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 |
|
|
636491 |
6j4i   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6j4i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_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 0.306
_Stereo_assign_list.Total_e_high_states 87.847
_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 18 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 45 no 35.0 99.8 0.091 0.092 0.000 2 0 no 0.043 0 0
1 24 LEU QB 34 no 35.0 67.7 0.010 0.014 0.005 5 0 no 0.286 0 0
1 32 TYR QB 33 no 75.0 98.4 0.509 0.517 0.008 5 0 no 0.140 0 0
1 34 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 LYS QB 20 no 90.0 97.7 0.365 0.373 0.008 8 0 no 0.266 0 0
1 36 LYS QG 10 no 100.0 99.8 1.197 1.200 0.002 11 0 no 0.095 0 0
1 37 VAL QG 3 no 100.0 99.9 6.111 6.114 0.003 23 3 no 0.094 0 0
1 40 GLN QB 29 no 60.0 97.3 0.168 0.172 0.005 6 1 no 0.183 0 0
1 41 ASP QB 24 no 40.0 99.5 0.091 0.091 0.000 7 1 no 0.048 0 0
1 43 SER QB 35 no 30.0 99.9 0.101 0.101 0.000 5 1 no 0.037 0 0
1 44 GLU QB 40 no 40.0 100.0 0.017 0.017 0.000 3 0 no 0.000 0 0
1 49 VAL QG 38 no 55.0 66.7 0.002 0.003 0.001 4 0 no 0.066 0 0
1 51 MET QB 37 no 10.0 59.2 0.001 0.002 0.001 4 0 no 0.064 0 0
1 54 HIS QB 18 no 100.0 99.7 0.901 0.904 0.002 9 1 no 0.084 0 0
1 56 LYS QG 42 no 65.0 99.7 0.637 0.639 0.002 3 1 no 0.084 0 0
1 58 LEU QB 49 no 95.0 69.8 0.000 0.001 0.000 1 0 no 0.063 0 0
1 58 LEU QD 36 no 60.0 99.2 0.231 0.232 0.002 4 0 no 0.101 0 0
1 62 TYR QB 41 no 10.0 99.3 0.006 0.006 0.000 3 1 no 0.029 0 0
1 62 TYR QE 28 no 100.0 99.8 3.769 3.775 0.006 6 1 no 0.135 0 0
1 63 CYS QB 15 no 100.0 94.8 0.904 0.953 0.049 10 3 no 0.393 0 0
1 64 GLN QG 11 no 100.0 98.4 2.360 2.399 0.039 11 1 no 0.299 0 0
1 68 VAL QG 26 no 100.0 100.0 4.767 4.768 0.001 7 3 no 0.067 0 0
1 71 ASN QB 22 no 85.0 80.1 0.003 0.003 0.001 7 0 no 0.120 0 0
1 72 SER QB 19 no 95.0 99.8 0.813 0.814 0.002 8 0 no 0.123 0 0
1 73 LEU QB 14 no 100.0 99.7 1.038 1.041 0.003 10 2 no 0.091 0 0
1 75 LEU QB 13 no 100.0 98.2 0.908 0.925 0.017 11 3 no 0.152 0 0
1 76 LEU QB 21 no 100.0 99.9 1.660 1.661 0.001 7 0 no 0.130 0 0
1 76 LEU QD 5 no 100.0 99.7 12.197 12.238 0.041 19 8 no 0.238 0 0
1 77 PHE QB 8 no 95.0 99.4 0.307 0.309 0.002 16 4 no 0.109 0 0
1 78 GLU QB 23 no 100.0 100.0 0.255 0.255 0.000 7 1 no 0.000 0 0
1 78 GLU QG 7 no 100.0 99.9 0.359 0.359 0.000 18 3 no 0.039 0 0
1 79 GLY QA 16 no 100.0 100.0 0.675 0.675 0.000 10 5 no 0.013 0 0
1 80 GLN QB 12 no 100.0 99.7 0.317 0.318 0.001 11 3 no 0.074 0 0
1 85 ASN QB 27 no 45.0 95.1 0.138 0.145 0.007 6 0 no 0.189 0 0
1 86 HIS QB 4 no 100.0 98.6 1.964 1.993 0.029 19 4 no 0.220 0 0
1 89 LYS QB 32 no 75.0 100.0 0.055 0.055 0.000 5 0 no 0.020 0 0
1 90 GLU QB 6 no 100.0 100.0 0.714 0.714 0.000 18 1 no 0.050 0 0
1 91 LEU QD 2 no 100.0 99.9 7.125 7.129 0.004 33 8 no 0.109 0 0
1 94 GLU QB 43 no 30.0 87.3 0.039 0.045 0.006 2 0 no 0.121 0 0
1 95 GLU QB 31 no 90.0 99.3 0.079 0.079 0.001 5 0 no 0.068 0 0
1 97 ASP QB 9 no 95.0 98.8 2.751 2.783 0.032 11 0 no 0.279 0 0
1 100 GLU QG 25 no 100.0 99.6 0.123 0.124 0.000 7 3 no 0.054 0 0
1 101 VAL QG 1 no 100.0 100.0 16.981 16.984 0.002 38 8 no 0.096 0 0
1 102 TYR QB 17 no 70.0 97.9 0.754 0.770 0.016 9 0 no 0.183 0 0
1 102 TYR QD 48 no 100.0 100.0 6.323 6.323 0.000 2 1 no 0.064 0 0
1 102 TYR QE 47 no 100.0 100.0 9.646 9.646 0.000 2 1 no 0.018 0 0
1 103 GLN QB 39 no 35.0 100.0 0.006 0.006 0.000 3 0 no 0.000 0 0
1 105 GLN QB 30 no 50.0 96.0 0.075 0.078 0.003 5 0 no 0.125 0 0
stop_
save_
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