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 |
|
|
432837 |
2jtm   |
15415 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jtm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_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 20
_Stereo_assign_list.Total_e_low_states 0.094
_Stereo_assign_list.Total_e_high_states 72.776
_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 4 GLY QA 66 no 25.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 7 PRO QB 44 no 100.0 100.0 2.430 2.430 0.000 13 5 no 0.039 0 0
1 7 PRO QD 39 no 100.0 100.0 0.612 0.612 0.000 16 6 no 0.039 0 0
1 8 VAL QG 5 no 100.0 100.0 3.634 3.634 0.000 37 17 no 0.000 0 0
1 9 LYS QB 60 no 75.0 99.7 0.282 0.283 0.001 8 3 no 0.058 0 0
1 9 LYS QG 43 no 90.0 99.9 0.685 0.685 0.001 13 4 no 0.085 0 0
1 10 VAL QG 2 no 100.0 100.0 9.198 9.201 0.003 54 14 no 0.087 0 0
1 13 PRO QB 55 no 100.0 96.7 0.022 0.023 0.001 9 5 no 0.045 0 0
1 13 PRO QD 13 no 100.0 99.8 0.667 0.669 0.002 25 6 no 0.056 0 0
1 13 PRO QG 38 no 100.0 99.9 0.319 0.319 0.000 16 4 no 0.071 0 0
1 15 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LYS QB 58 no 90.0 99.8 0.186 0.186 0.000 8 2 no 0.070 0 0
1 16 LYS QG 49 no 45.0 98.9 0.305 0.308 0.003 11 2 no 0.198 0 0
1 17 GLU QG 42 no 50.0 99.4 0.388 0.390 0.002 13 0 no 0.119 0 0
1 19 GLU QG 61 no 30.0 99.9 0.223 0.223 0.000 7 1 no 0.050 0 0
1 20 LEU QB 17 no 100.0 100.0 3.103 3.104 0.001 23 7 no 0.053 0 0
1 20 LEU QD 4 no 100.0 98.6 0.120 0.122 0.002 37 16 no 0.048 0 0
1 21 VAL QG 15 no 100.0 99.9 2.867 2.869 0.002 24 10 no 0.071 0 0
1 22 PRO QB 10 no 100.0 100.0 1.041 1.041 0.000 30 15 no 0.043 0 0
1 22 PRO QD 25 no 100.0 100.0 0.000 0.000 0.000 20 10 no 0.019 0 0
1 22 PRO QG 12 no 100.0 100.0 1.230 1.230 0.001 27 14 no 0.058 0 0
1 23 GLU QB 46 no 75.0 96.8 0.076 0.078 0.002 12 4 no 0.150 0 0
1 23 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.056 0 0
1 25 VAL QG 6 no 100.0 100.0 8.916 8.917 0.001 36 11 no 0.075 0 0
1 26 TRP QB 24 no 100.0 100.0 1.447 1.447 0.000 20 3 no 0.009 0 0
1 28 LEU QB 22 no 100.0 100.0 3.632 3.632 0.001 22 10 no 0.055 0 0
1 28 LEU QD 9 no 100.0 100.0 6.845 6.845 0.000 30 7 no 0.043 0 0
1 30 PRO QB 53 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.026 0 0
1 30 PRO QD 29 no 85.0 99.8 0.400 0.401 0.001 19 10 no 0.062 0 0
1 32 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ARG QB 51 no 65.0 99.6 0.223 0.224 0.001 10 2 no 0.069 0 0
1 35 GLY QA 57 no 95.0 100.0 0.833 0.833 0.000 8 2 no 0.009 0 0
1 36 VAL QG 37 no 100.0 100.0 0.656 0.656 0.000 16 4 no 0.037 0 0
1 37 LYS QB 14 no 100.0 99.7 0.615 0.617 0.002 24 9 no 0.080 0 0
1 37 LYS QD 41 no 65.0 99.7 0.035 0.035 0.000 14 9 no 0.036 0 0
1 37 LYS QE 32 no 75.0 99.9 0.308 0.308 0.000 18 11 no 0.045 0 0
1 37 LYS QG 28 no 100.0 100.0 1.225 1.225 0.000 19 7 no 0.020 0 0
1 38 ILE QG 30 no 100.0 99.7 0.327 0.327 0.001 18 2 no 0.056 0 0
1 39 GLY QA 3 no 100.0 100.0 0.899 0.900 0.000 37 15 no 0.039 0 0
1 40 LEU QB 21 no 100.0 99.2 0.004 0.004 0.000 22 6 no 0.073 0 0
1 40 LEU QD 11 no 100.0 100.0 0.005 0.005 0.000 29 8 no 0.087 0 0
1 41 PHE QB 16 no 55.0 9.9 0.001 0.005 0.005 23 2 no 0.087 0 0
1 42 LYS QB 36 no 100.0 100.0 0.240 0.240 0.000 16 4 no 0.023 0 0
1 42 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.000 0 0
1 43 ASP QB 23 no 100.0 99.9 0.681 0.682 0.001 20 1 no 0.056 0 0
1 44 PRO QB 54 no 85.0 95.2 0.031 0.032 0.002 9 5 no 0.103 0 0
1 44 PRO QD 34 no 100.0 100.0 0.038 0.038 0.000 17 10 no 0.013 0 0
1 44 PRO QG 47 no 25.0 94.2 0.016 0.017 0.001 12 9 no 0.068 0 0
1 47 GLY QA 48 no 85.0 97.1 0.127 0.131 0.004 11 2 no 0.087 0 0
1 48 LYS QB 52 no 100.0 100.0 0.889 0.889 0.000 9 0 no 0.000 0 0
1 51 ARG QB 35 no 100.0 99.3 1.270 1.279 0.009 16 2 no 0.116 0 0
1 51 ARG QG 40 no 100.0 100.0 0.682 0.683 0.000 15 0 no 0.050 0 0
1 52 HIS QB 19 no 100.0 100.0 3.942 3.942 0.000 22 4 no 0.045 0 0
1 53 LYS QB 56 no 50.0 100.0 0.441 0.441 0.000 8 0 no 0.037 0 0
1 54 LEU QB 18 no 100.0 96.6 0.461 0.477 0.016 23 14 no 0.145 0 0
1 54 LEU QD 1 no 100.0 99.8 2.553 2.557 0.004 60 28 no 0.103 0 0
1 55 PRO QB 26 no 100.0 99.3 0.065 0.065 0.000 20 12 no 0.049 0 0
1 55 PRO QD 8 no 100.0 0.1 0.000 0.017 0.017 33 22 no 0.145 0 0
1 55 PRO QG 27 no 100.0 100.0 0.645 0.646 0.000 20 15 no 0.029 0 0
1 56 ASP QB 62 no 75.0 95.3 0.047 0.049 0.002 6 0 no 0.146 0 0
1 57 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 TYR QB 7 no 100.0 100.0 4.272 4.272 0.001 36 22 no 0.050 0 0
1 59 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.057 0 0
1 59 PRO QD 31 no 90.0 99.7 1.157 1.160 0.003 18 5 no 0.086 0 0
1 60 ILE QG 33 no 100.0 100.0 1.370 1.370 0.000 17 4 no 0.041 0 0
stop_
save_
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