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 |
|
|
442577 |
2kcz   |
16100 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_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 0.179
_Stereo_assign_list.Total_e_high_states 10.213
_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 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QG 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ARG QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ARG QD 99 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.096 0 0
1 7 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 10 VAL QG 4 no 100.0 100.0 2.805 2.805 0.000 29 5 no 0.000 0 0
1 12 ILE QG 68 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.186 0 0
1 13 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 14 LYS QD 11 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.063 0 0
1 14 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QB 43 no 100.0 100.0 0.956 0.956 0.000 7 0 no 0.019 0 0
1 15 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 15 PRO QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.171 0 0
1 17 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 18 GLN QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QG 55 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.166 0 0
1 19 LEU QB 20 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.127 0 0
1 19 LEU QD 3 no 15.0 100.0 0.002 0.002 0.000 31 7 no 0.000 0 0
1 20 TYR QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 VAL QG 13 no 100.0 100.0 0.188 0.188 0.000 13 2 no 0.000 0 0
1 24 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 149 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.226 0 0
1 26 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.063 0 0
1 26 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 PRO QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 PRO QG 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLY QA 158 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 LEU QB 65 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.086 0 0
1 29 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 31 LEU QD 59 no 75.0 100.0 1.710 1.710 0.000 6 2 no 0.000 0 0
1 32 LEU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 23 no 75.0 100.0 0.382 0.382 0.000 10 4 no 0.000 0 0
1 37 ARG QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 41 VAL QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 140 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.196 0 0
1 42 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ASP QB 139 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.189 0 0
1 44 ASP QB 58 no 0.0 0.0 0.000 0.003 0.003 6 2 no 0.119 0 0
1 45 LYS QB 38 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.128 0 0
1 45 LYS QD 53 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.393 0 0
1 45 LYS QE 37 no 0.0 0.0 0.000 0.007 0.007 8 4 no 0.224 0 0
1 45 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QB 138 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.232 0 0
1 46 ARG QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 48 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PRO QB 134 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 54 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 56 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 57 LEU QB 90 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.134 0 0
1 57 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 60 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 TRP QB 132 no 100.0 0.0 0.000 0.030 0.030 2 0 no 0.314 0 0
1 63 GLU QB 16 no 0.0 0.0 0.000 0.004 0.004 12 8 no 0.173 0 0
1 63 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 GLU QB 35 no 0.0 0.0 0.000 0.008 0.008 8 4 no 0.195 0 0
1 65 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 66 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 LEU QD 7 no 95.0 100.0 1.766 1.766 0.000 22 6 no 0.000 0 0
1 69 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.059 0 0
1 70 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QE 129 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.142 0 0
1 73 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 74 ARG QB 63 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.231 0 0
1 74 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 ARG QG 19 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.064 0 0
1 75 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 TRP QB 29 no 0.0 0.0 0.000 0.011 0.011 8 2 no 0.295 0 0
1 78 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 80 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 20 20 no 0.048 0 0
1 80 LEU QD 1 no 40.0 100.0 0.110 0.110 0.000 43 22 no 0.000 0 0
1 81 PRO QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 81 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 82 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.048 0 0
1 87 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 91 VAL QG 6 no 5.0 100.0 0.000 0.000 0.000 23 5 no 0.000 0 0
1 92 LEU QB 32 no 0.0 0.0 0.000 0.005 0.005 8 4 no 0.231 0 0
1 92 LEU QD 9 no 100.0 100.0 0.635 0.635 0.000 19 6 no 0.000 0 0
1 93 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 94 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 94 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 95 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 95 PRO QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QB 123 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 97 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 100 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.047 0 0
1 103 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.004 0 0
1 103 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 104 VAL QG 2 no 25.0 100.0 0.041 0.041 0.000 32 13 no 0.000 0 0
1 105 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 26 20 no 0.000 0 0
1 106 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 107 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 110 TYR QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ARG QG 46 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.259 0 0
1 116 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 VAL QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 137 LEU QD 10 no 100.0 100.0 1.439 1.439 0.000 16 4 no 0.000 0 0
1 138 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 141 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 GLU QB 45 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0
1 143 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 144 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 144 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 144 GLN QG 30 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.186 0 0
1 145 GLU QB 73 no 0.0 0.0 0.000 0.017 0.017 4 0 no 0.425 0 0
1 145 GLU QG 72 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.260 0 0
1 146 LEU QB 71 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.189 0 0
1 146 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 148 LEU QB 70 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.112 0 0
1 149 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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