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 |
|
|
406781 |
1xwh   |
6374 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xwh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.6
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 8.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.650
_Stereo_assign_list.Total_e_high_states 59.971
_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 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 3 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 GLN QB 48 no 55.0 27.1 0.051 0.187 0.136 5 0 yes 1.121 1 4
1 7 ASN QB 45 no 65.0 8.9 0.001 0.013 0.012 6 0 no 0.280 0 0
1 10 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 CYS QB 8 no 70.0 98.2 0.034 0.035 0.001 17 2 no 0.820 0 1
1 13 VAL QG 9 no 100.0 99.9 10.030 10.037 0.007 17 5 no 0.372 0 0
1 14 CYS QB 35 no 95.0 96.8 0.209 0.216 0.007 8 1 no 0.372 0 0
1 15 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 ARG QG 29 no 20.0 62.4 0.007 0.011 0.004 10 4 no 0.265 0 0
1 16 ASP QB 52 yes 90.0 98.9 0.135 0.136 0.001 4 0 no 0.121 0 0
1 17 GLY QA 26 yes 100.0 99.8 0.104 0.104 0.000 11 4 no 0.035 0 0
1 18 GLY QA 51 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.117 0 0
1 20 LEU QB 15 no 100.0 100.0 0.985 0.985 0.000 14 4 no 0.000 0 0
1 20 LEU QD 1 no 100.0 99.9 29.060 29.091 0.031 37 10 no 0.077 0 0
1 21 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 22 CYS QB 50 no 60.0 45.9 0.002 0.005 0.002 4 0 no 0.136 0 0
1 23 CYS QB 11 no 5.0 37.0 0.001 0.004 0.002 16 2 no 0.212 0 0
1 24 ASP QB 13 no 30.0 49.6 0.117 0.236 0.119 14 2 no 0.538 0 2
1 25 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 CYS QB 39 no 45.0 95.1 0.031 0.033 0.002 8 4 no 0.119 0 0
1 27 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.066 0 0
1 27 PRO QD 20 no 10.0 31.2 0.001 0.003 0.002 13 11 no 0.119 0 0
1 27 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 ARG QB 10 no 90.0 100.0 0.034 0.034 0.000 17 6 no 0.000 0 0
1 28 ARG QD 17 no 45.0 53.2 0.105 0.197 0.092 14 8 no 0.936 0 2
1 28 ARG QG 23 no 80.0 90.8 0.024 0.026 0.002 12 6 no 0.580 0 1
1 30 PHE QB 6 no 20.0 14.9 0.045 0.300 0.255 18 4 no 0.043 0 0
1 31 HIS QB 27 no 100.0 100.0 0.316 0.316 0.000 10 0 no 0.000 0 0
1 32 LEU QB 28 no 100.0 99.9 0.596 0.597 0.001 10 4 no 0.000 0 0
1 32 LEU QD 2 no 90.0 88.5 5.390 6.091 0.701 31 12 yes 1.588 6 11
1 34 CYS QB 25 no 10.0 89.1 0.001 0.001 0.000 11 4 no 0.033 0 0
1 35 LEU QB 19 no 95.0 96.7 0.405 0.418 0.014 13 4 no 0.524 0 1
1 35 LEU QD 3 no 80.0 51.3 1.489 2.904 1.415 27 8 yes 1.942 13 24
1 36 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 37 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 37 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 38 PRO QB 24 no 55.0 90.8 0.001 0.001 0.000 11 4 no 0.044 0 0
1 38 PRO QD 30 no 5.0 100.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 38 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 LEU QD 7 no 80.0 88.7 2.874 3.240 0.366 17 2 yes 1.191 4 7
1 42 ILE QG 14 no 65.0 97.2 0.016 0.016 0.000 14 4 no 0.138 0 0
1 43 PRO QB 36 no 45.0 100.0 0.001 0.001 0.000 8 2 no 0.000 0 0
1 43 PRO QD 5 no 65.0 18.0 0.036 0.200 0.164 19 10 no 0.588 0 1
1 43 PRO QG 22 no 50.0 93.7 0.046 0.050 0.003 12 6 no 0.249 0 0
1 47 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 48 ARG QG 12 no 55.0 27.8 0.111 0.400 0.289 16 6 yes 1.300 2 7
1 49 CYS QB 4 no 100.0 100.0 0.288 0.288 0.000 20 2 no 0.000 0 0
1 52 CYS QB 37 no 70.0 96.9 0.005 0.006 0.000 8 4 no 0.042 0 0
1 53 LEU QB 42 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 53 LEU QD 31 no 100.0 100.0 3.697 3.697 0.000 9 3 no 0.000 0 0
1 61 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 62 PRO QD 16 no 15.0 99.9 0.007 0.007 0.000 14 7 no 0.008 0 0
1 62 PRO QG 32 no 85.0 99.4 0.046 0.046 0.000 9 4 no 0.049 0 0
1 63 ARG QG 43 no 50.0 46.5 0.017 0.037 0.020 6 0 no 0.241 0 0
stop_
save_
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