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 |
|
|
556517 |
2lvh   |
18570 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 17.5
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 17.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 10.812
_Stereo_assign_list.Total_e_high_states 54.401
_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 7 MET QB 57 no 60.0 23.0 0.134 0.584 0.450 1 0 yes 1.273 3 6
1 7 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLU QB 37 no 20.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 9 ARG QB 36 no 80.0 81.8 0.082 0.100 0.018 8 0 no 0.477 0 0
1 9 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 10 VAL QG 5 no 40.0 15.5 0.364 2.351 1.987 21 2 yes 1.889 6 14
1 11 TYR QB 15 no 100.0 100.0 0.225 0.225 0.000 14 7 no 0.117 0 0
1 12 GLN QB 18 no 90.0 40.2 0.058 0.144 0.086 12 3 no 0.640 0 1
1 12 GLN QE 49 yes 80.0 98.3 0.159 0.162 0.003 6 5 no 0.128 0 0
1 12 GLN QG 40 no 100.0 80.5 0.004 0.005 0.001 8 2 no 0.230 0 0
1 13 CYS QB 12 yes 100.0 87.7 0.472 0.538 0.066 16 3 no 0.248 0 0
1 14 LEU QD 13 yes 80.0 75.9 1.532 2.019 0.487 16 6 yes 1.035 1 2
1 15 ARG QB 35 no 50.0 31.5 0.194 0.615 0.421 8 0 yes 0.913 0 5
1 15 ARG QD 47 no 10.0 100.0 0.006 0.006 0.000 6 3 no 0.000 0 0
1 16 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 17 GLY QA 29 no 100.0 69.9 0.357 0.511 0.154 10 4 no 0.128 0 0
1 18 LEU QB 16 yes 100.0 99.9 1.074 1.074 0.001 13 1 no 0.000 0 0
1 18 LEU QD 42 yes 100.0 100.0 2.113 2.113 0.000 7 2 no 0.000 0 0
1 20 PHE QB 14 no 100.0 97.2 0.596 0.613 0.017 15 5 no 0.038 0 0
1 21 ARG QB 23 no 40.0 19.9 0.005 0.023 0.019 11 4 no 0.312 0 0
1 21 ARG QG 28 yes 80.0 58.5 0.562 0.960 0.399 10 4 no 0.267 0 0
1 23 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 23 LYS QG 34 no 30.0 62.7 0.007 0.010 0.004 9 3 no 0.185 0 0
1 24 LYS QB 32 no 30.0 40.3 0.030 0.075 0.045 9 1 no 0.579 0 1
1 24 LYS QG 39 no 100.0 18.6 0.000 0.000 0.000 8 2 no 0.033 0 0
1 25 GLN QB 24 yes 100.0 100.0 0.689 0.689 0.000 11 5 no 0.038 0 0
1 26 LEU QB 3 no 100.0 100.0 0.181 0.181 0.000 30 13 no 0.000 0 0
1 26 LEU QD 1 no 90.0 93.4 10.202 10.918 0.716 48 21 yes 1.351 3 7
1 27 ILE QG 10 no 90.0 80.5 1.516 1.884 0.368 18 3 no 0.959 0 2
1 28 ARG QB 52 no 60.0 27.2 0.178 0.653 0.476 4 1 yes 1.010 1 8
1 28 ARG QD 48 no 70.0 8.4 0.008 0.091 0.084 6 4 no 0.632 0 2
1 28 ARG QG 45 no 70.0 80.9 0.043 0.053 0.010 7 4 no 0.442 0 0
1 29 HIS QB 17 no 100.0 100.0 0.440 0.440 0.000 13 3 no 0.000 0 0
1 30 LEU QB 4 yes 100.0 99.9 1.444 1.446 0.001 22 5 no 0.049 0 0
1 31 VAL QG 8 no 90.0 94.2 6.537 6.938 0.402 19 4 yes 1.403 2 3
1 32 ASN QB 31 no 100.0 98.4 0.014 0.014 0.000 9 1 no 0.373 0 0
1 34 GLU QB 9 yes 100.0 99.6 0.629 0.631 0.002 19 8 no 0.354 0 0
1 34 GLU QG 20 no 100.0 94.1 0.157 0.167 0.010 12 4 no 0.121 0 0
1 35 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 35 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 LYS QG 55 no 70.0 22.7 0.129 0.568 0.439 3 2 no 0.908 0 2
1 36 VAL QG 2 no 90.0 80.7 5.380 6.666 1.286 38 15 yes 2.072 1 4
1 37 ASN QB 43 no 50.0 3.5 0.010 0.295 0.284 7 3 no 0.928 0 2
1 38 PRO QB 27 no 100.0 86.7 0.880 1.015 0.135 10 4 no 0.223 0 0
1 38 PRO QD 21 no 70.0 39.6 0.186 0.470 0.284 12 7 no 0.223 0 0
1 39 LEU QD 46 no 20.0 45.5 0.092 0.202 0.110 6 0 no 0.973 0 1
1 40 SER QB 19 no 80.0 86.4 2.099 2.429 0.330 12 4 no 0.928 0 2
1 41 ILE QG 7 yes 100.0 100.0 0.984 0.984 0.000 20 1 no 0.000 0 0
1 42 ASP QB 30 no 30.0 26.3 0.012 0.044 0.032 9 0 no 0.403 0 0
1 43 TYR QB 26 no 60.0 100.0 0.110 0.110 0.000 10 0 no 0.000 0 0
1 44 TYR QB 11 no 100.0 99.7 1.359 1.363 0.004 16 3 no 0.165 0 0
1 45 TYR QB 6 no 80.0 78.7 0.828 1.051 0.224 21 8 yes 1.262 2 2
1 46 GLN QB 50 no 100.0 94.9 0.036 0.037 0.002 5 4 no 0.220 0 0
1 46 GLN QE 53 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.314 0 0
1 47 SER QB 25 no 20.0 22.4 0.001 0.003 0.002 10 0 no 0.148 0 0
1 48 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 33 no 50.0 50.4 1.475 2.927 1.452 9 2 yes 1.642 3 6
stop_
save_
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