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 |
|
|
454737 |
2z4f   |
15315 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2z4f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 0.045
_Stereo_assign_list.Total_e_high_states 113.634
_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 6 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ILE QG 64 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.225 0 0
1 9 CYS QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 10 ARG QD 71 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 12 PRO QB 49 no 100.0 100.0 1.935 1.935 0.000 7 0 no 0.011 0 0
1 12 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 14 GLY QA 63 no 100.0 100.0 1.922 1.922 0.000 6 0 no 0.007 0 0
1 17 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.017 0 0
1 18 GLY QA 95 no 100.0 100.0 0.768 0.768 0.000 4 0 no 0.000 0 0
1 19 GLN QE 21 no 100.0 100.0 0.821 0.821 0.000 11 2 no 0.017 0 0
1 19 GLN QG 133 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 21 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QG 48 no 100.0 99.9 1.510 1.512 0.002 7 0 no 0.096 0 0
1 24 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.077 0 0
1 28 SER QB 47 no 100.0 100.0 1.681 1.681 0.001 7 0 no 0.099 0 0
1 29 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 5 no 100.0 100.0 8.108 8.110 0.002 16 0 no 0.150 0 0
1 30 GLN QE 16 no 100.0 100.0 3.486 3.486 0.000 12 3 no 0.025 0 0
1 30 GLN QG 22 no 100.0 100.0 4.087 4.087 0.001 11 3 no 0.039 0 0
1 31 TRP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 33 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 60 no 100.0 100.0 0.746 0.746 0.000 6 0 no 0.000 0 0
1 38 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.090 0 0
1 44 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 46 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TRP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 CYS QB 58 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 53 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 56 PRO QB 99 no 100.0 99.9 1.143 1.144 0.001 4 2 no 0.058 0 0
1 57 VAL QG 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.113 0 0
1 58 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 59 PRO QB 138 no 100.0 100.0 0.311 0.311 0.000 1 0 no 0.000 0 0
1 59 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 PRO QG 25 no 100.0 100.0 4.271 4.272 0.001 10 0 no 0.041 0 0
1 61 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 62 LEU QD 17 no 0.0 0.0 0.000 0.001 0.001 12 4 no 0.097 0 0
1 63 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QG 87 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.137 0 0
1 64 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 66 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.012 0 0
1 67 GLN QB 32 no 100.0 100.0 0.946 0.946 0.000 9 2 no 0.012 0 0
1 68 ILE QG 20 no 100.0 100.0 1.942 1.942 0.000 11 2 no 0.029 0 0
1 69 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.065 0 0
1 71 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 73 LEU QB 69 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.118 0 0
1 73 LEU QD 26 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 75 PHE QB 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0
1 78 LEU QD 15 no 0.0 0.0 0.000 0.005 0.005 12 0 no 0.116 0 0
1 79 VAL QG 1 no 100.0 100.0 35.386 35.388 0.002 44 10 no 0.061 0 0
1 80 GLY QA 46 no 100.0 100.0 0.682 0.682 0.000 7 0 no 0.008 0 0
1 82 GLN QE 4 no 100.0 100.0 2.433 2.433 0.000 17 0 no 0.033 0 0
1 82 GLN QG 39 no 100.0 100.0 2.109 2.110 0.000 8 0 no 0.022 0 0
1 84 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 91 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QB 116 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.223 0 0
1 92 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 93 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QB 113 no 100.0 100.0 0.678 0.678 0.000 2 0 no 0.000 0 0
1 95 PRO QG 38 no 100.0 100.0 0.957 0.957 0.000 8 0 no 0.032 0 0
1 96 MET QG 30 no 100.0 100.0 0.944 0.944 0.000 9 1 no 0.019 0 0
1 97 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LYS QB 24 no 100.0 100.0 2.061 2.061 0.000 10 0 no 0.012 0 0
1 98 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 100 ASN QB 29 no 100.0 100.0 2.816 2.816 0.000 9 0 no 0.036 0 0
1 100 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 103 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 107 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 111 TRP QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 112 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 ASN QB 19 no 100.0 100.0 2.143 2.143 0.000 11 2 no 0.005 0 0
1 113 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 114 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 118 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 VAL QG 23 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.063 0 0
1 120 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.005 0 0
1 121 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASN QD 12 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.038 0 0
1 125 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 PRO QB 101 no 100.0 99.9 1.104 1.105 0.001 3 0 no 0.072 0 0
1 127 TYR QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 131 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 131 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.024 0 0
1 132 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 132 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 132 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 134 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 134 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.037 0 0
1 136 PRO QB 50 no 100.0 100.0 0.945 0.945 0.000 7 4 no 0.056 0 0
1 136 PRO QD 73 no 100.0 100.0 2.196 2.196 0.000 5 0 no 0.039 0 0
1 137 PRO QB 51 no 100.0 100.0 1.619 1.619 0.000 6 0 no 0.000 0 0
1 137 PRO QD 42 no 100.0 100.0 0.623 0.623 0.000 8 4 no 0.016 0 0
1 138 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 VAL QG 10 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.252 0 0
1 143 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 144 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 PHE QB 28 no 100.0 100.0 1.277 1.277 0.000 9 0 no 0.044 0 0
1 146 ILE QG 72 no 100.0 100.0 0.762 0.762 0.000 5 0 no 0.024 0 0
1 147 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 148 VAL QG 2 no 100.0 100.0 13.516 13.516 0.000 21 3 no 0.008 0 0
1 153 MET QB 75 no 100.0 100.0 0.597 0.597 0.000 4 0 no 0.009 0 0
1 153 MET QG 14 no 100.0 100.0 3.010 3.010 0.000 13 0 no 0.052 0 0
1 154 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 154 ASN QD 31 no 100.0 100.0 0.285 0.285 0.000 9 2 no 0.022 0 0
1 155 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 157 MET QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 VAL QG 9 no 0.0 0.0 0.000 0.001 0.001 14 2 no 0.041 0 0
1 161 LEU QB 18 no 100.0 99.9 0.869 0.870 0.001 12 6 no 0.065 0 0
1 161 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.058 0 0
1 162 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 163 GLY QA 33 no 100.0 100.0 2.903 2.904 0.001 8 0 no 0.072 0 0
1 165 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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