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 |
|
|
452192 |
2rqk   |
11076 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.897
_Stereo_assign_list.Total_e_high_states 31.643
_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 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 ASN QD 12 no 5.0 99.5 0.036 0.036 0.000 2 0 no 0.052 0 0
1 24 ILE QG 40 no 100.0 100.0 2.181 2.181 0.000 1 0 no 0.047 0 0
1 25 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 GLU QG 38 no 25.0 77.0 0.013 0.017 0.004 1 0 no 0.124 0 0
1 26 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 LEU QD 35 no 15.0 99.3 0.048 0.048 0.000 1 0 no 0.083 0 0
1 63 MET QB 34 no 50.0 98.3 0.319 0.325 0.005 1 0 no 0.157 0 0
1 66 VAL QG 4 no 70.0 100.0 0.077 0.077 0.000 8 3 no 0.002 0 0
1 71 ASN QD 10 no 15.0 73.4 0.016 0.021 0.006 3 1 no 0.153 0 0
1 72 PRO QD 15 no 95.0 99.8 0.000 0.000 0.000 2 1 no 0.064 0 0
1 74 GLU QB 33 no 30.0 96.4 0.013 0.014 0.001 1 0 no 0.064 0 0
1 75 LYS QB 32 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.126 0 0
1 79 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 ILE QG 30 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.072 0 0
1 83 LEU QB 9 no 90.0 98.6 0.501 0.509 0.007 3 1 no 0.155 0 0
1 86 GLY QA 14 no 15.0 88.7 0.010 0.011 0.001 2 1 no 0.092 0 0
1 88 LEU QD 1 no 100.0 99.6 1.989 1.996 0.007 25 3 no 0.107 0 0
1 89 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QD 7 no 100.0 99.9 2.216 2.217 0.001 4 1 no 0.092 0 0
1 93 TYR QB 29 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.018 0 0
1 93 TYR QD 19 no 50.0 26.2 0.815 3.109 2.294 2 2 no 0.000 0 0
1 93 TYR QE 18 no 50.0 28.1 1.027 3.655 2.628 2 2 no 0.000 0 0
1 94 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 GLN QE 27 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.003 0 0
1 98 PHE QB 26 no 55.0 100.0 0.023 0.023 0.000 1 0 no 0.000 0 0
1 100 VAL QG 6 no 100.0 100.0 4.160 4.160 0.000 4 0 no 0.014 0 0
1 106 ILE QG 25 no 30.0 97.3 0.021 0.021 0.001 1 0 no 0.077 0 0
1 107 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 TYR QD 17 no 50.0 28.1 1.027 3.655 2.628 2 2 yes 3.325 10 10
1 114 TYR QE 16 no 50.0 26.2 0.815 3.109 2.294 2 2 yes 3.522 10 10
1 118 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 122 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 LEU QD 2 no 100.0 100.0 2.978 2.979 0.000 15 5 no 0.049 0 0
1 125 GLN QE 8 no 85.0 98.9 1.135 1.148 0.012 3 1 no 0.241 0 0
1 125 GLN QG 21 no 15.0 97.6 0.043 0.044 0.001 1 0 no 0.124 0 0
1 133 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 133 LEU QD 3 no 100.0 99.9 0.623 0.623 0.000 11 0 no 0.066 0 0
1 139 PRO QB 5 no 100.0 99.8 1.354 1.357 0.003 6 1 no 0.142 0 0
1 140 GLY QA 13 no 90.0 99.0 0.305 0.308 0.003 2 1 no 0.142 0 0
stop_
save_
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