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 |
|
|
550046 |
2llp   |
18083 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2llp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.159
_Stereo_assign_list.Total_e_high_states 17.147
_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 3 GLY QA 41 no 100.0 99.9 3.018 3.022 0.004 2 0 no 0.103 0 0
1 4 PRO QB 54 no 33.3 100.0 0.192 0.192 0.000 1 1 no 0.004 0 0
1 4 PRO QD 53 no 93.3 99.9 1.334 1.336 0.002 1 1 no 0.077 0 0
1 5 GLN QE 3 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.114 0 0
1 6 GLY QA 40 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.191 0 0
1 7 ILE QG 15 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 9 GLY QA 39 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 10 GLN QB 6 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.107 0 0
1 10 GLN QE 5 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.108 0 0
1 11 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QD 37 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.213 0 0
1 11 ARG QG 14 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.137 0 0
1 13 VAL QG 36 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 14 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 16 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 17 PRO QB 45 no 6.7 100.0 0.119 0.119 0.000 2 1 no 0.036 0 0
1 17 PRO QG 44 no 36.7 90.8 0.032 0.035 0.003 2 1 no 0.128 0 0
1 18 GLY QA 43 no 13.3 100.0 0.016 0.016 0.000 2 1 no 0.000 0 0
2 2 PRO QB 21 no 46.7 100.0 0.243 0.243 0.000 3 3 no 0.006 0 0
2 2 PRO QD 52 no 100.0 100.0 1.789 1.790 0.001 1 1 no 0.052 0 0
2 3 GLY QA 17 no 100.0 0.0 0.000 0.008 0.008 3 0 no 0.165 0 0
2 5 GLN QE 2 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.234 0 0
2 6 GLY QA 33 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.159 0 0
2 7 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 GLN QB 31 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.134 0 0
2 10 GLN QE 13 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.180 0 0
2 11 ARG QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 ARG QD 30 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.191 0 0
2 11 ARG QG 29 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.151 0 0
2 13 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
2 14 VAL QG 11 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.167 0 0
2 16 LEU QD 20 no 66.7 100.0 1.970 1.971 0.001 3 2 no 0.094 0 0
2 17 PRO QB 18 no 53.3 99.7 0.740 0.742 0.002 3 1 no 0.193 0 0
2 17 PRO QD 51 no 13.3 100.0 0.022 0.022 0.000 1 1 no 0.000 0 0
2 17 PRO QG 50 no 53.3 100.0 0.095 0.095 0.000 1 1 no 0.000 0 0
3 1 PRO QB 49 no 70.0 100.0 0.082 0.082 0.000 1 1 no 0.006 0 0
3 1 PRO QD 19 no 100.0 100.0 4.178 4.179 0.001 3 2 no 0.052 0 0
3 1 PRO QG 48 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 2 PRO QB 47 no 20.0 100.0 0.242 0.242 0.000 1 1 no 0.004 0 0
3 2 PRO QG 46 no 100.0 99.9 1.224 1.226 0.002 1 1 no 0.077 0 0
3 3 GLY QA 27 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.131 0 0
3 5 GLN QE 1 no 100.0 0.0 0.000 0.038 0.038 8 0 no 0.339 0 0
3 6 GLY QA 26 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.203 0 0
3 7 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 10 GLN QB 8 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
3 10 GLN QE 4 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.265 0 0
3 11 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 11 ARG QD 7 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.265 0 0
3 11 ARG QG 23 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.170 0 0
3 13 VAL QG 22 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.099 0 0
3 14 VAL QG 10 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
3 15 GLY QA 16 no 60.0 100.0 0.250 0.250 0.000 4 1 no 0.035 0 0
3 16 LEU QB 42 no 83.3 99.9 0.912 0.914 0.001 2 1 no 0.193 0 0
3 16 LEU QD 9 no 26.7 99.2 0.529 0.533 0.004 5 2 no 0.145 0 0
stop_
save_
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