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 |
|
|
573684 |
2m59   |
19041 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m59
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 6.3
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 12.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 187.974
_Stereo_assign_list.Total_e_high_states 435.274
_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 GLU QB 62 no 90.0 100.0 0.077 0.077 0.000 1 0 no 0.000 0 0
1 4 ASN QB 22 no 100.0 100.0 0.064 0.064 0.000 5 1 no 0.000 0 0
1 4 ASN QD 64 no 50.0 100.0 0.028 0.028 0.000 1 1 no 0.000 0 0
1 5 LEU QD 40 no 100.0 99.9 8.541 8.548 0.007 3 0 no 0.089 0 0
1 6 GLU QB 8 yes 100.0 17.3 5.880 33.962 28.083 7 0 yes 5.236 10 20
1 6 GLU QG 34 no 100.0 99.2 1.963 1.979 0.015 4 0 no 0.143 0 0
1 7 ILE QG 33 no 100.0 99.3 0.980 0.987 0.007 4 0 no 0.084 0 0
1 8 ILE QG 54 no 100.0 100.0 0.587 0.587 0.000 2 0 no 0.000 0 0
1 9 ILE QG 61 no 100.0 99.8 0.907 0.909 0.002 1 0 no 0.056 0 0
1 10 LEU QB 4 no 100.0 100.0 1.037 1.037 0.000 8 0 no 0.000 0 0
1 10 LEU QD 7 yes 100.0 37.2 19.938 53.633 33.694 7 0 yes 4.698 20 40
1 11 VAL QG 32 no 100.0 99.7 1.961 1.966 0.005 4 0 no 0.072 0 0
1 15 VAL QG 3 no 100.0 100.0 11.436 11.436 0.000 8 0 no 0.000 0 0
1 16 ILE QG 39 no 100.0 94.6 0.473 0.500 0.027 3 0 no 0.167 0 0
1 18 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PHE QB 10 no 100.0 99.5 1.992 2.001 0.009 7 1 no 0.153 0 0
1 21 TRP QB 38 no 90.0 88.4 0.004 0.004 0.000 3 0 no 0.110 0 0
1 22 LEU QB 52 no 90.0 100.0 0.848 0.848 0.000 2 0 no 0.000 0 0
1 23 LEU QD 21 no 100.0 81.7 24.851 30.421 5.570 5 1 yes 2.537 13 20
1 24 LEU QD 12 no 100.0 38.4 16.530 43.045 26.514 6 0 yes 4.209 20 20
1 25 VAL QG 42 no 100.0 99.9 8.014 8.022 0.008 3 1 no 0.098 0 0
1 26 ILE QG 31 no 100.0 96.9 0.120 0.123 0.004 4 0 no 0.075 0 0
1 27 ILE QG 30 no 100.0 100.0 0.582 0.582 0.000 4 0 no 0.000 0 0
1 28 LEU QB 18 no 100.0 100.0 1.847 1.847 0.000 5 0 no 0.007 0 0
1 28 LEU QD 17 no 100.0 100.0 4.950 4.950 0.000 5 0 no 0.029 0 0
1 29 ARG QD 58 no 100.0 93.9 0.423 0.450 0.027 2 1 no 0.151 0 0
1 29 ARG QG 51 no 100.0 100.0 0.782 0.782 0.000 2 0 no 0.000 0 0
1 31 VAL QG 57 no 100.0 100.0 6.108 6.109 0.001 2 1 no 0.038 0 0
1 33 ARG QB 29 no 90.0 86.6 0.125 0.144 0.019 4 0 no 0.153 0 0
1 33 ARG QG 50 no 100.0 99.8 1.225 1.227 0.002 2 0 no 0.042 0 0
1 35 ASN QB 14 no 10.0 100.0 0.002 0.002 0.000 6 2 no 0.001 0 0
1 35 ASN QD 44 no 100.0 100.0 1.418 1.418 0.000 3 3 no 0.001 0 0
2 1 GLU QB 60 no 90.0 100.0 0.077 0.077 0.000 1 0 no 0.000 0 0
2 4 ASN QB 20 no 100.0 100.0 0.064 0.064 0.000 5 1 no 0.000 0 0
2 4 ASN QD 63 no 50.0 100.0 0.028 0.028 0.000 1 1 no 0.000 0 0
2 5 LEU QD 37 no 100.0 99.9 8.542 8.549 0.007 3 0 no 0.088 0 0
2 6 GLU QB 6 yes 100.0 17.3 5.874 33.958 28.084 7 0 yes 5.234 10 20
2 6 GLU QG 28 no 100.0 99.2 1.959 1.975 0.015 4 0 no 0.136 0 0
2 7 ILE QG 27 no 100.0 99.3 0.980 0.986 0.007 4 0 no 0.084 0 0
2 8 ILE QG 49 no 100.0 100.0 0.587 0.587 0.000 2 0 no 0.000 0 0
2 9 ILE QG 59 no 100.0 99.8 0.906 0.908 0.002 1 0 no 0.055 0 0
2 10 LEU QB 2 no 100.0 100.0 1.037 1.037 0.000 8 0 no 0.000 0 0
2 10 LEU QD 5 yes 100.0 37.3 20.005 53.636 33.630 7 0 yes 4.695 20 40
2 11 VAL QG 26 no 100.0 99.7 1.960 1.966 0.005 4 0 no 0.075 0 0
2 15 VAL QG 1 no 100.0 100.0 11.464 11.464 0.000 8 0 no 0.000 0 0
2 16 ILE QG 36 no 100.0 94.6 0.474 0.501 0.027 3 0 no 0.165 0 0
2 18 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 PHE QB 9 no 100.0 99.6 1.986 1.995 0.009 7 1 no 0.153 0 0
2 21 TRP QB 35 no 90.0 90.9 0.004 0.004 0.000 3 0 no 0.111 0 0
2 22 LEU QB 47 no 90.0 100.0 0.844 0.844 0.000 2 0 no 0.000 0 0
2 23 LEU QD 19 no 100.0 81.7 24.791 30.343 5.552 5 1 yes 2.533 13 20
2 24 LEU QD 11 no 100.0 38.3 16.530 43.107 26.577 6 0 yes 4.210 20 20
2 25 VAL QG 41 no 100.0 99.9 8.014 8.022 0.008 3 1 no 0.099 0 0
2 26 ILE QG 25 no 100.0 96.9 0.120 0.124 0.004 4 0 no 0.073 0 0
2 27 ILE QG 24 no 100.0 100.0 0.589 0.589 0.000 4 0 no 0.000 0 0
2 28 LEU QB 16 no 100.0 100.0 1.847 1.847 0.000 5 0 no 0.007 0 0
2 28 LEU QD 15 no 100.0 100.0 4.956 4.956 0.000 5 0 no 0.028 0 0
2 29 ARG QD 56 no 100.0 94.0 0.423 0.450 0.027 2 1 no 0.151 0 0
2 29 ARG QG 46 no 100.0 100.0 0.784 0.784 0.000 2 0 no 0.000 0 0
2 31 VAL QG 55 no 100.0 100.0 6.034 6.035 0.001 2 1 no 0.039 0 0
2 33 ARG QB 23 no 90.0 86.7 0.128 0.147 0.020 4 0 no 0.154 0 0
2 33 ARG QG 45 no 100.0 99.9 1.224 1.225 0.002 2 0 no 0.036 0 0
2 35 ASN QB 13 no 10.0 100.0 0.002 0.002 0.000 6 2 no 0.000 0 0
2 35 ASN QD 43 no 100.0 100.0 1.379 1.379 0.000 3 3 no 0.004 0 0
stop_
save_
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