0.501 0.505 0.004 7 2 no 0.079 0 0
1 32 GLN QG 32 no 46.7 98.1 0.167 0.170 0.003 9 2 no 0.079 0 0
1 33 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 34 ILE QG 9 no 100.0 99.8 1.746 1.749 0.003 14 3 no 0.096 0 0
1 35 LYS QB 24 no 100.0 99.5 0.751 0.754 0.003 10 2 no 0.075 0 0
1 35 LYS QD 44 no 100.0 99.9 1.700 1.703 0.002 8 2 no 0.111 0 0
1 36 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 SER QB 19 no 100.0 98.2 0.283 0.288 0.005 11 0 no 0.079 0 0
1 38 LEU QB 22 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.513 0 1
1 38 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 39 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 40 ASN QB 50 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.071 0 0
1 40 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QB 43 no 96.7 99.0 0.067 0.067 0.001 8 2 no 0.064 0 0
1 41 GLN QG 62 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.079 0 0
1 42 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 42 GLU QG 52 no 6.7 100.0 0.006 0.006 0.000 7 0 no 0.006 0 0
1 45 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 46 VAL QG 5 no 100.0 100.0 0.036 0.036 0.000 17 2 no 0.000 0 0
1 47 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 48 GLN QB 4 no 100.0 0.0 0.000 0.000 0.000 18 14 no 0.043 0 0
1 48 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
1 49 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 49 PRO QD 61 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.076 0 0
1 49 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 50 HIS QB 88 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.147 0 0
1 51 LEU QB 2 no 100.0 95.6 0.140 0.147 0.007 20 10 no 0.102 0 0
1 51 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 52 ILE QG 10 no 100.0 97.2 0.327 0.337 0.010 14 4 no 0.106 0 0
1 53 SER QB 29 no 100.0 100.0 1.363 1.363 0.000 9 0 no 0.011 0 0
1 54 VAL QG 23 no 60.0 100.0 0.032 0.032 0.000 10 1 no 0.000 0 0
1 55 GLU QB 26 no 100.0 96.4 0.302 0.313 0.011 10 4 no 0.132 0 0
1 55 GLU QG 66 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.132 0 0
1 56 GLU QB 11 no 100.0 96.9 0.109 0.113 0.003 13 4 no 0.128 0 0
1 56 GLU QG 60 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.128 0 0
1 57 MET QB 33 no 100.0 95.6 0.323 0.338 0.015 8 0 no 0.123 0 0
1 57 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 58 LYS QB 12 no 100.0 99.4 4.828 4.856 0.028 12 3 no 0.183 0 0
1 58 LYS QG 47 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.083 0 0
1 59 LYS QB 55 no 96.7 95.6 0.051 0.053 0.002 6 0 no 0.078 0 0
1 59 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QB 28 no 100.0 99.9 2.125 2.128 0.003 9 0 no 0.072 0 0
1 60 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.034 0 0
1 61 ILE QG 67 no 53.3 41.3 0.002 0.005 0.003 5 0 no 0.072 0 0
1 62 GLU QB 45 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.091 0 0
1 62 GLU QG 18 no 100.0 99.6 0.549 0.551 0.002 11 0 no 0.072 0 0
1 64 MET QB 41 no 100.0 99.9 1.752 1.755 0.003 8 1 no 0.057 0 0
1 64 MET QG 40 no 100.0 99.1 0.120 0.121 0.001 8 1 no 0.086 0 0
1 66 PHE QB 20 no 100.0 99.9 2.267 2.269 0.002 11 2 no 0.061 0 0
1 67 PRO QB 70 no 73.3 99.1 0.014 0.014 0.000 4 0 no 0.030 0 0
1 67 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PHE QB 17 no 100.0 98.1 0.184 0.188 0.004 11 0 no 0.093 0 0
1 70 VAL QG 42 no 10.0 100.0 0.015 0.015 0.000 8 2 no 0.000 0 0
1 71 LYS QB 85 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.076 0 0
1 71 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 73 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QB 97 no 3.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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