NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451060 |
2ro8   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ro8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_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 1.004
_Stereo_assign_list.Total_e_high_states 19.317
_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 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 14 no 95.0 98.6 0.901 0.914 0.012 6 0 no 0.227 0 0
1 7 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLN QB 64 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.267 0 0
1 8 GLN QG 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 10 SER QB 62 no 100.0 0.0 0.000 0.047 0.047 2 0 no 0.443 0 0
1 11 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QB 3 no 100.0 100.0 0.098 0.098 0.000 14 0 no 0.374 0 0
1 17 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 18 no 100.0 100.0 0.013 0.013 0.000 5 2 no 0.207 0 0
1 18 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 PHE QB 16 no 100.0 100.0 0.018 0.018 0.000 5 0 no 0.250 0 0
1 20 ASP QB 55 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 21 LYS QB 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 21 LYS QE 53 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.512 0 1
1 21 LYS QG 52 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.491 0 0
1 25 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 26 CYS QB 26 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 27 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 33 no 40.0 88.3 0.294 0.333 0.039 4 2 no 0.282 0 0
1 33 GLY QA 15 no 100.0 93.4 1.384 1.483 0.099 6 2 no 0.411 0 0
1 35 VAL QG 4 no 100.0 0.0 0.000 0.014 0.014 12 0 no 0.248 0 0
1 36 MET QB 68 no 5.0 37.8 0.024 0.064 0.040 2 2 no 0.381 0 0
1 36 MET QG 32 no 20.0 45.1 0.011 0.025 0.014 4 2 no 0.350 0 0
1 37 ARG QB 17 yes 100.0 100.0 0.128 0.128 0.000 5 2 no 0.000 0 0
1 37 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 ARG QG 70 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.174 0 0
1 38 SER QB 47 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.138 0 0
1 39 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QG 35 no 100.0 100.0 0.024 0.024 0.000 3 1 no 0.430 0 0
1 45 GLU QB 30 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.107 0 0
1 45 GLU QG 67 no 30.0 85.8 0.105 0.122 0.017 2 2 no 0.314 0 0
1 47 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 13 no 55.0 41.0 0.004 0.010 0.006 6 0 no 0.164 0 0
1 48 LEU QB 29 no 100.0 24.1 0.012 0.051 0.039 4 2 no 0.237 0 0
1 48 LEU QD 1 no 100.0 99.2 13.377 13.483 0.106 20 7 no 0.430 0 0
1 49 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 49 GLN QG 9 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.160 0 0
1 50 ASP QB 12 no 100.0 75.6 0.422 0.559 0.136 6 0 no 0.395 0 0
1 51 MET QB 23 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.315 0 0
1 52 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 22 no 50.0 44.1 0.085 0.193 0.108 4 0 no 0.508 0 1
1 55 VAL QG 8 no 55.0 99.3 0.384 0.387 0.003 9 0 no 0.151 0 0
1 56 ASP QB 6 no 100.0 0.0 0.000 0.012 0.012 10 0 no 0.388 0 0
1 61 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 PRO QD 20 no 100.0 100.0 0.053 0.053 0.000 4 0 no 0.456 0 0
1 67 GLU QB 69 no 65.0 39.9 0.000 0.000 0.000 1 0 no 0.028 0 0
1 67 GLU QG 19 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 68 PHE QB 5 no 60.0 72.0 0.033 0.046 0.013 10 0 no 0.279 0 0
1 69 LEU QD 2 no 95.0 82.7 0.274 0.332 0.057 18 0 no 0.434 0 0
1 71 LEU QB 10 no 60.0 35.6 0.041 0.115 0.074 7 0 no 0.522 0 2
1 71 LEU QD 7 no 100.0 94.1 0.620 0.659 0.039 9 0 no 0.261 0 0
1 72 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 MET QG 40 no 100.0 0.0 0.000 0.055 0.055 2 0 no 0.377 0 0
1 74 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 77 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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