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 |
|
|
483065 |
1uwo   |
5377 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1uwo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 17.6
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 55.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1274.129
_Stereo_assign_list.Total_e_high_states 1361.573
_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 GLU QB 26 no 50.0 18.2 0.220 1.208 0.988 6 0 yes 1.328 10 26
1 4 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 HIS QB 18 no 100.0 100.0 0.003 0.003 0.000 7 0 no 0.109 0 0
1 18 SER QB 17 no 45.0 2.1 0.828 38.756 37.928 7 0 yes 7.218 40 40
1 38 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QD 30 no 60.0 2.4 3.449 146.505 143.056 4 1 yes 11.600 40 40
1 48 LYS QG 20 no 65.0 3.3 0.435 13.111 12.676 7 2 yes 4.185 27 35
1 53 VAL QG 8 yes 95.0 44.7 5.273 11.790 6.517 8 1 yes 2.724 34 40
1 57 MET QG 4 no 55.0 8.7 20.189 231.678 211.489 9 0 yes 13.815 48 59
1 61 ASP QB 25 no 35.0 29.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 63 ASP QB 28 no 35.0 39.5 0.005 0.012 0.007 4 0 no 0.323 0 0
1 69 ASP QB 2 yes 80.0 2.3 5.245 224.775 219.530 10 0 yes 8.328 100 100
1 70 PHE QB 16 yes 100.0 99.8 0.121 0.121 0.000 7 0 no 0.058 0 0
1 74 MET QB 15 no 85.0 54.5 1.061 1.944 0.884 7 0 yes 2.203 5 13
1 85 HIS QB 6 no 5.0 0.0 0.000 9.667 9.667 8 0 yes 4.186 32 34
1 86 GLU QB 14 no 35.0 52.3 0.108 0.207 0.099 7 0 yes 1.077 1 2
1 89 GLU QB 24 no 90.0 67.0 0.018 0.026 0.009 6 0 no 0.445 0 0
2 2 GLU QB 23 no 60.0 21.9 0.264 1.207 0.943 6 0 yes 1.340 8 25
2 4 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 15 HIS QB 13 no 100.0 99.9 0.003 0.003 0.000 7 0 no 0.118 0 0
2 18 SER QB 12 no 60.0 5.9 2.464 42.022 39.558 7 0 yes 8.220 40 40
2 38 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 LYS QD 29 no 55.0 3.9 5.585 141.479 135.894 4 1 yes 11.466 40 40
2 48 LYS QG 19 no 55.0 18.0 2.627 14.611 11.984 7 2 yes 4.595 30 40
2 53 VAL QG 7 yes 95.0 47.3 5.586 11.818 6.232 8 1 yes 2.969 35 39
2 57 MET QG 3 no 60.0 9.9 23.122 232.986 209.864 9 0 yes 12.893 52 58
2 61 ASP QB 22 no 30.0 29.5 0.000 0.001 0.001 6 0 no 0.064 0 0
2 63 ASP QB 27 no 75.0 79.1 0.005 0.006 0.001 4 0 no 0.260 0 0
2 69 ASP QB 1 yes 100.0 3.7 8.420 224.937 216.517 10 0 yes 8.174 100 100
2 70 PHE QB 11 yes 100.0 99.1 0.140 0.141 0.001 7 0 no 0.161 0 0
2 74 MET QB 10 no 90.0 78.6 2.015 2.565 0.549 7 0 yes 1.523 3 12
2 85 HIS QB 5 no 0.0 0.0 0.000 9.663 9.663 8 0 yes 3.768 34 38
2 86 GLU QB 9 no 40.0 77.6 0.235 0.303 0.068 7 0 no 0.768 0 3
2 89 GLU QB 21 no 90.0 86.5 0.025 0.029 0.004 6 0 no 0.379 0 0
stop_
save_
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