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 |
|
|
437558 |
2k31   |
15734 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k31
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_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 0.210
_Stereo_assign_list.Total_e_high_states 22.508
_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 2 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 3 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QB 67 no 100.0 100.0 0.002 0.002 0.000 5 2 no 0.053 0 0
1 6 LEU QD 13 no 100.0 100.0 3.315 3.316 0.001 13 6 no 0.134 0 0
1 7 CYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 32 no 100.0 99.1 0.108 0.109 0.001 9 8 no 0.134 0 0
1 9 LYS QD 66 no 95.0 99.0 0.161 0.163 0.002 5 2 no 0.142 0 0
1 9 LYS QE 40 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.127 0 0
1 9 LYS QG 99 no 0.0 0.0 0.000 0.007 0.007 4 2 no 0.107 0 0
1 11 PHE QB 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 12 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 ILE QG 92 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.079 0 0
1 15 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 17 LEU QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QD 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.044 0 0
1 18 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 22 ARG QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 24 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 25 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 26 PHE QB 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 27 LEU QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.064 0 0
1 29 CYS QB 9 no 100.0 99.7 0.870 0.873 0.003 15 2 no 0.078 0 0
1 30 GLU QB 12 no 100.0 97.8 0.479 0.490 0.011 13 6 no 0.180 0 0
1 30 GLU QG 42 no 100.0 0.0 0.000 0.007 0.007 8 6 no 0.283 0 0
1 31 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 SER QB 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.026 0 0
1 34 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QE 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.090 0 0
1 35 ASP QB 17 no 100.0 2.9 0.001 0.019 0.019 12 2 no 0.149 0 0
1 36 LYS QB 16 no 100.0 90.4 0.015 0.017 0.002 12 1 no 0.210 0 0
1 36 LYS QD 6 no 100.0 84.2 0.134 0.159 0.025 17 4 no 0.283 0 0
1 36 LYS QE 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 36 LYS QG 4 no 100.0 99.9 4.899 4.905 0.006 18 5 no 0.069 0 0
1 37 PHE QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 21 no 100.0 100.0 0.009 0.009 0.000 12 6 no 0.112 0 0
1 38 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 39 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 43 PHE QB 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.043 0 0
1 44 ASP QB 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 45 VAL QG 1 no 100.0 100.0 4.885 4.885 0.001 26 4 no 0.040 0 0
1 47 GLU QB 83 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 47 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 LEU QB 39 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.131 0 0
1 51 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.045 0 0
1 52 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 52 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 53 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 55 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASN QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 59 ILE QG 15 no 75.0 24.4 0.004 0.016 0.012 12 0 no 0.162 0 0
1 60 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 65 no 55.0 63.6 0.009 0.013 0.005 5 2 no 0.196 0 0
1 61 LEU QD 3 no 100.0 99.7 4.136 4.148 0.012 22 6 no 0.163 0 0
1 62 GLU QB 11 no 100.0 99.2 0.006 0.006 0.000 14 5 no 0.099 0 0
1 62 GLU QG 5 no 5.0 79.1 0.038 0.048 0.010 18 9 no 0.123 0 0
1 63 TRP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 65 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.000 0 0
1 65 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.060 0 0
1 65 LYS QG 38 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.123 0 0
1 66 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.025 0 0
1 68 VAL QG 10 no 100.0 99.5 1.129 1.135 0.006 14 4 no 0.135 0 0
1 69 GLY QA 8 no 100.0 100.0 0.039 0.039 0.000 15 0 no 0.177 0 0
1 70 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 71 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.050 0 0
1 74 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 75 GLY QA 44 no 20.0 100.0 0.012 0.012 0.000 7 2 no 0.004 0 0
1 76 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 76 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.027 0 0
1 77 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PRO QD 20 no 100.0 100.0 0.006 0.006 0.000 12 6 no 0.113 0 0
1 78 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASN QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ILE QG 49 no 100.0 100.0 0.010 0.010 0.000 6 0 no 0.143 0 0
1 81 LYS QD 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
1 81 LYS QE 130 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 81 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 TYR QB 150 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.084 0 0
1 85 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.025 0 0
1 92 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QG 43 no 100.0 95.6 0.175 0.184 0.008 7 0 no 0.137 0 0
1 93 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.041 0 0
1 95 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 96 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 100 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 100 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 102 GLN QG 75 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.052 0 0
1 104 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.034 0 0
1 107 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 MET QG 33 no 0.0 0.0 0.000 0.010 0.010 8 0 no 0.121 0 0
1 109 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 110 LYS QB 22 no 10.0 99.5 0.225 0.226 0.001 11 4 no 0.108 0 0
1 110 LYS QD 31 no 40.0 99.9 0.118 0.118 0.000 9 2 no 0.042 0 0
1 110 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 110 LYS QG 24 no 10.0 95.4 0.187 0.196 0.009 10 2 no 0.111 0 0
1 111 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.041 0 0
1 113 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 113 ARG QD 27 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.012 0 0
1 113 ARG QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.042 0 0
1 114 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 116 VAL QG 56 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.108 0 0
1 117 VAL QG 2 no 100.0 99.8 1.265 1.268 0.003 24 8 no 0.081 0 0
1 118 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 119 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 121 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 126 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 126 LYS QE 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0
1 135 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 136 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 136 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 137 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 138 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 139 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 139 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 GLU QB 70 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.058 0 0
1 143 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 144 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 LEU QB 30 no 100.0 86.6 0.056 0.065 0.009 9 2 no 0.113 0 0
1 145 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 148 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 GLY QA 55 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.113 0 0
1 150 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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