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 |
|
|
495571 |
2l5y   |
17289 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l5y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_Stereo_assign_list.Swap_count 37
_Stereo_assign_list.Swap_percentage 33.6
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.848
_Stereo_assign_list.Total_e_high_states 352.906
_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 8 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.021 0 0
1 10 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QB 39 yes 100.0 99.2 2.296 2.315 0.019 22 10 no 0.027 0 0
1 11 ARG QD 53 yes 100.0 99.7 1.296 1.299 0.004 18 8 no 0.097 0 0
1 11 ARG QG 25 yes 100.0 98.3 1.174 1.194 0.020 26 2 no 0.092 0 0
1 13 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 26 yes 100.0 100.0 4.108 4.110 0.001 26 8 no 0.045 0 0
1 14 LEU QD 48 no 75.0 0.0 0.000 0.037 0.037 20 8 no 0.151 0 0
1 15 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 17 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 17 LEU QD 16 no 100.0 0.0 0.000 0.011 0.011 32 8 no 0.151 0 0
1 18 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 18 GLN QE 38 no 100.0 99.9 2.889 2.892 0.002 22 4 no 0.074 0 0
1 20 ILE QG 64 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.034 0 0
1 21 HIS QB 43 no 100.0 0.0 0.000 0.005 0.005 20 0 no 0.081 0 0
1 22 LYS QB 31 yes 100.0 99.8 5.788 5.797 0.009 24 0 no 0.141 0 0
1 22 LYS QG 30 yes 100.0 100.0 7.403 7.405 0.002 24 0 no 0.081 0 0
1 23 GLN QB 42 yes 100.0 100.0 1.424 1.424 0.000 20 0 no 0.006 0 0
1 23 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.022 0 0
1 25 ASP QB 18 yes 100.0 96.8 13.753 14.213 0.460 30 4 no 0.143 0 0
1 26 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 28 LYS QB 24 yes 100.0 86.8 7.055 8.124 1.069 28 10 yes 1.249 14 16
1 28 LYS QE 61 no 0.0 0.0 0.000 0.003 0.003 16 4 no 0.155 0 0
1 29 ASP QB 68 no 40.0 87.0 1.229 1.412 0.183 14 2 no 0.825 0 20
1 30 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ILE QG 11 yes 100.0 100.0 5.072 5.073 0.001 34 0 no 0.065 0 0
1 34 VAL QG 4 no 95.0 0.0 0.000 0.056 0.056 52 8 no 0.182 0 0
1 40 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 41 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 43 GLU QB 67 yes 100.0 100.0 0.802 0.802 0.000 14 0 no 0.022 0 0
1 43 GLU QG 102 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 46 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.036 0 0
1 46 LYS QD 46 no 100.0 0.0 0.000 0.010 0.010 20 8 no 0.171 0 0
1 47 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 LEU QD 29 no 75.0 0.0 0.000 0.009 0.009 24 0 no 0.118 0 0
1 58 HIS QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QG 35 no 100.0 0.0 0.000 0.001 0.001 24 8 no 0.045 0 0
1 64 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 66 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 67 GLU QB 23 yes 100.0 76.2 6.060 7.956 1.897 28 8 no 0.054 0 0
1 67 GLU QG 32 yes 100.0 100.0 5.506 5.506 0.000 24 2 no 0.005 0 0
1 68 ASP QB 41 no 100.0 0.0 0.000 0.006 0.006 20 0 no 0.070 0 0
1 69 LEU QB 45 yes 100.0 100.0 3.544 3.545 0.000 20 4 no 0.019 0 0
1 69 LEU QD 2 no 100.0 100.0 23.365 23.372 0.007 70 12 no 0.081 0 0
1 70 TRP QB 34 yes 100.0 99.6 1.821 1.829 0.008 24 8 no 0.093 0 0
1 71 LYS QB 60 yes 100.0 99.8 1.106 1.108 0.002 16 0 no 0.084 0 0
1 71 LYS QG 13 yes 100.0 99.8 11.696 11.716 0.020 32 2 no 0.155 0 0
1 74 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QG 59 no 100.0 0.0 0.000 0.006 0.006 16 0 no 0.175 0 0
1 78 VAL QG 9 no 25.0 0.0 0.000 1.845 1.845 40 8 no 0.152 0 0
1 79 HIS QB 37 yes 100.0 98.5 4.152 4.215 0.063 22 4 no 0.205 0 0
1 80 ASN QB 63 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.066 0 0
1 80 ASN QD 92 no 100.0 0.0 0.000 0.002 0.002 8 8 no 0.066 0 0
1 83 LEU QD 7 no 100.0 92.5 38.408 41.506 3.098 48 14 no 0.113 0 0
1 84 GLU QB 52 yes 100.0 99.9 6.036 6.041 0.005 18 4 no 0.097 0 0
1 84 GLU QG 33 yes 100.0 98.7 3.792 3.843 0.051 24 6 no 0.082 0 0
1 87 LEU QB 12 yes 100.0 99.9 11.667 11.677 0.010 34 2 no 0.082 0 0
1 87 LEU QD 21 no 0.0 0.0 0.000 0.004 0.004 28 4 no 0.094 0 0
1 88 GLN QG 75 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.047 0 0
1 90 LEU QB 19 yes 100.0 99.1 4.670 4.713 0.042 30 6 no 0.221 0 0
1 90 LEU QD 1 no 5.0 0.0 0.000 0.058 0.058 72 24 no 0.166 0 0
1 92 GLU QB 36 yes 100.0 99.4 3.845 3.869 0.025 22 0 no 0.149 0 0
1 92 GLU QG 58 no 0.0 0.0 0.000 0.001 0.001 16 0 no 0.033 0 0
1 94 VAL QG 6 no 75.0 0.0 0.000 1.530 1.530 48 12 no 0.109 0 0
1 95 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LEU QD 14 no 100.0 100.0 8.473 8.477 0.003 32 4 no 0.112 0 0
1 97 PRO QB 74 yes 100.0 100.0 3.864 3.864 0.000 12 0 no 0.037 0 0
1 97 PRO QD 20 yes 100.0 100.0 4.472 4.472 0.001 28 4 no 0.045 0 0
1 97 PRO QG 73 yes 100.0 100.0 4.602 4.603 0.001 12 0 no 0.037 0 0
1 99 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 100 GLU QB 8 yes 100.0 53.8 3.079 5.718 2.640 44 10 no 0.117 0 0
1 101 LYS QB 49 yes 100.0 100.0 7.686 7.688 0.002 18 0 no 0.053 0 0
1 102 ASN QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ASN QD 69 no 100.0 99.8 3.357 3.364 0.007 14 4 no 0.081 0 0
1 108 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.028 0 0
1 109 LYS QB 27 yes 100.0 100.0 3.528 3.529 0.001 26 10 no 0.065 0 0
1 109 LYS QE 66 no 100.0 0.0 0.000 0.003 0.003 16 12 no 0.079 0 0
1 109 LYS QG 62 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.037 0 0
1 110 GLY QA 44 yes 100.0 99.9 7.706 7.715 0.009 20 2 no 0.081 0 0
1 113 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 116 ILE QG 56 yes 100.0 99.8 4.641 4.652 0.011 16 0 no 0.109 0 0
1 118 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 122 SER QB 81 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.090 0 0
1 128 LEU QD 72 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.122 0 0
1 129 LYS QG 71 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.249 0 0
1 133 ARG QB 50 yes 100.0 99.9 1.568 1.571 0.002 18 2 no 0.081 0 0
1 137 GLN QB 51 yes 100.0 99.9 2.669 2.673 0.004 18 4 no 0.115 0 0
1 137 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 137 GLN QG 10 yes 100.0 86.7 23.262 26.835 3.574 36 10 no 0.020 0 0
1 138 LYS QB 17 yes 100.0 99.7 3.399 3.410 0.011 30 2 no 0.124 0 0
1 138 LYS QG 22 yes 100.0 99.9 8.890 8.901 0.012 28 8 no 0.143 0 0
1 139 LEU QD 5 no 100.0 94.7 34.064 35.954 1.890 48 4 no 0.143 0 0
1 141 LEU QB 55 no 95.0 0.0 0.000 0.013 0.013 16 0 no 0.126 0 0
1 144 LEU QD 40 no 100.0 0.0 0.000 0.012 0.012 20 0 no 0.122 0 0
1 145 ASP QB 70 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.154 0 0
1 146 VAL QG 3 yes 100.0 99.9 28.843 28.868 0.026 58 4 no 0.142 0 0
1 147 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 148 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 148 LEU QD 15 no 90.0 0.0 0.000 0.014 0.014 32 8 no 0.154 0 0
1 149 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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