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 |
|
|
565649 |
3zob   |
19049 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_3zob
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 20.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.825
_Stereo_assign_list.Total_e_high_states 21.984
_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 7 LYS QD 56 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 8 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QB 54 yes 100.0 100.0 0.380 0.380 0.000 2 0 no 0.000 0 0
1 10 ARG QB 28 yes 85.0 99.9 0.191 0.191 0.000 6 0 no 0.030 0 0
1 13 PHE QB 5 no 95.0 65.8 0.000 0.001 0.000 17 4 no 0.025 0 0
1 16 GLU QB 27 yes 100.0 99.7 0.281 0.282 0.001 6 0 no 0.046 0 0
1 16 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 17 GLN QE 9 no 100.0 100.0 0.703 0.703 0.000 13 12 no 0.038 0 0
1 17 GLN QG 15 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 18 LEU QB 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.038 0 0
1 18 LEU QD 6 no 100.0 100.0 1.142 1.143 0.000 16 4 no 0.024 0 0
1 19 GLN QE 40 no 20.0 96.4 0.005 0.006 0.000 4 0 no 0.033 0 0
1 20 ARG QB 39 yes 100.0 100.0 0.538 0.538 0.000 4 0 no 0.036 0 0
1 20 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 20 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LEU QB 12 yes 100.0 99.7 0.220 0.221 0.001 11 0 no 0.059 0 0
1 21 LEU QD 1 no 100.0 100.0 6.554 6.554 0.000 33 6 no 0.034 0 0
1 25 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.011 0 0
1 28 ASN QB 17 no 10.0 31.5 0.106 0.336 0.230 9 4 yes 1.971 1 2
1 28 ASN QD 32 no 10.0 100.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 29 ARG QB 23 yes 100.0 99.5 0.886 0.890 0.004 8 0 no 0.107 0 0
1 29 ARG QD 53 no 85.0 99.8 0.040 0.040 0.000 2 0 no 0.827 0 1
1 29 ARG QG 22 yes 75.0 99.7 0.211 0.212 0.001 8 0 no 0.060 0 0
1 30 TYR QB 21 no 100.0 94.4 0.002 0.002 0.000 8 0 no 0.028 0 0
1 31 LEU QD 3 no 80.0 98.0 0.429 0.438 0.009 21 5 no 0.288 0 0
1 33 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 34 GLN QE 59 no 45.0 55.6 0.687 1.235 0.548 1 1 no 0.000 0 0
1 35 ARG QD 46 no 90.0 99.7 0.025 0.025 0.000 3 0 no 0.470 0 0
1 36 ARG QD 45 no 65.0 99.5 0.114 0.114 0.001 3 0 no 0.775 0 3
1 37 GLN QG 29 no 65.0 99.4 0.675 0.679 0.004 6 1 yes 1.489 5 11
1 39 LEU QB 16 no 100.0 99.3 0.008 0.008 0.000 9 3 no 0.288 0 0
1 39 LEU QD 13 no 100.0 99.9 2.111 2.113 0.002 10 2 no 0.068 0 0
1 41 GLN QG 51 no 90.0 84.7 0.000 0.001 0.000 2 0 no 0.078 0 0
1 42 GLU QB 31 no 50.0 93.2 0.021 0.022 0.002 5 0 no 0.355 0 0
1 42 GLU QG 44 yes 100.0 99.8 0.707 0.709 0.001 3 0 no 0.064 0 0
1 43 LEU QB 14 no 5.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 43 LEU QD 4 no 100.0 99.8 0.640 0.641 0.001 18 9 no 0.045 0 0
1 45 LEU QB 10 yes 100.0 99.9 0.894 0.895 0.001 12 0 no 0.040 0 0
1 45 LEU QD 2 no 95.0 100.0 0.211 0.211 0.000 24 9 no 0.000 0 0
1 46 ASN QB 11 no 100.0 100.0 0.005 0.005 0.000 12 4 no 0.232 0 0
1 46 ASN QD 43 no 25.0 100.0 0.010 0.010 0.000 4 4 no 0.000 0 0
1 47 GLU QG 36 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.083 0 0
1 49 GLN QB 8 yes 100.0 99.5 0.273 0.274 0.001 13 2 no 0.048 0 0
1 49 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ILE QG 42 no 100.0 99.6 0.011 0.011 0.000 4 1 no 0.308 0 0
1 51 LYS QB 35 no 30.0 87.5 0.017 0.019 0.002 4 0 no 0.505 0 1
1 52 ILE QG 34 no 65.0 58.5 0.000 0.000 0.000 4 0 no 0.028 0 0
1 53 TRP QB 20 no 100.0 100.0 0.002 0.002 0.000 8 0 no 0.165 0 0
1 54 PHE QB 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.046 0 0
1 55 GLN QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 56 ASN QB 24 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.068 0 0
1 56 ASN QD 30 no 5.0 100.0 0.013 0.013 0.000 6 4 no 0.009 0 0
1 57 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 57 LYS QD 49 yes 100.0 99.8 1.492 1.496 0.003 2 0 no 0.106 0 0
1 58 ARG QB 26 no 100.0 98.7 0.020 0.020 0.000 6 0 no 0.249 0 0
1 61 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 63 LYS QB 47 yes 100.0 100.0 1.535 1.535 0.000 2 0 no 0.034 0 0
stop_
save_
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