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 |
|
|
542385 |
2lgy   |
17828 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.6
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 48.511
_Stereo_assign_list.Total_e_high_states 337.100
_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 4 GLN QB 84 no 65.0 78.9 0.052 0.066 0.014 2 0 no 0.291 0 0
1 5 ASP QB 35 no 100.0 98.8 1.263 1.278 0.016 6 0 no 0.269 0 0
1 6 ILE QG 23 no 100.0 100.0 1.434 1.434 0.000 10 3 no 0.066 0 0
1 7 ARG QG 30 no 100.0 98.3 0.816 0.830 0.014 7 0 no 0.228 0 0
1 8 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 9 TRP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.086 0 0
1 12 VAL QG 17 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.076 0 0
1 13 GLU QB 82 no 100.0 100.0 0.321 0.322 0.000 2 0 no 0.041 0 0
1 14 ASP QB 81 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.229 0 0
1 16 GLN QB 54 no 100.0 100.0 0.229 0.229 0.000 4 0 no 0.020 0 0
1 16 GLN QE 80 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.234 0 0
1 16 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ILE QG 15 no 100.0 99.9 5.693 5.700 0.008 12 3 no 0.123 0 0
1 24 LEU QB 6 no 100.0 99.2 0.901 0.908 0.007 20 10 no 0.162 0 0
1 24 LEU QD 3 no 85.0 0.0 0.002 11.807 11.805 28 10 no 0.314 0 0
1 26 VAL QG 2 no 100.0 99.8 6.568 6.582 0.014 31 7 no 0.189 0 0
1 27 ARG QB 19 no 100.0 100.0 1.876 1.876 0.000 11 2 no 0.027 0 0
1 27 ARG QD 57 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.128 0 0
1 27 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QB 76 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.148 0 0
1 28 PRO QG 22 no 100.0 99.7 1.699 1.703 0.004 10 2 no 0.168 0 0
1 29 ASP QB 53 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.158 0 0
1 30 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 30 MET QG 25 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.200 0 0
1 32 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.102 0 0
1 35 LEU QD 4 no 0.0 0.0 0.000 0.012 0.012 26 10 no 0.191 0 0
1 36 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 38 MET QB 31 no 100.0 91.0 0.573 0.629 0.056 7 3 no 0.262 0 0
1 38 MET QG 34 no 80.0 58.5 0.037 0.063 0.026 6 0 no 0.478 0 0
1 39 VAL QG 1 no 100.0 43.2 20.164 46.690 26.526 44 17 no 0.142 0 0
1 40 PHE QB 40 no 100.0 89.8 1.581 1.759 0.179 5 1 no 0.155 0 0
1 40 PHE QD 36 yes 100.0 99.9 14.017 14.025 0.008 6 1 no 0.160 0 0
1 40 PHE QE 41 yes 100.0 100.0 11.721 11.721 0.000 5 4 no 0.000 0 0
1 41 LEU QB 27 no 100.0 100.0 1.137 1.137 0.000 8 4 no 0.000 0 0
1 41 LEU QD 11 no 100.0 79.1 30.563 38.647 8.084 14 7 no 0.456 0 0
1 42 ASP QB 59 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.074 0 0
1 43 TYR QB 24 no 100.0 100.0 0.486 0.486 0.000 10 7 no 0.000 0 0
1 43 TYR QD 13 yes 100.0 100.0 50.998 50.998 0.001 13 5 no 0.074 0 0
1 43 TYR QE 9 yes 100.0 100.0 58.259 58.264 0.005 16 9 no 0.181 0 0
1 44 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 PHE QD 14 no 100.0 100.0 30.468 30.473 0.005 13 6 no 0.129 0 0
1 45 PHE QE 16 no 100.0 100.0 19.054 19.054 0.000 12 5 no 0.056 0 0
1 46 PRO QG 26 no 100.0 97.6 0.653 0.670 0.016 8 4 no 0.284 0 0
1 47 PRO QB 87 no 100.0 98.7 0.682 0.691 0.009 1 1 no 0.155 0 0
1 47 PRO QG 74 no 100.0 100.0 2.457 2.457 0.000 2 0 no 0.000 0 0
1 48 VAL QG 8 no 100.0 99.1 4.880 4.922 0.042 16 3 no 0.220 0 0
1 49 LEU QB 7 no 100.0 99.9 1.879 1.882 0.003 17 8 no 0.161 0 0
1 49 LEU QD 10 no 75.0 89.3 0.062 0.069 0.007 14 6 no 0.179 0 0
1 52 TRP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLN QG 72 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.168 0 0
1 60 ARG QG 71 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.230 0 0
1 61 ASP QB 49 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.192 0 0
1 62 GLN QG 70 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.187 0 0
1 63 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 LEU QD 5 no 100.0 99.8 12.548 12.568 0.020 23 8 no 0.256 0 0
1 66 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 HIS QB 33 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 70 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 71 ARG QG 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 72 GLN QE 39 no 80.0 99.3 1.569 1.581 0.012 5 0 no 0.269 0 0
1 73 ASN QB 21 no 100.0 99.7 0.686 0.688 0.002 10 1 no 0.089 0 0
1 73 ASN QD 55 no 100.0 99.5 1.077 1.083 0.006 4 1 no 0.127 0 0
1 74 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASP QB 45 no 85.0 86.3 0.060 0.070 0.010 4 0 no 0.174 0 0
1 76 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 TYR QD 65 no 90.0 46.6 0.001 0.003 0.002 2 0 no 0.152 0 0
1 79 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 79 LEU QD 12 no 100.0 0.0 0.000 0.002 0.002 14 10 no 0.110 0 0
1 80 TYR QD 64 no 45.0 26.5 0.169 0.639 0.470 2 0 yes 1.677 5 12
1 80 TYR QE 63 no 45.0 38.3 0.647 1.688 1.042 2 0 yes 2.907 8 8
1 81 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.036 0 0
1 82 LEU QB 32 no 100.0 99.6 1.309 1.315 0.006 6 0 no 0.152 0 0
1 82 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 SER QB 43 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.166 0 0
1 88 SER QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 90 ASN QB 62 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.246 0 0
1 90 ASN QD 61 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.148 0 0
stop_
save_
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