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 |
|
|
524208 |
2lc6   |
17599 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lc6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.376
_Stereo_assign_list.Total_e_high_states 19.897
_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 7 PRO QD 62 no 100.0 99.9 1.227 1.229 0.002 2 0 no 0.106 0 0
1 12 PRO QD 39 no 20.0 97.0 0.019 0.020 0.001 4 0 no 0.062 0 0
1 17 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 28 PRO QB 32 no 100.0 99.7 0.225 0.226 0.001 5 0 no 0.064 0 0
1 28 PRO QD 26 no 100.0 99.4 0.473 0.476 0.003 6 2 no 0.097 0 0
1 31 HIS QB 33 no 100.0 100.0 1.669 1.670 0.000 5 2 no 0.053 0 0
1 33 ARG QB 59 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.173 0 0
1 35 ARG QB 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 36 LEU QB 18 no 70.0 85.0 0.064 0.075 0.011 7 2 no 0.205 0 0
1 38 LYS QG 57 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.139 0 0
1 39 HIS QB 56 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.258 0 0
1 43 LYS QB 45 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.074 0 0
1 44 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QD 28 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.074 0 0
1 45 LEU QB 12 no 100.0 99.8 0.098 0.098 0.000 8 0 no 0.062 0 0
1 46 GLY QA 17 no 100.0 99.9 1.908 1.909 0.002 7 1 no 0.095 0 0
1 47 PHE QB 31 no 95.0 53.1 0.000 0.000 0.000 5 0 no 0.018 0 0
1 48 TYR QB 5 no 100.0 100.0 0.321 0.321 0.000 11 4 no 0.000 0 0
1 50 ARG QB 15 no 100.0 100.0 0.711 0.711 0.000 8 2 no 0.000 0 0
1 50 ARG QD 11 no 95.0 0.0 0.000 0.002 0.002 8 0 no 0.066 0 0
1 50 ARG QG 1 no 100.0 100.0 1.471 1.471 0.000 19 4 no 0.049 0 0
1 52 GLY QA 30 no 100.0 71.5 0.672 0.941 0.268 5 0 no 0.977 0 7
1 56 ARG QB 19 no 95.0 99.9 1.464 1.466 0.001 7 3 no 0.140 0 0
1 56 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 56 ARG QG 40 no 100.0 99.5 0.304 0.306 0.002 4 1 no 0.114 0 0
1 62 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.024 0 0
1 66 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 67 GLY QA 37 no 50.0 100.0 0.024 0.024 0.000 4 0 no 0.000 0 0
1 69 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 SER QB 6 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.005 0 0
1 72 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LEU QB 16 no 95.0 100.0 0.030 0.030 0.000 7 1 no 0.000 0 0
1 78 LEU QB 25 no 100.0 99.9 0.939 0.940 0.001 6 1 no 0.081 0 0
1 80 GLU QB 8 no 30.0 100.0 0.003 0.003 0.000 9 1 no 0.000 0 0
1 88 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 89 ASP QB 3 no 100.0 99.9 1.318 1.319 0.001 11 1 no 0.084 0 0
1 93 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 98 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 GLU QG 10 no 45.0 78.1 0.030 0.039 0.008 8 0 no 0.143 0 0
1 102 LYS QB 4 no 95.0 98.2 0.447 0.455 0.008 11 4 no 0.174 0 0
1 102 LYS QD 14 no 95.0 0.0 0.000 0.016 0.016 8 2 no 0.145 0 0
1 104 LEU QB 21 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.096 0 0
1 105 ASP QB 36 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.104 0 0
1 106 GLN QB 2 no 100.0 99.4 0.445 0.448 0.003 12 2 no 0.086 0 0
1 106 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 MET QB 7 no 100.0 82.7 0.036 0.044 0.008 9 0 no 0.158 0 0
1 110 MET QG 9 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.096 0 0
1 114 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QB 13 no 100.0 100.0 1.483 1.484 0.000 8 2 no 0.066 0 0
1 123 LYS QB 24 no 100.0 99.8 3.355 3.364 0.008 6 1 no 0.154 0 0
1 124 PRO QB 47 no 70.0 100.0 0.387 0.387 0.000 3 0 no 0.000 0 0
1 124 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 PRO QG 46 no 100.0 98.8 0.394 0.399 0.005 3 0 no 0.121 0 0
1 127 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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