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 |
|
|
521837 |
2l70   |
17330 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l70
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 25.6
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 59.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 67.363
_Stereo_assign_list.Total_e_high_states 108.624
_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 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 GLU QB 38 no 93.3 94.9 0.027 0.028 0.001 2 0 no 0.125 0 0
1 4 GLY QA 19 no 60.0 30.7 0.845 2.757 1.912 6 0 yes 1.732 10 16
1 6 PHE QB 12 no 100.0 26.6 1.381 5.196 3.816 8 0 yes 2.595 16 35
1 7 ILE QG 33 no 93.3 8.4 0.032 0.384 0.352 3 0 yes 0.680 0 14
1 8 SER QB 15 no 80.0 36.1 3.225 8.929 5.704 7 1 yes 2.229 19 44
1 9 ASP QB 23 yes 100.0 49.6 0.850 1.713 0.863 5 1 no 0.301 0 0
1 10 TYR QB 14 yes 100.0 52.6 0.502 0.953 0.452 7 0 yes 0.798 0 15
1 11 SER QB 28 yes 100.0 45.5 0.162 0.356 0.194 4 0 no 0.561 0 1
1 12 ILE QG 37 no 73.3 35.2 0.164 0.467 0.302 2 0 no 0.860 0 4
1 14 MET QG 32 yes 86.7 78.9 0.544 0.689 0.146 3 0 no 0.874 0 2
1 15 ASP QB 18 no 60.0 27.6 2.335 8.450 6.115 6 0 yes 4.406 9 27
1 16 LYS QG 36 no 13.3 6.1 0.003 0.050 0.047 2 0 no 0.420 0 0
1 17 ILE QG 17 no 80.0 7.3 0.808 11.025 10.217 6 0 yes 3.338 16 45
1 18 HIS QB 13 no 40.0 22.4 2.136 9.553 7.417 7 0 yes 4.044 25 32
1 19 GLN QE 30 no 66.7 100.0 0.094 0.094 0.000 4 4 no 0.000 0 0
1 19 GLN QG 11 yes 86.7 31.1 0.310 0.995 0.686 9 4 yes 1.644 1 16
1 20 GLN QB 8 no 100.0 68.0 0.373 0.549 0.175 9 0 no 0.530 0 1
1 20 GLN QE 34 no 40.0 78.5 0.217 0.276 0.059 3 1 no 0.181 0 0
1 21 ASP QB 22 no 100.0 39.9 0.408 1.024 0.615 5 0 yes 0.795 0 18
1 22 PHE QB 7 no 86.7 43.8 0.759 1.732 0.973 9 0 yes 0.953 0 18
1 23 VAL QG 2 yes 100.0 23.5 1.578 6.714 5.136 17 2 yes 2.901 15 16
1 24 ASN QB 10 no 100.0 82.9 2.257 2.724 0.467 9 3 no 0.697 0 10
1 24 ASN QD 9 yes 100.0 80.2 0.326 0.406 0.080 9 3 no 0.449 0 0
1 25 TRP QB 6 no 100.0 60.6 3.066 5.057 1.991 10 0 yes 1.894 14 15
1 26 LEU QB 4 no 100.0 31.6 2.982 9.437 6.455 12 3 yes 2.312 30 30
1 26 LEU QD 1 no 73.3 42.3 3.166 7.478 4.312 21 4 yes 2.117 36 59
1 27 LEU QD 5 yes 100.0 81.5 2.483 3.048 0.565 10 0 yes 1.160 1 15
1 29 GLN QB 21 no 100.0 82.8 3.844 4.643 0.800 5 0 yes 1.134 1 22
1 29 GLN QE 3 no 66.7 1.9 0.032 1.660 1.628 14 0 yes 1.568 8 28
1 30 LYS QB 16 no 66.7 47.5 0.371 0.781 0.410 6 0 yes 1.456 1 13
1 31 GLY QA 27 yes 93.3 73.0 0.893 1.223 0.330 4 0 yes 1.141 1 2
1 32 LYS QB 20 no 66.7 61.8 4.268 6.905 2.636 5 0 yes 3.763 19 32
1 33 LYS QB 26 no 73.3 19.7 0.398 2.023 1.625 4 0 yes 1.403 21 21
1 33 LYS QG 25 yes 80.0 27.9 0.296 1.059 0.763 4 0 yes 1.372 2 17
1 34 ASN QD 31 no 33.3 99.9 0.082 0.082 0.000 3 0 no 0.040 0 0
1 35 ASP QB 24 no 66.7 24.2 0.035 0.146 0.111 4 0 no 0.859 0 3
1 39 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 ILE QG 35 no 60.0 54.7 0.010 0.019 0.008 2 0 no 0.342 0 0
stop_
save_
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