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 |
|
|
647835 |
6y94   |
34496 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6y94
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.279
_Stereo_assign_list.Total_e_high_states 23.367
_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 3 GLN QB 146 no 95.0 97.2 0.012 0.012 0.000 2 0 no 0.263 0 0
1 4 LEU QB 100 no 100.0 100.0 0.565 0.565 0.000 4 0 no 0.030 0 0
1 6 GLU QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 78 no 40.0 61.9 0.007 0.011 0.004 5 0 no 0.215 0 0
1 7 GLU QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QB 49 no 90.0 75.7 0.021 0.027 0.007 7 0 no 0.288 0 0
1 8 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLU QB 97 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.146 0 0
1 11 GLU QG 77 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.012 0 0
1 13 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 13 LYS QE 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 14 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PHE QB 40 no 100.0 100.0 0.153 0.153 0.000 8 0 no 0.000 0 0
1 17 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 22 no 95.0 80.8 0.009 0.011 0.002 10 1 no 0.107 0 0
1 18 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 19 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 20 ASP QB 20 no 95.0 99.9 0.106 0.106 0.000 10 0 no 0.026 0 0
1 21 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 21 LYS QG 141 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.080 0 0
1 22 ASP QB 121 no 60.0 68.1 0.035 0.051 0.016 3 0 no 0.227 0 0
1 24 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 GLY QA 39 no 100.0 99.9 0.641 0.642 0.000 8 0 no 0.039 0 0
1 27 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 93 no 100.0 100.0 0.477 0.477 0.000 4 0 no 0.000 0 0
1 30 LYS QG 120 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 31 GLU QB 19 no 95.0 79.4 0.050 0.063 0.013 10 0 no 0.220 0 0
1 31 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LEU QB 76 no 100.0 100.0 0.172 0.172 0.000 5 0 no 0.034 0 0
1 32 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLY QA 16 no 100.0 100.0 0.919 0.919 0.000 11 2 no 0.022 0 0
1 35 VAL QG 5 no 45.0 100.0 0.164 0.164 0.000 23 2 no 0.000 0 0
1 36 MET QB 81 no 100.0 100.0 2.177 2.177 0.000 5 2 no 0.022 0 0
1 36 MET QG 92 no 95.0 95.5 0.001 0.001 0.000 4 0 no 0.065 0 0
1 37 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 39 LEU QB 48 no 50.0 63.7 0.004 0.006 0.002 7 0 no 0.097 0 0
1 40 GLY QA 118 no 100.0 100.0 0.006 0.006 0.000 3 0 no 0.000 0 0
1 41 GLN QB 117 no 100.0 100.0 0.233 0.233 0.000 3 0 no 0.000 0 0
1 41 GLN QE 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 41 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 ASN QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 PRO QD 138 no 100.0 100.0 0.086 0.086 0.000 2 0 no 0.000 0 0
1 47 GLU QB 61 no 95.0 99.4 0.076 0.076 0.000 6 0 no 0.054 0 0
1 48 LEU QB 75 no 100.0 100.0 0.166 0.166 0.000 5 0 no 0.000 0 0
1 48 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLN QB 74 no 100.0 99.3 0.757 0.762 0.005 5 0 no 0.107 0 0
1 49 GLN QG 90 no 100.0 100.0 0.214 0.214 0.000 4 0 no 0.000 0 0
1 50 ASP QB 73 no 20.0 87.8 0.067 0.076 0.009 5 0 no 0.406 0 0
1 51 MET QB 149 no 95.0 100.0 0.251 0.251 0.000 1 0 no 0.000 0 0
1 51 MET QG 115 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 52 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLU QB 31 no 90.0 99.7 0.034 0.034 0.000 9 2 no 0.030 0 0
1 54 GLU QG 59 no 50.0 99.9 0.010 0.010 0.000 6 0 no 0.013 0 0
1 55 VAL QG 7 no 90.0 100.0 0.291 0.291 0.000 20 6 no 0.000 0 0
1 56 ASP QB 18 no 75.0 100.0 0.009 0.009 0.000 10 0 no 0.000 0 0
1 58 ASP QB 137 no 100.0 100.0 0.025 0.025 0.000 2 0 no 0.000 0 0
1 59 GLY QA 72 no 100.0 100.0 0.463 0.463 0.000 5 0 no 0.000 0 0
1 60 ASN QB 71 no 100.0 97.0 0.134 0.138 0.004 5 0 no 0.087 0 0
1 61 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 63 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 37 no 85.0 84.9 0.092 0.108 0.016 8 0 no 0.438 0 0
1 65 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 PRO QB 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 GLU QB 113 no 100.0 100.0 0.240 0.240 0.000 3 0 no 0.000 0 0
1 67 GLU QG 135 no 95.0 100.0 0.046 0.046 0.000 2 0 no 0.000 0 0
1 68 PHE QB 9 no 100.0 100.0 0.355 0.355 0.000 13 0 no 0.000 0 0
1 69 LEU QB 29 no 100.0 99.9 0.143 0.143 0.000 9 0 no 0.029 0 0
1 71 MET QB 17 no 90.0 100.0 0.010 0.010 0.000 11 3 no 0.000 0 0
1 71 MET QG 32 no 30.0 100.0 0.045 0.045 0.000 9 3 no 0.010 0 0
1 72 MET QB 58 no 75.0 79.5 0.002 0.003 0.001 6 0 no 0.247 0 0
1 72 MET QG 112 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 74 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 75 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 75 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 76 MET QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 MET QG 110 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 77 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 81 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ARG QB 28 no 90.0 89.4 0.015 0.017 0.002 9 0 no 0.188 0 0
1 86 ARG QG 57 no 85.0 100.0 0.067 0.067 0.000 6 0 no 0.017 0 0
1 87 GLU QB 87 no 100.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
1 89 PHE QB 8 no 100.0 100.0 0.129 0.129 0.000 15 0 no 0.000 0 0
1 90 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 VAL QG 10 no 50.0 100.0 0.010 0.010 0.000 12 0 no 0.000 0 0
1 93 ASP QB 36 no 100.0 100.0 0.162 0.162 0.000 8 0 no 0.000 0 0
1 94 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASN QB 130 no 85.0 85.9 0.041 0.047 0.007 2 0 no 0.222 0 0
1 98 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 99 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 SER QB 27 no 100.0 100.0 1.247 1.247 0.000 9 0 no 0.000 0 0
1 104 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 105 LEU QB 34 no 100.0 96.3 0.131 0.136 0.005 8 0 no 0.117 0 0
1 106 ARG QD 24 no 85.0 99.6 0.051 0.052 0.000 10 4 no 0.049 0 0
1 106 ARG QG 79 no 85.0 53.5 0.006 0.011 0.005 5 2 no 0.367 0 0
1 107 HIS QB 42 no 35.0 98.5 0.000 0.000 0.000 8 2 no 0.006 0 0
1 108 VAL QG 1 no 100.0 98.5 1.686 1.712 0.026 32 8 no 0.383 0 0
1 109 MET QB 41 no 100.0 100.0 0.771 0.771 0.000 8 2 no 0.064 0 0
1 109 MET QG 11 no 45.0 35.9 0.015 0.041 0.026 12 3 no 0.383 0 0
1 112 LEU QB 70 no 95.0 97.9 0.182 0.186 0.004 5 0 no 0.090 0 0
1 112 LEU QD 21 no 95.0 61.3 0.004 0.007 0.003 10 1 no 0.182 0 0
1 113 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLU QB 69 no 100.0 100.0 0.357 0.357 0.000 5 0 no 0.000 0 0
1 114 GLU QG 68 no 20.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 115 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QB 44 no 100.0 99.8 0.028 0.028 0.000 8 4 no 0.026 0 0
1 118 ASP QB 55 no 95.0 99.8 0.164 0.164 0.000 6 0 no 0.088 0 0
1 119 GLU QB 108 no 45.0 12.2 0.008 0.063 0.056 3 0 no 0.403 0 0
1 119 GLU QG 107 no 35.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 120 GLU QB 65 no 100.0 97.6 0.261 0.267 0.006 6 2 no 0.142 0 0
1 120 GLU QG 84 no 15.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 VAL QG 4 no 100.0 99.9 2.416 2.418 0.001 24 8 no 0.156 0 0
1 122 ASP QB 26 no 95.0 44.9 0.021 0.046 0.025 9 0 no 0.472 0 0
1 124 MET QB 54 no 85.0 93.5 0.284 0.304 0.020 6 0 no 0.416 0 0
1 124 MET QG 46 no 5.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 125 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 126 ARG QB 106 no 90.0 98.9 0.004 0.004 0.000 3 0 no 0.024 0 0
1 126 ARG QG 83 no 15.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 ASP QB 15 no 100.0 99.7 0.132 0.132 0.000 11 2 no 0.056 0 0
1 130 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 131 ASP QB 52 no 100.0 100.0 0.076 0.076 0.000 6 0 no 0.000 0 0
1 132 GLY QA 45 no 100.0 100.0 0.161 0.161 0.000 7 0 no 0.000 0 0
1 133 ASP QB 105 no 100.0 100.0 0.090 0.090 0.000 3 0 no 0.000 0 0
1 134 GLY QA 25 no 20.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 135 GLN QB 67 no 100.0 99.8 0.273 0.274 0.001 5 0 no 0.067 0 0
1 136 VAL QG 2 no 100.0 100.0 2.924 2.924 0.000 28 6 no 0.000 0 0
1 137 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 137 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 TYR QB 51 no 95.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
1 139 GLU QB 66 no 80.0 95.4 0.009 0.010 0.000 5 0 no 0.069 0 0
1 139 GLU QG 50 no 20.0 99.7 0.014 0.014 0.000 6 0 no 0.030 0 0
1 140 GLU QB 14 no 100.0 99.9 0.198 0.199 0.000 11 2 no 0.063 0 0
1 140 GLU QG 3 no 100.0 100.0 1.233 1.233 0.000 24 4 no 0.000 0 0
1 141 PHE QB 12 no 100.0 100.0 0.501 0.501 0.000 12 4 no 0.000 0 0
1 142 VAL QG 6 no 55.0 100.0 0.043 0.043 0.000 20 2 no 0.000 0 0
1 143 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 MET QG 13 no 85.0 100.0 0.079 0.079 0.000 11 0 no 0.008 0 0
1 148 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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