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 |
|
|
449539 |
2out   |
6780 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2out
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 6.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.612
_Stereo_assign_list.Total_e_high_states 73.676
_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 10 VAL QG 8 no 100.0 97.5 5.327 5.466 0.139 6 0 no 0.333 0 0
1 11 VAL QG 11 no 100.0 95.9 0.833 0.869 0.036 4 0 no 0.202 0 0
1 12 VAL QG 27 no 100.0 99.3 2.998 3.020 0.022 3 0 no 0.234 0 0
1 14 ASN QB 15 no 80.0 98.7 0.996 1.010 0.013 4 2 no 0.207 0 0
1 14 ASN QD 49 no 60.0 97.3 0.121 0.124 0.003 1 1 no 0.117 0 0
1 17 LYS QB 40 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.162 0 0
1 17 LYS QG 39 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.114 0 0
1 20 TYR QB 47 no 10.0 12.7 0.005 0.039 0.034 1 0 no 0.522 0 1
1 26 SER QB 46 no 85.0 99.7 0.778 0.780 0.002 1 0 no 0.167 0 0
1 29 LEU QD 14 no 95.0 99.9 3.311 3.314 0.004 4 1 no 0.117 0 0
1 30 GLY QA 38 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.118 0 0
1 31 ASP QB 37 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.094 0 0
1 32 ASN QB 26 no 25.0 2.3 0.199 8.556 8.357 3 0 yes 2.613 40 40
1 34 LEU QB 4 no 100.0 93.2 1.020 1.094 0.074 8 2 no 0.382 0 0
1 34 LEU QD 6 no 100.0 97.4 7.682 7.884 0.203 7 3 yes 1.264 1 2
1 37 VAL QG 25 no 55.0 66.4 0.047 0.071 0.024 3 0 no 0.274 0 0
1 39 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.047 0 0
1 41 GLN QB 7 no 100.0 96.1 0.481 0.500 0.019 7 4 no 0.217 0 0
1 41 GLN QE 45 no 50.0 99.9 0.232 0.233 0.000 1 0 no 0.067 0 0
1 42 LEU QB 23 no 15.0 32.5 0.000 0.001 0.001 3 0 no 0.066 0 0
1 42 LEU QD 36 no 100.0 100.0 0.946 0.946 0.000 2 0 no 0.051 0 0
1 45 LEU QB 10 no 100.0 100.0 0.155 0.155 0.000 5 4 no 0.000 0 0
1 45 LEU QD 13 no 75.0 87.9 0.756 0.860 0.104 4 1 no 0.311 0 0
1 48 ASP QB 44 no 95.0 77.6 0.000 0.000 0.000 1 0 no 0.008 0 0
1 50 ARG QB 43 no 30.0 100.0 0.165 0.165 0.000 1 0 no 0.006 0 0
1 51 LEU QB 22 no 100.0 99.8 2.460 2.466 0.006 3 0 no 0.145 0 0
1 51 LEU QD 5 no 100.0 100.0 5.457 5.459 0.002 7 2 no 0.089 0 0
1 52 VAL QG 21 no 100.0 97.0 0.774 0.798 0.024 3 0 no 0.197 0 0
1 53 VAL QG 3 no 100.0 87.4 1.228 1.406 0.178 13 4 yes 1.026 1 1
1 89 LEU QB 42 no 20.0 99.9 0.056 0.056 0.000 1 0 no 0.037 0 0
1 89 LEU QD 20 no 100.0 99.9 5.731 5.736 0.005 3 0 no 0.120 0 0
1 92 PHE QB 35 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.159 0 0
1 94 VAL QG 19 yes 95.0 99.9 1.318 1.319 0.001 3 0 no 0.134 0 0
1 95 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QG 41 no 20.0 99.9 0.052 0.053 0.000 1 0 no 0.035 0 0
1 96 GLN QB 18 no 100.0 100.0 1.454 1.454 0.001 3 0 no 0.060 0 0
1 97 LEU QB 33 no 65.0 74.0 0.210 0.284 0.074 2 0 no 0.391 0 0
1 97 LEU QD 12 no 100.0 95.6 1.179 1.233 0.054 4 1 no 0.400 0 0
1 98 LYS QE 28 no 100.0 97.8 1.184 1.211 0.027 3 2 no 0.264 0 0
1 101 LEU QB 17 no 90.0 96.5 0.225 0.233 0.008 3 0 no 0.132 0 0
1 101 LEU QD 2 no 100.0 99.9 9.363 9.377 0.014 16 1 no 0.238 0 0
1 104 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 104 ARG QD 48 no 45.0 99.9 0.147 0.147 0.000 1 1 no 0.051 0 0
1 114 LYS QB 31 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 116 GLU QB 16 no 95.0 99.9 0.647 0.647 0.001 3 0 no 0.071 0 0
1 116 GLU QG 30 no 5.0 97.6 0.001 0.001 0.000 2 0 no 0.018 0 0
1 117 LEU QB 9 no 95.0 87.6 0.723 0.826 0.103 5 1 no 0.484 0 0
1 117 LEU QD 1 no 100.0 98.9 5.352 5.413 0.060 19 2 no 0.278 0 0
1 120 LEU QD 29 no 100.0 99.8 0.448 0.449 0.001 2 0 no 0.100 0 0
stop_
save_
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