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 |
|
|
480429 |
2k9y   |
16005 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k9y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 12.5
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 2.060
_Stereo_assign_list.Total_e_high_states 36.737
_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 GLN QE 56 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.378 0 0
1 5 LEU QD 32 no 76.5 91.9 0.173 0.188 0.015 6 0 no 0.503 0 1
1 8 GLU QG 38 no 76.5 10.7 0.006 0.054 0.048 5 0 no 0.829 0 1
1 12 ASN QB 55 no 94.1 100.0 0.151 0.151 0.000 2 0 no 0.000 0 0
1 12 ASN QD 48 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.660 0 1
1 13 LEU QB 6 no 100.0 98.4 3.839 3.901 0.061 11 6 no 0.784 0 1
1 13 LEU QD 8 no 100.0 98.6 0.863 0.875 0.012 10 5 no 0.449 0 0
1 15 VAL QG 31 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.203 0 0
1 16 ILE QG 12 no 100.0 97.7 2.799 2.864 0.065 9 1 no 0.979 0 1
1 19 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 VAL QG 14 no 100.0 91.5 0.042 0.046 0.004 8 0 no 0.112 0 0
1 23 VAL QG 37 no 100.0 99.3 1.695 1.706 0.011 5 0 no 0.436 0 0
1 24 VAL QG 16 no 100.0 99.3 4.434 4.465 0.032 8 1 no 0.573 0 1
1 25 LEU QB 46 no 88.2 100.0 0.028 0.028 0.000 4 0 no 0.000 0 0
1 25 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 24 no 5.9 100.0 0.004 0.004 0.000 7 4 no 0.000 0 0
1 26 LEU QD 20 no 100.0 66.8 0.173 0.258 0.086 8 4 no 0.789 0 3
1 27 LEU QB 4 no 88.2 20.0 0.033 0.163 0.131 12 6 yes 1.404 1 1
1 27 LEU QD 2 no 100.0 99.3 2.072 2.086 0.014 13 5 no 0.482 0 0
1 28 VAL QG 30 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.587 0 1
1 29 LEU QB 23 no 100.0 100.0 1.137 1.137 0.000 7 4 no 0.000 0 0
1 29 LEU QD 19 no 100.0 31.3 0.021 0.068 0.046 8 4 no 0.772 0 2
1 32 VAL QG 10 no 29.4 27.8 0.029 0.103 0.075 9 0 yes 1.051 1 2
1 35 PHE QB 29 no 94.1 9.8 0.017 0.171 0.154 6 0 yes 1.428 1 2
1 36 ILE QG 36 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.022 0 0
1 37 HIS QB 45 no 82.4 17.7 0.002 0.009 0.007 4 0 no 0.213 0 0
1 38 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 GLN QE 52 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.373 0 0
2 5 LEU QD 28 no 88.2 99.7 0.235 0.236 0.001 6 0 no 0.050 0 0
2 8 GLU QG 35 no 70.6 54.4 0.091 0.168 0.077 5 0 yes 1.105 1 1
2 12 ASN QB 51 no 100.0 100.0 0.137 0.137 0.000 2 0 no 0.000 0 0
2 12 ASN QD 43 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.160 0 0
2 13 LEU QB 5 no 100.0 97.6 3.186 3.263 0.077 11 6 no 0.605 0 2
2 13 LEU QD 7 no 94.1 99.6 0.902 0.905 0.003 10 5 no 0.236 0 0
2 15 VAL QG 27 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.067 0 0
2 16 ILE QG 11 no 100.0 95.2 2.693 2.829 0.136 9 1 yes 1.288 1 1
2 19 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 21 VAL QG 13 no 94.1 17.1 0.008 0.045 0.037 8 0 no 0.749 0 1
2 23 VAL QG 34 no 100.0 99.6 1.587 1.594 0.007 5 0 no 0.339 0 0
2 24 VAL QG 15 no 100.0 97.2 4.573 4.704 0.131 8 1 no 0.676 0 1
2 25 LEU QB 41 no 88.2 100.0 0.033 0.033 0.000 4 0 no 0.000 0 0
2 25 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 LEU QB 22 no 11.8 100.0 0.007 0.007 0.000 7 4 no 0.000 0 0
2 26 LEU QD 18 no 100.0 72.4 0.208 0.288 0.080 8 4 no 0.791 0 2
2 27 LEU QB 3 no 100.0 91.1 0.266 0.292 0.026 12 6 no 0.482 0 0
2 27 LEU QD 1 no 88.2 78.7 1.878 2.386 0.507 13 5 yes 1.862 3 4
2 28 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 29 LEU QB 21 no 100.0 100.0 1.217 1.217 0.000 7 4 no 0.000 0 0
2 29 LEU QD 17 no 100.0 29.7 0.022 0.075 0.053 8 4 no 0.872 0 2
2 32 VAL QG 9 no 11.8 55.7 0.107 0.192 0.085 9 0 yes 1.419 2 2
2 35 PHE QB 25 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.045 0 0
2 36 ILE QG 33 no 11.8 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 37 HIS QB 40 no 35.3 73.9 0.009 0.012 0.003 4 0 no 0.159 0 0
2 38 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 40 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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