Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425472 | 2gjh RC | 7101 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gjh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 0.120
_Stereo_assign_list.Total_e_high_states 182.582
_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 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 3 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 3 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 4 VAL QG 16 no 0.0 0.0 0.000 0.003 0.003 14 0 no 0.086 0 0
1 5 ARG QG 102 no 100.0 99.5 0.218 0.220 0.001 1 0 no 0.055 0 0
1 6 ILE QG 40 no 100.0 100.0 0.593 0.593 0.000 9 1 no 0.000 0 0
1 7 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.069 0 0
1 8 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 11 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 14 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLU QB 38 no 100.0 100.0 2.274 2.274 0.000 10 0 no 0.006 0 0
1 17 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 17 GLU QG 76 no 5.0 0.0 0.000 0.002 0.002 6 0 no 0.113 0 0
1 18 LYS QG 58 no 100.0 100.0 0.943 0.943 0.000 7 0 no 0.021 0 0
1 19 PHE QB 26 no 100.0 100.0 1.629 1.629 0.000 11 0 no 0.000 0 0
1 22 ILE QG 52 no 100.0 100.0 2.072 2.073 0.000 8 0 no 0.037 0 0
1 23 LEU QB 14 no 100.0 100.0 1.809 1.809 0.000 16 7 no 0.009 0 0
1 23 LEU QD 34 no 100.0 100.0 1.297 1.297 0.001 11 4 no 0.039 0 0
1 24 ILE QG 75 no 100.0 100.0 0.990 0.990 0.000 6 0 no 0.000 0 0
1 25 LYS QB 10 no 100.0 100.0 4.058 4.058 0.000 18 2 no 0.044 0 0
1 25 LYS QG 74 no 100.0 99.9 0.319 0.320 0.000 6 0 no 0.082 0 0
1 26 VAL QG 6 no 100.0 100.0 35.130 35.131 0.001 23 4 no 0.130 0 0
1 27 PHE QB 30 no 100.0 100.0 0.339 0.339 0.000 11 2 no 0.000 0 0
1 29 GLU QB 25 no 100.0 100.0 0.398 0.398 0.000 11 0 no 0.018 0 0
1 29 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 30 LEU QB 8 no 100.0 100.0 2.427 2.427 0.000 20 6 no 0.000 0 0
1 30 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 32 TYR QB 24 no 100.0 99.9 1.772 1.774 0.001 11 0 no 0.053 0 0
1 34 ASP QB 32 no 100.0 99.8 3.027 3.034 0.007 11 3 no 0.184 0 0
1 35 ILE QG 19 no 100.0 99.9 2.993 2.996 0.003 14 4 no 0.064 0 0
1 36 ASN QD 80 no 100.0 100.0 0.392 0.392 0.000 5 0 no 0.003 0 0
1 37 VAL QG 4 no 100.0 100.0 13.163 13.165 0.002 23 0 no 0.058 0 0
1 39 TRP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 40 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 46 VAL QG 2 no 100.0 100.0 11.016 11.017 0.002 29 6 no 0.060 0 0
1 47 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLN QB 29 no 100.0 100.0 1.709 1.709 0.000 11 2 no 0.016 0 0
1 49 GLN QE 36 no 100.0 100.0 0.908 0.908 0.000 11 5 no 0.031 0 0
1 50 LEU QB 42 no 100.0 100.0 1.109 1.109 0.000 9 2 no 0.079 0 0
1 50 LEU QD 12 no 0.0 0.0 0.000 0.003 0.003 16 2 no 0.125 0 0
1 51 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 SER QB 71 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.249 0 0
1 55 LEU QB 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 55 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 56 GLU QB 86 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.300 0 0
1 56 GLU QG 69 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.263 0 0
1 57 HIS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
2 2 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
2 3 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
2 3 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
2 4 VAL QG 15 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.071 0 0
2 5 ARG QG 101 no 100.0 99.5 0.189 0.190 0.001 1 0 no 0.055 0 0
2 6 ILE QG 39 no 100.0 100.0 0.711 0.711 0.000 9 1 no 0.000 0 0
2 7 SER QB 47 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
2 8 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 11 ARG QD 46 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
2 14 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 15 GLU QB 37 no 100.0 100.0 2.444 2.444 0.000 10 0 no 0.016 0 0
2 17 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
2 17 GLU QG 66 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.114 0 0
2 18 LYS QG 57 no 100.0 100.0 0.954 0.954 0.000 7 0 no 0.020 0 0
2 19 PHE QB 23 no 100.0 100.0 1.729 1.729 0.000 11 0 no 0.000 0 0
2 22 ILE QG 45 no 100.0 100.0 2.133 2.134 0.001 8 0 no 0.052 0 0
2 23 LEU QB 13 no 100.0 100.0 1.802 1.802 0.000 16 7 no 0.007 0 0
2 23 LEU QD 33 no 100.0 100.0 1.301 1.301 0.001 11 4 no 0.036 0 0
2 24 ILE QG 65 no 100.0 100.0 0.990 0.990 0.000 6 0 no 0.000 0 0
2 25 LYS QB 9 no 100.0 100.0 3.978 3.979 0.001 18 2 no 0.118 0 0
2 25 LYS QG 64 no 100.0 95.7 0.342 0.357 0.015 6 0 no 0.550 0 1
2 26 VAL QG 5 no 100.0 100.0 35.105 35.106 0.001 23 4 no 0.118 0 0
2 27 PHE QB 28 no 100.0 100.0 0.357 0.357 0.000 11 2 no 0.000 0 0
2 29 GLU QB 22 no 100.0 99.9 0.415 0.416 0.001 11 0 no 0.062 0 0
2 29 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
2 30 LEU QB 7 no 100.0 100.0 2.472 2.472 0.000 20 6 no 0.000 0 0
2 30 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
2 32 TYR QB 21 no 100.0 99.9 1.770 1.772 0.002 11 0 no 0.062 0 0
2 34 ASP QB 31 no 100.0 99.8 2.949 2.954 0.005 11 3 no 0.093 0 0
2 35 ILE QG 17 no 100.0 99.9 3.112 3.115 0.003 14 4 no 0.083 0 0
2 36 ASN QD 79 no 100.0 100.0 0.387 0.387 0.000 5 0 no 0.006 0 0
2 37 VAL QG 3 no 100.0 100.0 13.319 13.321 0.002 23 0 no 0.062 0 0
2 39 TRP QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
2 40 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
2 46 VAL QG 1 no 100.0 100.0 11.439 11.442 0.002 29 6 no 0.053 0 0
2 47 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 47 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 48 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 49 GLN QB 27 no 100.0 100.0 1.725 1.725 0.000 11 2 no 0.023 0 0
2 49 GLN QE 35 no 100.0 100.0 1.084 1.084 0.000 11 5 no 0.040 0 0
2 50 LEU QB 41 no 100.0 100.0 1.170 1.171 0.001 9 2 no 0.069 0 0
2 50 LEU QD 11 no 100.0 0.0 0.000 0.003 0.003 16 2 no 0.113 0 0
2 51 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
2 55 LEU QB 82 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.136 0 0
2 55 LEU QD 60 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.126 0 0
2 56 GLU QB 81 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.164 0 0
2 56 GLU QG 59 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.264 0 0
2 57 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_