Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
388644 | 1n7t RC | 5631 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n7t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.5
_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 0.038
_Stereo_assign_list.Total_e_high_states 33.352
_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 8 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 11 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 11 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 14 ARG QG 70 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
1 15 VAL QG 12 no 10.0 96.1 0.003 0.004 0.000 20 10 no 0.041 0 0
1 16 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 16 ARG QG 57 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.094 0 0
1 17 VAL QG 8 no 100.0 100.0 0.617 0.617 0.000 25 8 no 0.001 0 0
1 18 GLU QB 63 no 100.0 100.0 1.383 1.383 0.000 7 0 no 0.000 0 0
1 19 LYS QE 16 no 100.0 100.0 1.178 1.178 0.000 17 8 no 0.032 0 0
1 20 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 21 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QB 75 no 100.0 100.0 1.953 1.953 0.000 5 1 no 0.024 0 0
1 23 LEU QD 6 no 100.0 100.0 0.000 0.000 0.000 29 12 no 0.026 0 0
1 24 GLY QA 9 no 100.0 100.0 1.951 1.951 0.000 25 14 no 0.016 0 0
1 25 PHE QB 14 no 100.0 100.0 0.358 0.358 0.000 18 8 no 0.000 0 0
1 26 SER QB 23 no 100.0 100.0 1.195 1.195 0.000 14 3 no 0.000 0 0
1 28 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.002 0 0
1 29 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.070 0 0
1 30 GLY QA 31 no 95.0 100.0 2.128 2.128 0.000 13 2 no 0.024 0 0
1 31 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 17 7 no 0.000 0 0
1 32 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 GLY QA 35 no 100.0 100.0 0.794 0.794 0.000 11 2 no 0.025 0 0
1 34 ARG QB 73 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.098 0 0
1 34 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 35 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.035 0 0
1 36 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 36 ASN QD 64 yes 100.0 99.9 0.318 0.318 0.000 7 2 no 0.048 0 0
1 37 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 37 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 38 PHE QB 69 no 30.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
1 39 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.046 0 0
1 39 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.059 0 0
1 39 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 43 ASP QB 37 no 100.0 100.0 1.569 1.569 0.000 11 4 no 0.074 0 0
1 44 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.039 0 0
1 46 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 2 no 100.0 99.9 1.223 1.225 0.002 38 9 no 0.127 0 0
1 49 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 49 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 50 VAL QG 4 no 100.0 100.0 2.852 2.852 0.000 33 13 no 0.000 0 0
1 51 GLN QB 39 no 100.0 100.0 0.547 0.547 0.000 11 6 no 0.012 0 0
1 51 GLN QE 112 yes 100.0 100.0 0.490 0.490 0.000 1 0 no 0.002 0 0
1 52 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 52 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 54 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 55 PRO QB 18 no 100.0 100.0 0.553 0.553 0.000 16 6 no 0.016 0 0
1 55 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 55 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 57 SER QB 47 no 55.0 99.7 0.075 0.075 0.000 10 4 no 0.062 0 0
1 59 LEU QB 32 no 20.0 99.4 0.042 0.042 0.000 13 7 no 0.043 0 0
1 59 LEU QD 53 no 35.0 100.0 0.071 0.071 0.000 9 2 no 0.001 0 0
1 60 LEU QB 40 no 95.0 100.0 0.307 0.307 0.000 11 7 no 0.000 0 0
1 60 LEU QD 3 no 100.0 99.9 1.760 1.762 0.001 37 18 no 0.075 0 0
1 61 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 GLN QE 76 yes 95.0 100.0 0.177 0.177 0.000 5 2 no 0.012 0 0
1 61 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 PRO QB 86 no 15.0 100.0 0.006 0.006 0.000 3 0 no 0.004 0 0
1 62 PRO QD 55 no 70.0 100.0 0.072 0.072 0.000 9 6 no 0.001 0 0
1 63 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 65 LYS QB 46 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.100 0 0
1 65 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 65 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.039 0 0
1 65 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLN QE 82 yes 90.0 100.0 0.404 0.404 0.000 4 2 no 0.057 0 0
1 70 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 ASN QD 54 no 15.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 71 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.057 0 0
1 72 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 74 PHE QB 13 no 90.0 100.0 0.220 0.220 0.000 18 0 no 0.000 0 0
1 76 ASN QB 113 no 35.0 100.0 0.009 0.009 0.000 1 1 no 0.000 0 0
1 76 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 80 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 15 1 no 0.000 0 0
1 81 GLN QE 110 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.238 0 0
1 83 VAL QG 11 no 100.0 100.0 1.634 1.635 0.000 21 7 no 0.053 0 0
1 84 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 85 LEU QB 29 no 100.0 100.0 0.354 0.354 0.000 13 0 no 0.000 0 0
1 85 LEU QD 7 no 100.0 100.0 1.319 1.319 0.000 27 5 no 0.047 0 0
1 86 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 86 LEU QD 10 no 100.0 100.0 2.279 2.279 0.000 23 6 no 0.000 0 0
1 87 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 87 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 89 PHE QB 21 no 100.0 100.0 0.403 0.403 0.000 15 8 no 0.000 0 0
1 90 GLN QB 77 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 91 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASN QD 109 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.264 0 0
1 93 VAL QG 5 no 100.0 100.0 1.765 1.766 0.000 30 14 no 0.032 0 0
1 94 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LEU QB 49 no 100.0 100.0 0.016 0.016 0.000 10 5 no 0.000 0 0
1 95 LEU QD 52 no 45.0 97.7 0.029 0.029 0.001 9 2 no 0.116 0 0
1 98 VAL QG 62 no 10.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0
1 99 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 99 ARG QD 51 no 70.0 82.3 0.108 0.132 0.023 9 2 no 0.000 0 0
1 100 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.035 0 0
1 101 VAL QG 42 no 10.0 100.0 0.001 0.001 0.000 10 2 no 0.000 0 0
2 3 TRP QB 61 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.063 0 0
2 4 GLU QG 36 no 45.0 99.5 0.126 0.126 0.001 11 3 no 0.084 0 0
2 6 TRP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 VAL QG 1 no 100.0 100.0 3.009 3.009 0.000 46 17 no 0.006 0 0
stop_
save_