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 |
|
|
533695 |
2km8   |
16425 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2km8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.636
_Stereo_assign_list.Total_e_high_states 26.828
_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
2 2 PRO QB 51 no 70.0 99.9 0.032 0.032 0.000 5 2 no 0.014 0 0
2 3 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.014 0 0
2 4 SER QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
2 5 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 VAL QG 6 no 100.0 0.0 0.000 0.011 0.011 18 8 no 0.299 0 0
2 7 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 8 TYR QD 63 no 80.0 92.7 0.595 0.642 0.047 4 0 no 0.656 0 1
2 8 TYR QE 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 10 GLY QA 16 no 100.0 99.9 2.218 2.221 0.003 11 3 no 0.119 0 0
2 11 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 16 GLN QB 25 no 60.0 90.9 0.196 0.215 0.020 9 0 no 0.217 0 0
2 16 GLN QE 38 no 100.0 99.3 3.105 3.125 0.021 7 4 no 0.211 0 0
2 16 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
2 18 GLU QB 50 no 100.0 100.0 0.914 0.914 0.000 5 0 no 0.064 0 0
2 18 GLU QG 77 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.220 0 0
2 20 GLN QB 30 no 70.0 100.0 0.162 0.162 0.000 8 0 no 0.022 0 0
2 20 GLN QE 45 no 0.0 0.0 0.000 0.001 0.001 6 6 no 0.041 0 0
2 20 GLN QG 76 no 10.0 99.6 0.067 0.067 0.000 2 0 no 0.041 0 0
2 21 ILE QG 60 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.198 0 0
2 22 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
2 24 LEU QB 12 no 100.0 99.6 2.102 2.110 0.008 12 2 no 0.133 0 0
2 24 LEU QD 15 no 100.0 0.0 0.000 0.002 0.002 11 2 no 0.090 0 0
2 25 CYS QB 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.015 0 0
2 26 SER QB 59 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.135 0 0
2 27 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 ASN QD 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
2 28 VAL QG 1 no 80.0 97.2 0.594 0.611 0.017 23 6 no 0.178 0 0
2 30 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 VAL QG 2 no 30.0 97.6 0.179 0.184 0.004 22 6 no 0.135 0 0
2 32 ILE QG 42 no 20.0 87.9 0.030 0.035 0.004 6 0 no 0.158 0 0
2 33 ASN QB 7 no 100.0 99.7 1.592 1.598 0.005 16 4 no 0.149 0 0
2 33 ASN QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
2 34 LEU QB 14 no 100.0 99.9 2.162 2.164 0.001 11 2 no 0.062 0 0
2 34 LEU QD 3 no 10.0 4.2 0.000 0.002 0.002 18 0 no 0.092 0 0
2 35 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 36 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 36 MET QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 MET QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
2 40 PRO QD 19 no 100.0 99.8 1.624 1.627 0.003 10 0 no 0.165 0 0
2 41 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 41 GLN QE 37 no 100.0 100.0 0.718 0.718 0.000 7 2 no 0.021 0 0
2 41 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 43 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 ARG QB 49 no 100.0 99.6 1.031 1.035 0.004 5 0 no 0.137 0 0
2 47 GLY QA 55 no 80.0 88.5 0.236 0.266 0.031 4 0 no 0.491 0 0
2 48 TYR QB 13 no 50.0 91.6 0.193 0.211 0.018 12 3 no 0.212 0 0
2 50 PHE QB 48 no 10.0 23.7 0.009 0.038 0.029 5 0 no 0.340 0 0
2 50 PHE QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 PHE QE 36 no 60.0 81.3 0.915 1.125 0.210 7 0 yes 1.419 1 1
2 52 GLU QB 5 no 60.0 96.2 0.244 0.254 0.010 18 8 no 0.156 0 0
2 53 PHE QB 4 no 100.0 100.0 0.919 0.919 0.000 18 2 no 0.000 0 0
2 54 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 55 ASP QB 29 no 100.0 0.0 0.000 0.024 0.024 8 0 no 0.196 0 0
2 56 LEU QB 40 no 100.0 99.0 0.671 0.678 0.007 6 0 no 0.155 0 0
2 56 LEU QD 9 no 60.0 95.3 0.302 0.317 0.015 14 4 no 0.220 0 0
2 57 GLU QB 53 no 80.0 100.0 0.231 0.231 0.000 4 0 no 0.000 0 0
2 57 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 63 VAL QG 18 no 70.0 95.9 0.228 0.238 0.010 10 0 no 0.172 0 0
2 65 ASN QB 8 no 100.0 98.8 0.830 0.839 0.010 15 6 no 0.217 0 0
2 65 ASN QD 24 no 60.0 98.3 0.251 0.256 0.004 10 6 no 0.182 0 0
2 66 LEU QD 20 no 50.0 92.8 0.026 0.028 0.002 10 2 no 0.109 0 0
2 67 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
2 67 ASN QD 44 no 60.0 98.8 0.583 0.590 0.007 6 4 no 0.178 0 0
2 68 GLY QA 66 no 100.0 100.0 0.005 0.005 0.000 4 3 no 0.132 0 0
2 69 TYR QB 11 no 100.0 97.9 2.213 2.260 0.047 13 0 no 0.302 0 0
2 70 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 70 GLN QE 32 no 100.0 99.7 0.849 0.851 0.002 8 2 no 0.110 0 0
2 71 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
2 71 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
2 72 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 74 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 75 PHE QB 26 no 10.0 100.0 0.005 0.005 0.000 9 3 no 0.000 0 0
2 76 LEU QD 17 no 100.0 0.0 0.000 0.023 0.023 10 0 no 0.300 0 0
2 79 GLY QA 34 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.083 0 0
2 81 SER QB 22 no 20.0 95.8 0.158 0.165 0.007 10 4 no 0.259 0 0
2 82 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 83 ASN QB 39 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
3 68 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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