NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448426 |
2nv3   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nv3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 7.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 70.481
_Stereo_assign_list.Total_e_high_states 312.723
_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 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 6 VAL QG 38 no 100.0 100.0 0.159 0.159 0.000 3 0 no 0.019 0 0
1 8 SER QB 66 no 100.0 100.0 0.265 0.265 0.000 1 0 no 0.000 0 0
1 9 GLY QA 27 no 100.0 99.4 5.510 5.542 0.032 5 2 no 0.300 0 0
1 10 GLY QA 49 no 100.0 99.6 2.063 2.072 0.009 2 0 no 0.187 0 0
1 11 GLU QB 65 no 100.0 100.0 0.770 0.770 0.000 1 0 no 0.000 0 0
1 11 GLU QG 64 no 100.0 100.0 0.540 0.540 0.000 1 0 no 0.010 0 0
1 12 LEU QB 53 no 100.0 0.0 0.000 0.010 0.010 2 2 no 0.151 0 0
1 15 TRP QB 23 no 100.0 99.9 2.049 2.051 0.001 5 0 no 0.086 0 0
1 16 GLU QG 48 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 17 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ILE QG 67 no 35.0 100.0 0.015 0.015 0.000 1 1 no 0.000 0 0
1 20 LEU QD 17 no 100.0 100.0 4.862 4.862 0.000 7 0 no 0.011 0 0
1 22 PRO QB 63 no 100.0 100.0 0.478 0.478 0.000 1 0 no 0.000 0 0
1 22 PRO QD 22 no 100.0 99.7 2.598 2.606 0.008 5 0 no 0.190 0 0
1 24 GLY QA 37 no 95.0 98.8 0.687 0.695 0.008 3 0 no 0.322 0 0
1 27 GLN QB 62 no 95.0 100.0 0.554 0.554 0.000 1 0 no 0.016 0 0
1 27 GLN QG 61 no 100.0 100.0 0.983 0.983 0.000 1 0 no 0.000 0 0
1 28 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 TYR QD 12 no 100.0 100.0 51.056 51.059 0.004 9 0 no 0.097 0 0
1 28 TYR QE 14 no 100.0 100.0 28.450 28.451 0.001 9 2 no 0.079 0 0
1 33 ILE QG 32 no 100.0 100.0 1.288 1.288 0.000 4 0 no 0.020 0 0
1 34 VAL QG 31 no 100.0 100.0 1.167 1.167 0.000 4 0 no 0.000 0 0
1 39 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 40 LEU QD 11 no 100.0 100.0 11.248 11.249 0.001 10 5 no 0.076 0 0
1 43 PHE QB 34 no 100.0 100.0 0.586 0.586 0.000 4 2 no 0.000 0 0
1 45 VAL QG 6 no 100.0 99.5 3.133 3.150 0.016 11 3 no 0.159 0 0
1 47 PRO QB 51 no 100.0 100.0 0.920 0.920 0.000 2 1 no 0.000 0 0
1 47 PRO QD 30 no 100.0 100.0 1.653 1.653 0.000 4 0 no 0.013 0 0
1 47 PRO QG 60 no 100.0 100.0 1.687 1.687 0.000 1 0 no 0.052 0 0
1 48 GLY QA 59 no 80.0 100.0 0.646 0.646 0.000 1 0 no 0.000 0 0
1 49 LEU QB 58 no 100.0 100.0 0.809 0.809 0.000 1 0 no 0.011 0 0
1 49 LEU QD 21 no 100.0 99.9 8.694 8.702 0.008 6 3 no 0.159 0 0
1 50 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QD 9 no 100.0 99.9 10.381 10.396 0.015 10 3 no 0.193 0 0
1 55 GLY QA 26 no 100.0 100.0 2.501 2.502 0.001 5 2 no 0.054 0 0
1 56 CYS QB 39 no 75.0 1.9 0.148 7.902 7.754 3 1 no 0.006 0 0
1 60 LEU QB 43 no 100.0 99.9 0.143 0.144 0.000 2 0 no 0.041 0 0
1 60 LEU QD 2 no 100.0 100.0 2.225 2.225 0.000 14 4 no 0.008 0 0
1 63 LEU QB 57 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.071 0 0
1 63 LEU QD 4 no 100.0 88.4 23.172 26.202 3.029 12 5 yes 2.711 9 9
1 64 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 PRO QD 36 no 100.0 100.0 0.506 0.506 0.000 3 0 no 0.000 0 0
1 67 LEU QB 42 no 100.0 100.0 1.023 1.023 0.000 2 0 no 0.000 0 0
1 67 LEU QD 16 no 100.0 100.0 9.014 9.016 0.002 8 3 no 0.064 0 0
1 68 GLN QB 55 no 100.0 100.0 0.930 0.930 0.000 1 0 no 0.000 0 0
1 70 GLY QA 33 no 100.0 99.5 0.929 0.934 0.004 4 2 no 0.213 0 0
1 71 SER QB 35 no 95.0 99.9 0.815 0.816 0.001 3 0 no 0.130 0 0
1 74 LEU QD 10 no 100.0 100.0 5.394 5.394 0.000 10 4 no 0.042 0 0
1 77 LEU QB 41 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.177 0 0
1 77 LEU QD 7 no 100.0 100.0 0.872 0.872 0.000 11 4 no 0.045 0 0
1 78 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 78 TYR QD 15 no 45.0 2.5 0.396 15.638 15.242 8 3 yes 3.227 60 63
1 78 TYR QE 13 no 45.0 18.3 3.218 17.583 14.365 9 2 yes 3.373 62 66
1 83 VAL QG 3 no 100.0 100.0 5.311 5.313 0.001 13 4 no 0.080 0 0
1 84 LEU QB 40 no 100.0 97.9 0.403 0.412 0.009 2 0 no 0.221 0 0
1 84 LEU QD 1 no 100.0 99.9 3.952 3.954 0.002 15 2 no 0.174 0 0
1 85 TYR QB 25 no 100.0 100.0 1.465 1.465 0.000 5 2 no 0.035 0 0
1 85 TYR QD 18 no 65.0 46.3 15.835 34.230 18.395 7 1 yes 4.084 86 90
1 85 TYR QE 29 no 65.0 41.6 3.835 9.223 5.388 4 0 yes 2.908 45 51
1 86 CYS QB 20 no 55.0 98.2 1.089 1.109 0.020 6 1 no 0.238 0 0
1 87 VAL QG 5 no 100.0 100.0 2.829 2.830 0.001 11 1 no 0.097 0 0
1 88 HIS QB 28 no 100.0 99.8 1.006 1.008 0.002 4 0 no 0.120 0 0
1 89 GLN QB 54 no 25.0 100.0 0.021 0.021 0.000 1 0 no 0.000 0 0
1 93 VAL QG 19 no 100.0 100.0 2.872 2.872 0.000 7 3 no 0.000 0 0
1 95 ASP QB 8 no 100.0 100.0 0.815 0.815 0.000 10 0 no 0.023 0 0
1 100 LEU QD 24 no 100.0 57.4 8.269 14.403 6.134 5 2 no 0.013 0 0
stop_
save_
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