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 |
|
|
610942 |
5mfy   |
34068 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mfy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.6
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.908
_Stereo_assign_list.Total_e_high_states 167.743
_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 6 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 7 TYR QB 29 no 100.0 99.9 2.222 2.224 0.002 10 0 no 0.119 0 0
1 9 VAL QG 41 no 100.0 100.0 2.717 2.718 0.001 8 0 no 0.053 0 0
1 10 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 10 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.063 0 0
1 10 PRO QG 22 no 100.0 99.9 1.500 1.502 0.002 13 4 no 0.085 0 0
1 11 ASP QB 28 no 90.0 74.6 0.568 0.762 0.194 10 0 no 0.992 0 2
1 15 TYR QB 10 no 100.0 88.2 3.949 4.476 0.527 19 2 yes 1.236 3 5
1 16 GLN QB 42 no 100.0 92.3 4.761 5.157 0.397 8 3 no 0.000 0 0
1 16 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 TYR QB 39 no 100.0 100.0 0.436 0.436 0.000 8 0 no 0.008 0 0
1 18 ASP QB 27 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.107 0 0
1 19 GLU QB 38 no 100.0 96.7 1.574 1.627 0.053 8 0 no 0.358 0 0
1 21 SER QB 62 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.176 0 0
1 22 GLY QA 59 no 100.0 100.0 0.566 0.566 0.000 3 0 no 0.000 0 0
1 23 TYR QB 15 no 100.0 100.0 3.361 3.361 0.000 15 2 no 0.028 0 0
1 24 TYR QB 21 no 100.0 100.0 1.453 1.453 0.000 13 3 no 0.037 0 0
1 25 TYR QB 48 no 100.0 100.0 2.098 2.098 0.000 6 2 no 0.019 0 0
1 26 ASP QB 19 no 100.0 0.0 0.000 0.029 0.029 14 4 no 0.178 0 0
1 27 PRO QB 31 no 100.0 100.0 1.297 1.297 0.000 10 2 no 0.049 0 0
1 27 PRO QD 18 no 40.0 72.7 1.350 1.857 0.506 15 5 yes 1.357 4 16
1 27 PRO QG 37 no 100.0 99.9 2.183 2.186 0.003 8 0 no 0.105 0 0
1 30 GLY QA 54 no 100.0 100.0 1.967 1.967 0.000 4 0 no 0.038 0 0
1 31 LEU QB 3 no 100.0 99.9 1.136 1.138 0.002 33 10 no 0.068 0 0
1 31 LEU QD 2 no 100.0 100.0 17.372 17.372 0.001 44 15 no 0.067 0 0
1 32 TYR QB 20 no 100.0 99.9 2.413 2.416 0.003 13 2 no 0.072 0 0
1 33 TYR QB 8 no 100.0 100.0 3.381 3.382 0.001 22 3 no 0.068 0 0
1 34 ASP QB 9 no 100.0 99.7 2.738 2.745 0.008 21 5 no 0.129 0 0
1 35 PRO QB 25 no 100.0 78.6 11.041 14.042 3.001 11 1 no 0.117 0 0
1 35 PRO QD 11 no 100.0 99.9 2.235 2.236 0.001 18 2 no 0.066 0 0
1 35 PRO QG 36 no 100.0 99.7 0.845 0.848 0.002 9 0 no 0.073 0 0
1 36 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.059 0 0
1 36 ASN QD 49 yes 100.0 99.8 2.994 3.001 0.006 5 3 no 0.117 0 0
1 37 SER QB 64 no 100.0 0.0 0.000 0.006 0.006 2 2 no 0.129 0 0
1 38 GLN QB 44 no 100.0 94.8 0.252 0.266 0.014 7 3 no 0.000 0 0
1 38 GLN QE 57 yes 100.0 100.0 1.156 1.156 0.000 4 3 no 0.000 0 0
1 38 GLN QG 35 no 100.0 99.3 0.295 0.297 0.002 9 0 no 0.070 0 0
1 39 TYR QB 17 no 100.0 99.8 2.138 2.141 0.003 15 3 no 0.081 0 0
1 40 TYR QB 5 no 100.0 100.0 4.983 4.983 0.000 25 14 no 0.034 0 0
1 41 TYR QB 12 no 100.0 100.0 3.807 3.809 0.002 18 3 no 0.064 0 0
1 42 ASN QB 23 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.083 0 0
1 42 ASN QD 43 yes 100.0 99.8 1.741 1.745 0.003 8 6 no 0.067 0 0
1 43 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QB 34 no 100.0 100.0 0.511 0.512 0.000 9 0 no 0.029 0 0
1 44 LEU QD 52 no 100.0 100.0 0.212 0.212 0.000 4 0 no 0.007 0 0
1 46 GLN QB 58 no 100.0 99.9 0.545 0.545 0.000 3 0 no 0.029 0 0
1 46 GLN QG 24 no 100.0 99.6 1.483 1.489 0.006 11 0 no 0.111 0 0
1 47 GLN QB 14 no 90.0 83.8 5.471 6.526 1.055 18 6 no 0.457 0 0
1 47 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 TYR QB 33 no 100.0 100.0 4.888 4.890 0.002 10 3 no 0.070 0 0
1 49 LEU QB 4 no 100.0 99.9 2.341 2.343 0.002 28 11 no 0.076 0 0
1 49 LEU QD 1 no 100.0 99.9 42.665 42.703 0.037 50 23 no 0.457 0 0
1 50 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 TRP QB 13 no 100.0 100.0 1.772 1.772 0.000 18 4 no 0.035 0 0
1 52 ASP QB 6 no 100.0 99.9 4.916 4.922 0.006 24 5 no 0.091 0 0
1 54 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QB 16 no 100.0 100.0 4.112 4.112 0.000 15 3 no 0.000 0 0
1 55 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 55 LYS QG 56 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.091 0 0
1 56 GLU QG 26 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.095 0 0
1 58 TYR QB 7 no 100.0 99.5 0.679 0.683 0.004 23 10 no 0.096 0 0
1 60 PRO QB 30 no 100.0 99.7 0.365 0.366 0.001 10 2 no 0.058 0 0
1 60 PRO QD 32 no 100.0 99.6 1.345 1.351 0.006 10 3 no 0.117 0 0
1 60 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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