NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
515995 |
1d3z   |
6457 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d3z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_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 10
_Stereo_assign_list.Total_e_low_states 0.553
_Stereo_assign_list.Total_e_high_states 151.148
_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 1 MET QB 21 no 100.0 96.8 0.366 0.378 0.012 20 17 no 0.120 0 0
1 2 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 4 PHE QB 20 no 100.0 97.6 2.504 2.565 0.062 20 0 no 0.255 0 0
1 5 VAL QG 2 no 100.0 99.8 45.082 45.170 0.088 68 30 no 0.255 0 0
1 17 VAL QG 1 no 100.0 100.0 40.874 40.874 0.001 96 36 no 0.058 0 0
1 18 GLU QB 27 no 100.0 100.0 0.221 0.221 0.000 14 0 no 0.000 0 0
1 19 PRO QB 22 no 100.0 98.8 0.404 0.409 0.005 19 1 no 0.160 0 0
1 20 SER QB 30 no 90.0 55.4 0.028 0.051 0.023 9 0 no 0.146 0 0
1 21 ASP QB 8 no 100.0 98.6 1.245 1.264 0.018 36 22 no 0.147 0 0
1 25 ASN QD 38 no 100.0 90.4 0.156 0.173 0.017 2 0 no 0.323 0 0
1 26 VAL QG 4 no 100.0 100.0 31.610 31.610 0.000 57 9 no 0.000 0 0
1 27 LYS QB 11 no 100.0 99.6 1.745 1.752 0.007 31 4 no 0.106 0 0
1 29 LYS QB 12 no 100.0 100.0 0.694 0.694 0.000 31 16 no 0.006 0 0
1 31 GLN QB 24 no 100.0 100.0 0.514 0.514 0.000 17 0 no 0.000 0 0
1 31 GLN QE 35 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.055 0 0
1 33 LYS QB 26 no 100.0 95.2 0.376 0.394 0.019 15 1 no 0.186 0 0
1 38 PRO QB 23 no 100.0 98.7 0.566 0.573 0.007 18 3 no 0.106 0 0
1 40 GLN QB 15 no 100.0 89.9 0.229 0.254 0.026 27 0 no 0.500 0 0
1 40 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QE 29 no 100.0 97.4 0.105 0.108 0.003 10 0 no 0.107 0 0
1 43 LEU QB 16 no 100.0 99.7 0.452 0.454 0.002 27 4 no 0.123 0 0
1 45 PHE QB 13 no 100.0 99.2 1.736 1.750 0.015 29 1 no 0.158 0 0
1 49 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 50 LEU QB 6 no 100.0 100.0 0.896 0.896 0.000 39 4 no 0.000 0 0
1 51 GLU QB 28 no 100.0 98.8 0.264 0.267 0.003 14 1 no 0.176 0 0
1 52 ASP QB 19 no 100.0 86.9 0.487 0.560 0.073 26 15 no 0.300 0 0
1 54 ARG QB 17 no 100.0 99.9 0.967 0.967 0.001 27 10 no 0.058 0 0
1 56 LEU QB 9 no 100.0 100.0 2.637 2.637 0.000 35 1 no 0.000 0 0
1 58 ASP QB 14 no 100.0 99.9 0.584 0.585 0.001 28 8 no 0.058 0 0
1 59 TYR QB 5 no 100.0 100.0 0.220 0.220 0.000 39 0 no 0.000 0 0
1 60 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 GLN QB 33 no 100.0 100.0 0.287 0.287 0.000 4 1 no 0.000 0 0
1 62 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 LYS QB 25 no 100.0 100.0 0.235 0.235 0.000 17 3 no 0.000 0 0
1 64 GLU QB 31 no 100.0 100.0 1.253 1.253 0.000 9 2 no 0.000 0 0
1 65 SER QB 10 no 100.0 100.0 0.888 0.888 0.000 33 0 no 0.000 0 0
1 68 HIS QB 18 no 100.0 99.0 0.318 0.321 0.003 26 3 no 0.076 0 0
1 69 LEU QB 7 no 100.0 99.9 1.453 1.454 0.001 37 5 no 0.075 0 0
1 70 VAL QG 3 no 100.0 98.5 11.198 11.366 0.168 58 4 no 0.394 0 0
stop_
save_
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