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 |
|
|
428135 |
2i1p   |
7263 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i1p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 31.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.513
_Stereo_assign_list.Total_e_high_states 29.979
_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 4 VAL QG 44 no 65.0 49.2 0.267 0.543 0.276 2 1 no 0.947 0 9
1 5 LEU QB 24 no 85.0 98.8 0.074 0.075 0.001 9 4 no 0.493 0 0
1 5 LEU QD 4 yes 85.0 87.9 0.902 1.027 0.124 15 5 no 0.916 0 4
1 6 ASN QB 35 no 60.0 54.2 0.075 0.138 0.063 4 1 no 0.613 0 5
1 7 CYS QB 15 no 60.0 29.0 0.061 0.211 0.150 12 7 no 0.613 0 4
1 9 SER QB 31 no 10.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 11 GLN QB 2 no 100.0 89.7 0.903 1.007 0.104 18 9 no 0.613 0 4
1 11 GLN QE 30 no 100.0 99.6 0.505 0.507 0.002 6 4 no 0.159 0 0
1 11 GLN QG 3 no 70.0 62.6 0.170 0.272 0.102 16 6 no 0.715 0 10
1 12 PHE QB 10 no 100.0 69.8 2.041 2.923 0.881 13 4 no 0.019 0 0
1 13 LYS QD 45 no 75.0 77.4 0.021 0.027 0.006 2 2 no 0.183 0 0
1 13 LYS QG 16 no 25.0 5.4 0.028 0.525 0.497 11 3 yes 1.147 4 11
1 14 CYS QB 9 yes 100.0 98.7 0.688 0.697 0.009 13 2 no 0.160 0 0
1 16 ASP QB 34 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLY QA 23 no 100.0 89.2 2.439 2.736 0.297 9 3 no 0.000 0 0
1 20 CYS QB 13 no 100.0 99.9 0.234 0.234 0.000 12 4 no 0.030 0 0
1 21 ILE QG 20 no 90.0 99.5 0.015 0.015 0.000 10 2 no 0.389 0 0
1 22 ASN QB 1 no 75.0 90.7 0.409 0.451 0.042 20 8 no 0.342 0 0
1 22 ASN QD 40 no 45.0 100.0 0.001 0.001 0.000 4 4 no 0.000 0 0
1 24 ARG QB 11 no 100.0 99.1 0.667 0.673 0.006 12 2 no 0.183 0 0
1 24 ARG QG 8 no 45.0 90.9 0.064 0.071 0.006 13 2 no 0.197 0 0
1 25 TYR QB 7 yes 100.0 99.8 0.460 0.461 0.001 14 1 no 0.078 0 0
1 26 ARG QB 14 yes 100.0 100.0 0.885 0.885 0.000 12 5 no 0.026 0 0
1 26 ARG QD 12 no 100.0 99.8 1.312 1.315 0.003 12 4 no 0.039 0 0
1 26 ARG QG 19 no 100.0 91.4 3.372 3.689 0.317 11 7 no 0.182 0 0
1 27 CYS QB 39 yes 100.0 99.5 0.315 0.317 0.002 4 3 no 0.182 0 0
1 28 ASP QB 37 no 90.0 73.3 0.001 0.002 0.000 4 2 no 0.151 0 0
1 29 GLY QA 22 no 100.0 100.0 0.064 0.064 0.000 9 3 no 0.009 0 0
1 31 TYR QB 26 yes 100.0 100.0 1.689 1.690 0.001 6 1 no 0.064 0 0
1 33 CYS QB 6 yes 100.0 99.8 0.545 0.546 0.001 14 1 no 0.100 0 0
1 34 ARG QB 18 yes 80.0 83.9 0.264 0.315 0.051 11 4 no 0.525 0 2
1 34 ARG QG 17 no 45.0 6.5 0.003 0.042 0.039 11 4 no 0.423 0 0
1 35 ASP QB 25 no 60.0 21.8 0.009 0.041 0.032 6 1 no 0.421 0 0
1 36 ASN QB 28 no 80.0 90.2 0.339 0.376 0.037 6 2 no 0.716 0 1
1 36 ASN QD 42 no 100.0 100.0 0.009 0.009 0.000 3 3 no 0.298 0 0
1 38 ASP QB 5 yes 100.0 100.0 5.356 5.358 0.002 14 1 no 0.151 0 0
1 39 GLU QB 21 yes 100.0 99.9 0.224 0.225 0.000 9 2 no 0.050 0 0
1 39 GLU QG 48 no 95.0 72.2 0.009 0.013 0.004 1 1 no 0.342 0 0
1 41 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 CYS QB 41 yes 95.0 94.3 0.268 0.284 0.016 3 1 no 0.399 0 0
1 43 PRO QB 38 no 85.0 26.6 0.004 0.013 0.010 4 3 no 0.190 0 0
1 43 PRO QD 29 yes 90.0 89.6 0.986 1.101 0.115 6 4 no 0.300 0 0
1 45 ARG QB 32 yes 95.0 76.3 0.270 0.354 0.084 5 2 no 0.851 0 3
1 46 PRO QB 43 yes 100.0 100.0 0.124 0.124 0.000 2 0 no 0.005 0 0
1 46 PRO QD 27 no 70.0 34.5 0.122 0.354 0.232 6 2 no 0.851 0 3
1 47 PRO QB 36 yes 100.0 100.0 0.178 0.178 0.000 4 2 no 0.000 0 0
1 47 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 47 PRO QG 46 no 100.0 100.0 0.091 0.091 0.000 1 1 no 0.000 0 0
stop_
save_
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