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 |
|
|
598380 |
5gaj   |
30000 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5gaj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_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 0.141
_Stereo_assign_list.Total_e_high_states 212.365
_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 GLY QA 161 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.013 0 0
1 4 VAL QG 21 no 100.0 100.0 15.263 15.265 0.002 29 3 no 0.116 0 0
1 5 VAL QG 16 no 100.0 100.0 10.643 10.646 0.003 33 10 no 0.189 0 0
1 6 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 VAL QG 6 no 100.0 100.0 8.298 8.298 0.000 41 5 no 0.000 0 0
1 8 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 9 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 ARG QG 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 49 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.109 0 0
1 13 ARG QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QD 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QG 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 16 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 18 LEU QD 12 no 100.0 100.0 9.251 9.251 0.000 35 10 no 0.000 0 0
1 19 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 19 LEU QD 2 no 100.0 99.9 11.039 11.047 0.008 48 10 no 0.206 0 0
1 20 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 VAL QG 1 no 100.0 100.0 13.978 13.978 0.000 52 9 no 0.052 0 0
1 22 VAL QG 7 no 100.0 100.0 13.125 13.126 0.002 40 12 no 0.081 0 0
1 23 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 23 LEU QD 23 no 100.0 99.5 1.713 1.721 0.008 24 8 no 0.206 0 0
1 24 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 25 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 26 ASP QB 81 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.101 0 0
1 27 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 PRO QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QD 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 VAL QG 14 no 100.0 100.0 14.585 14.586 0.001 34 7 no 0.054 0 0
1 30 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 30 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 30 LYS QE 160 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 30 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 VAL QG 19 no 100.0 100.0 15.633 15.634 0.001 31 6 no 0.081 0 0
1 33 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 ARG QD 147 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 ARG QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 39 LYS QD 80 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.256 0 0
1 40 VAL QG 13 no 100.0 100.0 6.042 6.042 0.000 34 0 no 0.046 0 0
1 41 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 41 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 42 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QE 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 48 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.068 0 0
1 48 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.049 0 0
1 49 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 50 GLN QE 153 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.208 0 0
1 50 GLN QG 64 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.103 0 0
1 52 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.056 0 0
1 54 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 4 no 100.0 100.0 11.797 11.798 0.000 44 13 no 0.049 0 0
1 56 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 58 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 59 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 65 VAL QG 10 no 100.0 100.0 12.410 12.412 0.002 37 2 no 0.130 0 0
1 66 VAL QG 24 no 100.0 100.0 11.475 11.475 0.000 21 1 no 0.017 0 0
1 67 ARG QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 VAL QG 26 no 100.0 100.0 5.668 5.668 0.000 17 3 no 0.049 0 0
1 71 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 74 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.023 0 0
1 74 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.079 0 0
1 75 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 78 LEU QD 5 no 100.0 100.0 4.603 4.604 0.001 42 15 no 0.068 0 0
1 79 ARG QG 71 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.147 0 0
1 80 VAL QG 35 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.079 0 0
1 81 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 81 LEU QD 18 no 100.0 99.5 3.350 3.368 0.017 32 10 no 0.245 0 0
1 82 VAL QG 20 no 100.0 100.0 7.892 7.893 0.000 29 3 no 0.062 0 0
1 83 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 84 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 84 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 85 VAL QG 9 no 100.0 100.0 8.525 8.527 0.002 38 2 no 0.113 0 0
1 87 GLN QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 92 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 93 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 94 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.022 0 0
1 97 GLU QB 126 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.253 0 0
1 98 GLN QB 148 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 98 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 99 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.029 0 0
1 99 LEU QD 34 no 100.0 0.0 0.000 0.019 0.019 12 4 no 0.214 0 0
1 100 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 102 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 103 GLY QA 159 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 104 VAL QG 22 no 100.0 100.0 7.662 7.662 0.000 25 6 no 0.031 0 0
1 105 ASP QB 33 no 100.0 0.0 0.000 0.016 0.016 12 2 no 0.245 0 0
1 106 VAL QG 15 no 100.0 99.8 3.009 3.015 0.006 33 5 no 0.171 0 0
1 107 ARG QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.074 0 0
1 108 VAL QG 11 no 100.0 99.9 2.970 2.972 0.002 36 6 no 0.161 0 0
1 110 ASP QB 150 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.186 0 0
1 111 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 111 ASN QD 59 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.146 0 0
1 112 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 116 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 116 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 116 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 118 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 119 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 119 LEU QD 3 no 100.0 99.8 5.187 5.196 0.009 47 16 no 0.180 0 0
1 120 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 122 LEU QD 8 no 100.0 99.9 4.339 4.345 0.006 39 11 no 0.189 0 0
1 123 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 123 LEU QD 17 no 100.0 99.7 2.111 2.117 0.006 32 9 no 0.171 0 0
1 124 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 126 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 127 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 127 LEU QD 25 no 100.0 99.9 1.654 1.656 0.002 20 4 no 0.166 0 0
1 128 GLU QB 85 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.144 0 0
1 128 GLU QG 57 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.151 0 0
stop_
save_
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