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 |
|
|
490269 |
2kp5   |
15743 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kp5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.868
_Stereo_assign_list.Total_e_high_states 99.556
_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 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 33 no 45.0 99.7 0.171 0.171 0.001 6 2 no 0.064 0 0
1 7 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QD 99 no 95.0 100.0 0.925 0.925 0.000 3 0 no 0.025 0 0
1 7 LYS QG 75 no 55.0 100.0 0.041 0.041 0.000 4 0 no 0.010 0 0
1 8 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QD 98 no 85.0 100.0 0.060 0.060 0.000 3 0 no 0.016 0 0
1 9 TYR QB 44 no 10.0 99.9 0.017 0.017 0.000 5 0 no 0.017 0 0
1 9 TYR QD 73 no 50.0 5.0 0.053 1.045 0.993 4 0 yes 1.947 7 15
1 10 GLU QB 72 no 95.0 99.9 0.640 0.640 0.001 4 0 no 0.130 0 0
1 10 GLU QG 13 no 85.0 99.7 0.391 0.392 0.001 9 3 no 0.151 0 0
1 11 ASP QB 29 no 10.0 98.2 0.020 0.021 0.000 6 0 no 0.084 0 0
1 13 HIS QB 97 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 LYS QD 95 no 50.0 100.0 0.190 0.190 0.000 3 0 no 0.014 0 0
1 15 LYS QE 111 no 35.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 15 LYS QG 94 no 10.0 100.0 0.015 0.015 0.000 3 0 no 0.000 0 0
1 16 GLY QA 18 no 70.0 99.8 0.737 0.738 0.001 8 3 no 0.151 0 0
1 17 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 19 VAL QG 12 no 80.0 99.9 1.361 1.362 0.001 9 3 no 0.062 0 0
1 20 GLU QB 43 no 90.0 100.0 0.762 0.762 0.000 5 0 no 0.016 0 0
1 20 GLU QG 28 no 20.0 92.8 0.001 0.001 0.000 6 0 no 0.030 0 0
1 21 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QD 1 no 100.0 100.0 7.815 7.818 0.003 16 2 no 0.083 0 0
1 22 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASP QB 27 no 0.0 0.0 0.000 0.018 0.018 6 0 no 0.157 0 0
1 26 TYR QB 4 no 60.0 99.9 0.441 0.441 0.001 14 4 no 0.058 0 0
1 27 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 28 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QD 42 no 100.0 100.0 3.299 3.300 0.001 5 0 no 0.080 0 0
1 29 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 SER QB 49 no 15.0 100.0 0.012 0.012 0.000 5 1 no 0.000 0 0
1 31 LEU QB 9 no 60.0 100.0 0.016 0.016 0.000 9 0 no 0.000 0 0
1 31 LEU QD 6 no 100.0 100.0 7.044 7.044 0.000 12 2 no 0.026 0 0
1 33 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 ARG QB 22 no 15.0 100.0 0.001 0.001 0.000 7 2 no 0.004 0 0
1 34 ARG QD 48 no 40.0 100.0 0.007 0.007 0.000 5 1 no 0.006 0 0
1 34 ARG QG 68 no 60.0 99.8 0.166 0.166 0.000 4 0 no 0.064 0 0
1 35 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QB 52 no 10.0 53.5 0.000 0.000 0.000 5 2 no 0.035 0 0
1 37 LEU QD 41 no 100.0 100.0 5.182 5.182 0.000 5 0 no 0.086 0 0
1 38 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 ASP QB 40 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.173 0 0
1 40 ASP QB 32 no 80.0 99.9 0.347 0.347 0.000 6 2 no 0.051 0 0
1 41 LEU QB 26 no 90.0 100.0 1.418 1.418 0.000 6 0 no 0.037 0 0
1 41 LEU QD 20 no 90.0 100.0 0.724 0.724 0.000 7 0 no 0.018 0 0
1 42 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 SER QB 90 no 15.0 99.9 0.020 0.020 0.000 3 0 no 0.021 0 0
1 45 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 ARG QD 108 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 45 ARG QG 39 no 75.0 100.0 0.936 0.936 0.000 5 0 no 0.007 0 0
1 46 VAL QG 2 no 100.0 100.0 3.037 3.038 0.001 16 4 no 0.065 0 0
1 47 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 48 SER QB 66 no 90.0 100.0 0.118 0.118 0.000 4 0 no 0.000 0 0
1 49 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 50 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 50 LEU QD 8 no 100.0 99.8 0.754 0.755 0.001 9 0 no 0.082 0 0
1 51 ARG QB 25 no 90.0 100.0 0.379 0.379 0.000 6 0 no 0.007 0 0
1 51 ARG QD 107 no 10.0 81.5 0.000 0.000 0.000 2 0 no 0.019 0 0
1 51 ARG QG 87 no 50.0 100.0 0.653 0.653 0.000 3 0 no 0.007 0 0
1 52 LEU QB 11 no 95.0 100.0 0.660 0.660 0.000 9 3 no 0.031 0 0
1 52 LEU QD 17 no 100.0 100.0 2.780 2.781 0.000 8 2 no 0.069 0 0
1 53 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 VAL QG 10 no 100.0 100.0 5.545 5.545 0.000 9 2 no 0.021 0 0
1 55 PHE QB 64 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 55 PHE QD 102 no 95.0 95.5 19.534 20.463 0.929 3 2 yes 2.553 3 3
1 56 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 HIS QB 31 no 5.0 99.8 0.000 0.000 0.000 6 2 no 0.003 0 0
1 58 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 LYS QB 51 no 75.0 100.0 0.382 0.382 0.000 5 2 no 0.003 0 0
1 61 LYS QD 63 no 65.0 99.9 0.361 0.361 0.000 4 0 no 0.083 0 0
1 61 LYS QG 83 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.009 0 0
1 62 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 VAL QG 30 no 75.0 100.0 3.317 3.317 0.000 6 1 no 0.004 0 0
1 64 ARG QB 61 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 64 ARG QD 76 no 55.0 69.9 0.748 1.069 0.322 4 1 yes 2.537 1 1
1 64 ARG QG 46 no 100.0 77.7 1.906 2.452 0.546 5 1 yes 3.304 1 1
1 65 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 66 PHE QB 82 no 90.0 100.0 0.510 0.510 0.000 3 0 no 0.028 0 0
1 67 TYR QB 5 no 80.0 99.9 0.165 0.165 0.000 14 6 no 0.031 0 0
1 69 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 ASP QB 60 no 40.0 100.0 0.092 0.092 0.000 4 0 no 0.004 0 0
1 73 GLU QB 37 no 100.0 100.0 1.355 1.355 0.000 5 0 no 0.024 0 0
1 73 GLU QG 19 no 70.0 99.8 0.013 0.013 0.000 7 0 no 0.014 0 0
1 74 LEU QB 24 no 80.0 97.6 0.274 0.281 0.007 6 0 no 0.184 0 0
1 74 LEU QD 3 no 95.0 99.9 2.173 2.176 0.003 15 0 no 0.087 0 0
1 75 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ARG QB 58 no 25.0 99.7 0.038 0.038 0.000 4 0 no 0.036 0 0
1 76 ARG QD 101 no 35.0 100.0 0.260 0.260 0.000 3 1 no 0.011 0 0
1 77 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 ASN QB 36 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.012 0 0
1 79 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 SER QB 14 no 10.0 100.0 0.003 0.003 0.000 8 0 no 0.000 0 0
1 82 SER QB 7 no 100.0 100.0 5.188 5.189 0.001 9 0 no 0.064 0 0
1 83 VAL QG 45 no 100.0 100.0 4.660 4.661 0.001 5 1 no 0.058 0 0
1 84 ARG QB 56 no 75.0 100.0 0.520 0.520 0.000 4 0 no 0.024 0 0
1 84 ARG QD 55 no 30.0 57.3 0.002 0.003 0.001 4 0 no 0.079 0 0
1 84 ARG QG 79 no 5.0 68.6 0.001 0.001 0.000 3 0 no 0.084 0 0
1 85 VAL QG 35 no 100.0 99.0 1.071 1.081 0.010 5 0 no 0.259 0 0
1 86 SER QB 23 no 100.0 98.2 1.034 1.053 0.019 6 0 no 0.201 0 0
1 87 LYS QD 103 no 80.0 100.0 1.253 1.253 0.000 2 0 no 0.007 0 0
1 87 LYS QG 78 no 10.0 100.0 0.013 0.013 0.000 3 0 no 0.000 0 0
1 88 MET QB 34 no 70.0 99.9 0.900 0.901 0.001 5 0 no 0.064 0 0
1 88 MET QG 54 no 10.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 89 GLU QB 77 no 100.0 100.0 2.192 2.192 0.000 3 0 no 0.020 0 0
1 89 GLU QG 53 no 95.0 100.0 1.979 1.979 0.000 4 0 no 0.006 0 0
stop_
save_
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