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 |
|
|
544201 |
2lva   |
18560 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lva
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.514
_Stereo_assign_list.Total_e_high_states 67.203
_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 19 GLN QE 44 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.331 0 0
1 21 LEU QB 15 no 100.0 100.0 0.325 0.325 0.000 16 6 no 0.000 0 0
1 21 LEU QD 25 no 100.0 0.0 0.000 0.024 0.024 12 4 no 0.264 0 0
1 22 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 22 LEU QD 4 no 100.0 0.0 0.000 0.006 0.006 26 10 no 0.148 0 0
1 23 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASN QD 43 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.152 0 0
1 24 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLN QE 37 no 100.0 0.0 0.000 0.024 0.024 8 2 no 0.295 0 0
1 24 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 25 LEU QD 13 no 0.0 0.0 0.000 0.019 0.019 16 2 no 0.228 0 0
1 26 ARG QB 10 no 100.0 99.8 1.541 1.544 0.003 18 8 no 0.170 0 0
1 26 ARG QD 16 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.020 0 0
1 26 ARG QG 12 no 100.0 100.0 0.117 0.117 0.000 17 5 no 0.000 0 0
1 27 GLU QB 34 no 70.0 98.6 0.059 0.060 0.001 9 1 no 0.093 0 0
1 28 ILE QG 7 no 100.0 100.0 0.398 0.398 0.000 21 0 no 0.000 0 0
1 30 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ILE QG 18 no 100.0 99.1 0.026 0.027 0.000 14 1 no 0.060 0 0
1 32 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 32 GLN QG 29 no 100.0 100.0 1.862 1.862 0.000 10 0 no 0.000 0 0
1 33 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.061 0 0
1 34 PRO QB 32 no 20.0 95.9 0.007 0.007 0.000 10 3 no 0.057 0 0
1 34 PRO QD 23 no 100.0 100.0 0.199 0.199 0.000 12 4 no 0.000 0 0
1 34 PRO QG 45 no 100.0 99.4 0.395 0.398 0.002 6 1 no 0.215 0 0
1 36 PHE QD 31 yes 100.0 99.9 14.535 14.547 0.012 10 2 no 0.160 0 0
1 36 PHE QE 63 yes 100.0 100.0 3.245 3.245 0.000 3 2 no 0.000 0 0
1 37 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 37 LEU QD 2 no 100.0 87.3 7.629 8.736 1.107 52 17 no 0.178 0 0
1 41 LEU QB 17 no 100.0 100.0 0.826 0.826 0.000 15 3 no 0.053 0 0
1 41 LEU QD 1 no 100.0 99.4 9.783 9.842 0.059 52 11 no 0.310 0 0
1 42 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 42 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 ASP QB 11 no 100.0 100.0 0.461 0.461 0.000 17 0 no 0.000 0 0
1 48 ILE QG 6 no 100.0 98.8 1.881 1.904 0.023 24 6 no 0.226 0 0
1 50 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.078 0 0
1 50 GLN QG 28 no 100.0 99.9 1.122 1.124 0.001 10 0 no 0.083 0 0
1 52 VAL QG 9 no 0.0 0.0 0.000 0.011 0.011 18 2 no 0.223 0 0
1 54 LEU QB 19 no 100.0 100.0 2.804 2.804 0.000 14 4 no 0.087 0 0
1 54 LEU QD 5 no 100.0 99.8 5.155 5.165 0.010 25 8 no 0.179 0 0
1 55 LEU QB 8 no 100.0 100.0 1.396 1.396 0.000 21 3 no 0.000 0 0
1 55 LEU QD 3 no 100.0 73.8 6.031 8.175 2.144 35 7 no 0.152 0 0
1 58 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 56 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.147 0 0
1 61 LYS QB 55 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.142 0 0
1 65 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 72 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 22 no 80.0 96.5 0.210 0.217 0.008 12 4 no 0.210 0 0
1 74 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 93 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 98 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 LEU QB 30 no 100.0 99.9 0.452 0.453 0.001 10 2 no 0.067 0 0
1 99 LEU QD 14 no 0.0 0.0 0.000 0.000 0.000 16 6 no 0.031 0 0
1 100 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 100 GLN QG 50 no 0.0 0.0 0.000 0.026 0.026 4 0 no 0.310 0 0
1 103 ILE QG 40 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.107 0 0
1 105 LEU QB 35 no 100.0 99.9 0.484 0.484 0.001 8 0 no 0.104 0 0
1 107 LEU QB 27 no 100.0 99.8 2.747 2.753 0.006 10 0 no 0.184 0 0
1 108 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 111 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 119 ASP QB 26 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.224 0 0
1 120 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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