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 |
|
|
567862 |
2m99   |
19287 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m99
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 7.7
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 11.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1809.254
_Stereo_assign_list.Total_e_high_states 2213.282
_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 ARG QD 46 no 100.0 0.0 0.000 0.124 0.124 4 0 no 0.821 0 4
1 2 PRO QB 40 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.088 0 0
1 2 PRO QD 14 no 100.0 99.7 1.265 1.268 0.004 12 1 no 0.069 0 0
1 2 PRO QG 9 no 100.0 99.8 2.898 2.903 0.004 15 2 no 0.064 0 0
1 4 PHE QB 16 no 100.0 99.9 3.423 3.426 0.002 12 3 no 0.071 0 0
1 5 CYS QB 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.063 0 0
1 6 GLU QB 11 no 100.0 99.9 2.178 2.182 0.003 13 9 no 0.068 0 0
1 7 LEU QB 7 no 100.0 99.9 5.260 5.265 0.005 16 0 no 0.063 0 0
1 7 LEU QD 1 yes 100.0 15.1 74.615 493.396 418.781 43 6 yes 16.920 129 238
1 9 PRO QB 41 no 5.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 9 PRO QD 13 no 100.0 99.8 1.718 1.721 0.003 12 0 no 0.071 0 0
1 9 PRO QG 47 no 100.0 99.9 1.559 1.561 0.002 3 0 no 0.082 0 0
1 10 SER QB 8 no 95.0 24.3 192.284 790.557 598.273 15 1 yes 11.100 180 180
1 17 PHE QB 24 no 100.0 99.3 1.208 1.217 0.009 10 3 no 0.080 0 0
1 18 VAL QG 4 no 100.0 99.8 7.041 7.055 0.014 23 9 no 0.080 0 0
1 19 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QD 15 no 100.0 99.7 0.746 0.748 0.002 12 3 no 0.059 0 0
1 19 PRO QG 52 no 100.0 99.6 0.711 0.714 0.003 2 1 no 0.066 0 0
1 20 SER QB 39 yes 90.0 25.1 4.751 18.955 14.204 6 0 yes 3.968 20 20
1 21 TYR QB 6 no 100.0 99.7 2.982 2.992 0.010 17 1 no 0.077 0 0
1 22 TYR QB 19 no 100.0 99.5 2.122 2.131 0.010 12 4 no 0.079 0 0
1 23 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 25 GLN QE 5 yes 100.0 3.6 23.131 650.895 627.764 22 12 yes 19.779 60 60
1 25 GLN QG 29 no 100.0 99.9 2.559 2.561 0.002 9 1 no 0.070 0 0
1 26 TYR QB 35 no 100.0 99.9 1.798 1.801 0.002 7 0 no 0.058 0 0
1 27 SER QB 30 no 100.0 100.0 1.402 1.403 0.000 8 0 no 0.045 0 0
1 28 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 28 ASN QD 18 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.062 0 0
1 30 CYS QB 32 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.066 0 0
1 31 HIS QB 34 no 100.0 99.8 1.208 1.211 0.003 7 0 no 0.064 0 0
1 32 SER QB 21 no 0.0 0.0 0.000 0.004 0.004 10 0 no 0.079 0 0
1 33 PHE QB 22 no 100.0 99.9 3.335 3.338 0.003 10 1 no 0.064 0 0
1 35 TYR QB 20 no 100.0 99.9 1.920 1.922 0.002 11 2 no 0.067 0 0
1 39 GLY QA 36 yes 95.0 24.8 37.109 149.749 112.640 7 1 yes 9.376 80 86
1 40 GLY QA 26 no 70.0 13.3 5.704 43.010 37.305 9 0 yes 8.413 20 30
1 41 ASN QB 25 no 100.0 0.0 0.000 0.018 0.018 10 4 no 0.064 0 0
1 43 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ASN QD 23 no 0.0 0.0 0.000 0.006 0.006 10 2 no 0.068 0 0
1 44 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 44 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PHE QB 28 no 100.0 99.9 0.624 0.625 0.001 9 1 no 0.051 0 0
1 46 ARG QG 37 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.060 0 0
1 48 ILE QG 3 no 100.0 99.6 3.423 3.437 0.014 23 6 no 0.078 0 0
1 51 CYS QB 27 no 100.0 99.7 1.088 1.091 0.003 9 1 no 0.072 0 0
1 52 ASN QD 17 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.074 0 0
1 53 ARG QG 12 no 100.0 100.0 6.842 6.844 0.002 12 0 no 0.101 0 0
1 55 CYS QB 10 no 100.0 99.8 0.955 0.957 0.002 13 3 no 0.074 0 0
1 56 VAL QG 2 no 100.0 99.8 8.167 8.180 0.013 30 5 no 0.091 0 0
1 57 GLY QA 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
stop_
save_
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