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 |
|
|
597107 |
2n8w   |
25868 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.192
_Stereo_assign_list.Total_e_high_states 80.722
_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 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 9 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 12 TYR QB 52 no 5.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 17 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 26 no 95.0 95.9 0.401 0.418 0.017 11 3 no 0.389 0 0
1 20 GLN QE 55 no 15.0 98.8 0.016 0.017 0.000 6 5 no 0.044 0 0
1 20 GLN QG 54 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.155 0 0
1 21 GLY QA 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 23 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 LEU QD 23 no 100.0 100.0 9.490 9.492 0.001 14 6 no 0.136 0 0
1 24 MET QB 51 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.164 0 0
1 25 GLY QA 7 no 100.0 99.8 0.784 0.786 0.001 23 5 no 0.173 0 0
1 26 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 28 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QD 5 no 100.0 100.0 12.591 12.595 0.004 29 8 no 0.181 0 0
1 29 TYR QB 18 no 100.0 100.0 1.436 1.436 0.001 14 0 no 0.108 0 0
1 31 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 33 LEU QB 16 no 45.0 100.0 0.382 0.382 0.000 15 4 no 0.009 0 0
1 33 LEU QD 4 no 100.0 100.0 10.364 10.364 0.000 29 8 no 0.000 0 0
1 34 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 35 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 35 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 36 ASN QD 20 no 80.0 99.9 0.232 0.232 0.000 14 2 no 0.038 0 0
1 37 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 MET QB 30 no 85.0 100.0 0.133 0.133 0.000 10 0 no 0.000 0 0
1 38 MET QG 29 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.115 0 0
1 40 LYS QB 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 40 LYS QE 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.177 0 0
1 42 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QD 47 no 0.0 0.0 0.000 0.013 0.013 6 0 no 0.353 0 0
1 43 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 46 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 TYR QB 19 no 100.0 100.0 0.843 0.843 0.000 14 2 no 0.000 0 0
1 48 PHE QB 9 no 100.0 100.0 0.382 0.382 0.000 21 7 no 0.000 0 0
1 49 PHE QB 17 no 60.0 92.2 0.008 0.009 0.001 15 7 no 0.101 0 0
1 50 ARG QB 32 no 70.0 99.9 0.046 0.046 0.000 10 3 no 0.034 0 0
1 50 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.055 0 0
1 50 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ILE QG 10 no 100.0 99.5 1.377 1.384 0.007 20 0 no 0.150 0 0
1 54 VAL QG 6 no 100.0 99.9 9.410 9.422 0.012 25 4 no 0.286 0 0
1 55 PHE QB 8 no 95.0 100.0 1.213 1.213 0.000 22 7 no 0.000 0 0
1 56 TYR QB 27 no 10.0 100.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 57 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 58 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 ASP QB 14 no 5.0 100.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 62 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLY QA 28 no 5.0 100.0 0.001 0.001 0.000 10 0 no 0.000 0 0
1 64 LEU QB 22 no 95.0 100.0 0.465 0.465 0.000 14 6 no 0.000 0 0
1 64 LEU QD 2 no 100.0 99.6 6.518 6.546 0.028 48 14 no 0.283 0 0
1 65 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 65 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LEU QB 21 no 30.0 100.0 0.023 0.023 0.000 14 6 no 0.000 0 0
1 71 LEU QD 1 no 100.0 99.7 10.049 10.081 0.032 54 14 no 0.213 0 0
1 72 LYS QG 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.127 0 0
1 73 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 ARG QD 79 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.145 0 0
1 86 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 LYS QE 77 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.124 0 0
1 88 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 MET QB 13 no 100.0 96.8 0.481 0.497 0.016 18 6 no 0.214 0 0
1 90 MET QG 25 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.055 0 0
1 92 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QB 11 no 100.0 100.0 1.599 1.599 0.000 19 0 no 0.000 0 0
1 93 LYS QD 34 no 100.0 0.0 0.000 0.024 0.024 8 0 no 0.221 0 0
1 93 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 96 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 TRP QB 12 no 100.0 99.7 1.055 1.058 0.003 19 5 no 0.137 0 0
1 98 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 LEU QD 3 no 100.0 99.9 10.998 11.008 0.009 42 16 no 0.195 0 0
1 99 GLN QG 37 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.332 0 0
1 101 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 102 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 102 GLN QE 24 no 55.0 99.9 0.230 0.231 0.000 13 6 no 0.070 0 0
1 102 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
stop_
save_
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