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 |
|
|
650667 |
6y6m   |
34493 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6y6m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.226
_Stereo_assign_list.Total_e_high_states 38.724
_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 5 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.085 0 0
1 10 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 11 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 15 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.053 0 0
1 16 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LEU QD 14 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.105 0 0
1 19 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 23 GLN QB 40 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.107 0 0
1 23 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 25 CYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.137 0 0
1 27 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 ARG QG 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 28 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QD 13 no 0.0 0.0 0.000 0.003 0.003 10 4 no 0.158 0 0
1 35 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 42 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.118 0 0
1 44 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 LEU QD 5 no 0.0 0.0 0.000 0.003 0.003 20 4 no 0.186 0 0
1 47 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 48 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 50 PRO QB 37 no 100.0 100.0 2.155 2.155 0.000 6 0 no 0.049 0 0
1 51 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 MET QB 19 no 100.0 96.7 0.578 0.598 0.019 8 0 no 0.222 0 0
1 55 MET QG 44 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.158 0 0
1 57 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 60 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 60 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 VAL QG 1 no 100.0 100.0 22.277 22.288 0.011 32 2 no 0.139 0 0
1 71 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 71 LYS QG 95 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.183 0 0
1 72 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 VAL QG 33 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.144 0 0
1 77 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 78 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.114 0 0
1 79 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLU QB 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.129 0 0
1 80 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0
1 82 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 2 no 100.0 99.9 7.687 7.697 0.010 27 2 no 0.143 0 0
1 85 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 4 no 100.0 0.0 0.000 0.104 0.104 20 2 no 0.404 0 0
1 90 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.074 0 0
1 91 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 LEU QD 3 no 100.0 0.0 0.000 0.002 0.002 24 8 no 0.097 0 0
1 92 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 92 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 SER QB 56 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.282 0 0
1 97 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 83 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.143 0 0
1 100 LEU QD 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 103 SER QB 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 104 GLU QG 17 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.133 0 0
1 108 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 108 ARG QD 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0
1 108 ARG QG 55 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.279 0 0
1 109 ILE QG 7 no 100.0 99.6 0.450 0.452 0.002 12 2 no 0.082 0 0
1 111 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 112 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 114 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 116 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 116 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.086 0 0
1 119 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 120 LEU QD 8 no 0.0 0.0 0.000 0.003 0.003 12 4 no 0.113 0 0
1 121 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 121 PRO QD 41 no 100.0 100.0 2.638 2.639 0.000 6 2 no 0.047 0 0
1 122 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 LYS QB 11 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.132 0 0
1 125 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 126 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 VAL QG 6 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.108 0 0
1 130 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 132 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 133 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.067 0 0
1 134 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 GLY QA 74 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.095 0 0
1 137 ASP QB 23 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.123 0 0
1 138 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 142 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.091 0 0
1 146 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 GLY QA 47 no 100.0 99.9 2.712 2.716 0.004 4 0 no 0.122 0 0
1 150 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 151 LEU QD 22 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.077 0 0
1 152 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.014 0 0
1 154 CYS QB 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 157 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.043 0 0
1 159 GLU QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0
1 159 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 160 ASN QB 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
stop_
save_
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