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 |
|
|
442057 |
2kc6   |
16062 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kc6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 27.1
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 10.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.191
_Stereo_assign_list.Total_e_high_states 73.520
_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 ASN QD 34 no 10.0 74.2 0.187 0.252 0.065 6 1 no 0.378 0 0
1 2 PRO QB 21 no 100.0 99.4 1.342 1.350 0.008 10 1 no 0.090 0 0
1 2 PRO QD 23 no 100.0 100.0 0.641 0.642 0.000 9 0 no 0.051 0 0
1 2 PRO QG 20 no 100.0 99.6 1.674 1.681 0.007 10 0 no 0.109 0 0
1 3 GLU QG 47 no 80.0 12.2 0.007 0.056 0.049 3 2 no 0.095 0 0
1 4 ASP QB 16 yes 95.0 97.8 2.247 2.298 0.051 11 1 no 0.645 0 1
1 5 TRP QB 3 yes 100.0 99.9 4.782 4.786 0.004 18 3 no 0.107 0 0
1 6 PHE QB 30 no 100.0 99.3 0.529 0.533 0.004 7 0 no 0.077 0 0
1 8 PRO QB 40 yes 100.0 100.0 1.809 1.810 0.001 5 0 no 0.077 0 0
1 8 PRO QD 19 no 100.0 99.9 0.520 0.521 0.000 10 0 no 0.079 0 0
1 8 PRO QG 33 yes 100.0 98.2 0.412 0.419 0.007 6 0 no 0.080 0 0
1 9 ASP QB 26 no 100.0 89.9 0.076 0.085 0.009 8 0 no 0.101 0 0
1 11 CYS QB 11 no 100.0 99.8 3.720 3.727 0.007 13 0 no 0.083 0 0
1 13 TYR QB 10 yes 100.0 99.7 2.270 2.277 0.007 14 0 no 0.104 0 0
1 14 GLY QA 39 no 85.0 41.3 0.002 0.004 0.003 5 0 no 0.115 0 0
1 15 ASP QB 22 no 100.0 99.7 1.413 1.417 0.004 9 0 no 0.090 0 0
1 16 SER QB 12 no 60.0 25.0 0.344 1.379 1.035 13 2 yes 1.760 11 14
1 17 ASN QD 38 yes 100.0 99.9 0.646 0.647 0.001 5 0 no 0.067 0 0
1 23 CYS QB 14 yes 100.0 100.0 2.124 2.124 0.000 12 0 no 0.055 0 0
1 26 PRO QB 45 no 100.0 99.7 0.587 0.589 0.002 3 0 no 0.079 0 0
1 26 PRO QD 32 no 100.0 97.7 0.079 0.081 0.002 6 0 no 0.366 0 0
1 27 GLY QA 41 yes 100.0 55.3 0.740 1.338 0.599 5 1 no 0.085 0 0
1 28 GLN QE 46 yes 90.0 99.8 0.598 0.599 0.001 3 1 no 0.079 0 0
1 28 GLN QG 25 no 95.0 78.8 0.243 0.309 0.066 8 0 yes 1.045 1 1
1 30 CYS QB 13 no 100.0 91.2 0.830 0.910 0.080 13 3 no 0.436 0 0
1 31 TYR QB 37 no 100.0 98.9 0.364 0.368 0.004 5 0 no 0.083 0 0
1 33 CYS QB 36 yes 100.0 97.9 0.268 0.274 0.006 5 0 no 0.100 0 0
1 34 CYS QB 9 no 100.0 100.0 0.002 0.002 0.000 15 8 no 0.158 0 0
1 35 SER QB 44 no 15.0 72.4 0.002 0.002 0.001 3 0 no 0.080 0 0
1 36 SER QB 35 no 90.0 13.6 0.001 0.011 0.009 5 0 no 0.444 0 0
1 37 CYS QB 18 no 95.0 97.0 7.393 7.625 0.232 10 0 yes 1.384 2 3
1 38 PHE QB 15 yes 100.0 100.0 1.507 1.507 0.000 11 1 no 0.050 0 0
1 39 ASP QB 5 no 100.0 98.9 2.681 2.712 0.031 16 4 no 0.121 0 0
1 40 VAL QG 2 no 100.0 99.5 5.257 5.284 0.027 20 6 no 0.121 0 0
1 41 VAL QG 1 yes 100.0 100.0 17.127 17.130 0.003 26 3 no 0.075 0 0
1 42 GLY QA 4 no 100.0 100.0 4.381 4.383 0.002 18 4 no 0.063 0 0
1 43 GLU QB 24 no 90.0 100.0 0.113 0.113 0.000 9 2 no 0.000 0 0
1 43 GLU QG 8 no 50.0 96.4 0.031 0.033 0.001 15 5 no 0.067 0 0
1 44 GLN QG 31 no 60.0 96.0 0.342 0.356 0.014 6 0 no 0.218 0 0
1 47 GLN QB 29 yes 100.0 98.7 0.837 0.848 0.011 7 0 no 0.100 0 0
1 47 GLN QE 17 no 50.0 25.7 0.367 1.431 1.064 11 4 yes 1.692 13 16
1 47 GLN QG 7 no 35.0 22.4 0.032 0.143 0.111 15 5 no 0.558 0 1
1 48 MET QG 28 no 75.0 19.8 0.090 0.457 0.367 7 0 yes 1.331 3 11
1 49 SER QB 6 no 70.0 91.4 0.161 0.176 0.015 15 0 no 0.603 0 5
1 51 GLN QB 43 no 60.0 55.3 0.128 0.232 0.104 4 0 no 0.605 0 1
1 51 GLN QE 48 no 100.0 100.0 0.251 0.251 0.000 1 0 no 0.000 0 0
1 51 GLN QG 27 no 40.0 30.9 0.077 0.248 0.172 7 0 no 0.930 0 7
1 52 CYS QB 42 no 85.0 92.7 0.094 0.101 0.007 5 3 no 0.436 0 0
stop_
save_
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