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 |
|
|
381610 |
1j3x   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j3x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 30
_Stereo_assign_list.Total_e_low_states 0.046
_Stereo_assign_list.Total_e_high_states 12.072
_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 3 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QB 25 no 100.0 1.2 0.000 0.000 0.000 12 8 no 0.049 0 0
1 6 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 6 PRO QG 68 no 100.0 100.0 0.008 0.008 0.000 6 6 no 0.215 0 0
1 7 ASN QB 43 no 100.0 0.0 0.000 0.008 0.008 9 5 no 0.215 0 0
1 7 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.049 0 0
1 8 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PRO QB 22 no 86.7 100.0 0.473 0.473 0.000 13 8 no 0.009 0 0
1 9 PRO QD 52 no 10.0 100.0 0.009 0.009 0.000 8 2 no 0.008 0 0
1 10 ARG QB 37 no 26.7 99.2 0.024 0.024 0.000 10 2 no 0.045 0 0
1 11 GLY QA 51 no 26.7 100.0 0.045 0.045 0.000 8 0 no 0.000 0 0
1 12 LYS QB 6 no 96.7 99.8 0.094 0.094 0.000 20 4 no 0.039 0 0
1 12 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QG 21 no 93.3 99.9 0.105 0.105 0.000 13 4 no 0.039 0 0
1 13 MET QB 34 no 36.7 98.7 0.002 0.003 0.000 10 0 no 0.031 0 0
1 13 MET QG 33 no 3.3 100.0 0.006 0.006 0.000 10 0 no 0.000 0 0
1 14 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.034 0 0
1 15 SER QB 32 no 100.0 79.2 0.000 0.000 0.000 10 0 no 0.004 0 0
1 18 PHE QB 26 no 13.3 95.4 0.000 0.000 0.000 11 0 no 0.007 0 0
1 19 PHE QB 16 no 100.0 100.0 0.179 0.179 0.000 14 0 no 0.013 0 0
1 20 VAL QG 1 no 100.0 100.0 0.935 0.935 0.000 44 13 no 0.000 0 0
1 21 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.004 0 0
1 23 SER QB 13 no 100.0 100.0 0.197 0.197 0.000 15 4 no 0.000 0 0
1 24 ARG QB 14 no 100.0 100.0 0.000 0.000 0.000 15 5 no 0.009 0 0
1 25 GLU QB 66 no 80.0 89.8 0.008 0.009 0.001 6 0 no 0.117 0 0
1 25 GLU QG 42 no 30.0 99.9 0.062 0.063 0.000 9 3 no 0.014 0 0
1 26 GLU QB 40 no 3.3 100.0 0.086 0.086 0.000 9 0 no 0.021 0 0
1 26 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 27 HIS QB 15 no 83.3 99.8 0.401 0.402 0.001 14 0 no 0.067 0 0
1 28 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QG 39 no 76.7 100.0 0.246 0.246 0.000 9 0 no 0.002 0 0
1 30 LYS QB 19 no 93.3 99.5 0.353 0.354 0.002 14 4 no 0.079 0 0
1 30 LYS QG 18 no 76.7 79.4 0.009 0.012 0.002 14 4 no 0.181 0 0
1 31 HIS QB 5 no 16.7 99.9 0.004 0.004 0.000 21 3 no 0.008 0 0
1 32 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 36 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 35 7 no 0.000 0 0
1 37 ASN QD 24 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 38 PHE QB 12 no 96.7 92.4 0.010 0.011 0.001 15 3 no 0.124 0 0
1 40 GLU QG 54 no 100.0 63.3 0.000 0.000 0.000 8 4 no 0.042 0 0
1 41 PHE QB 9 no 100.0 100.0 2.970 2.971 0.001 16 4 no 0.058 0 0
1 42 SER QB 10 no 100.0 0.0 0.000 0.018 0.018 16 7 no 0.300 0 0
1 43 LYS QB 7 no 100.0 99.8 3.297 3.303 0.006 18 3 no 0.097 0 0
1 43 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 LYS QG 50 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.058 0 0
1 45 CYS QB 3 no 50.0 87.3 0.005 0.005 0.001 26 4 no 0.029 0 0
1 46 SER QB 31 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.160 0 0
1 47 GLU QG 59 no 100.0 100.0 0.319 0.320 0.000 7 1 no 0.018 0 0
1 49 TRP QB 11 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 50 LYS QB 30 no 100.0 99.5 0.039 0.039 0.000 10 0 no 0.026 0 0
1 50 LYS QG 72 no 36.7 99.6 0.035 0.035 0.000 4 0 no 0.026 0 0
1 52 MET QB 4 no 30.0 99.8 0.042 0.042 0.000 21 2 no 0.034 0 0
1 55 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 GLU QB 17 no 100.0 96.1 0.013 0.014 0.001 14 2 no 0.031 0 0
1 56 GLU QG 29 no 80.0 99.9 0.087 0.087 0.000 10 0 no 0.013 0 0
1 57 LYS QB 69 no 60.0 99.9 0.185 0.185 0.000 5 0 no 0.052 0 0
1 57 LYS QG 64 no 90.0 100.0 0.297 0.297 0.000 6 0 no 0.008 0 0
1 58 SER QB 53 no 100.0 100.0 0.012 0.012 0.000 8 3 no 0.000 0 0
1 59 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 61 GLU QB 8 no 40.0 100.0 0.098 0.098 0.000 17 3 no 0.004 0 0
1 62 ASP QB 48 no 46.7 100.0 0.012 0.012 0.000 8 0 no 0.001 0 0
1 63 MET QB 20 no 100.0 100.0 0.458 0.458 0.000 13 4 no 0.004 0 0
1 63 MET QG 38 no 6.7 100.0 0.023 0.023 0.000 10 4 no 0.007 0 0
1 65 LYS QB 27 no 100.0 100.0 0.337 0.337 0.000 10 0 no 0.002 0 0
1 65 LYS QD 57 no 60.0 100.0 0.232 0.232 0.000 7 0 no 0.004 0 0
1 66 SER QB 47 no 16.7 100.0 0.001 0.001 0.000 8 0 no 0.001 0 0
1 68 LYS QB 46 no 86.7 100.0 0.028 0.028 0.000 8 0 no 0.000 0 0
1 70 ARG QB 45 no 30.0 99.9 0.045 0.045 0.000 8 0 no 0.021 0 0
1 70 ARG QG 56 no 36.7 100.0 0.123 0.123 0.000 7 0 no 0.008 0 0
1 71 TYR QB 23 no 13.3 99.1 0.003 0.003 0.000 12 0 no 0.025 0 0
1 73 ARG QG 44 no 76.7 100.0 0.084 0.084 0.000 8 0 no 0.000 0 0
1 74 GLU QG 36 no 50.0 92.8 0.008 0.008 0.001 10 2 no 0.049 0 0
1 75 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 76 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LYS QG 62 no 50.0 99.9 0.013 0.013 0.000 6 0 no 0.014 0 0
1 77 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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