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 |
|
|
645043 |
6r0j   |
34376 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6r0j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_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 30
_Stereo_assign_list.Total_e_low_states 0.029
_Stereo_assign_list.Total_e_high_states 8.706
_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 PHE QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 3 LEU QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 5 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 6 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 TYR QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 TRP QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 15 LEU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 28 4 no 0.047 0 0
1 16 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.065 0 0
1 17 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.022 0 0
1 22 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 26 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 27 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 SER QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 30 GLU QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 TRP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QD 6 no 0.0 0.0 0.000 0.001 0.001 24 4 no 0.102 0 0
1 34 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 PRO QB 162 no 100.0 100.0 0.496 0.496 0.000 1 0 no 0.038 0 0
1 36 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 37 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 40 SER QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 HIS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 43 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 43 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.085 0 0
1 44 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.013 0 0
1 46 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.006 0 0
1 48 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 49 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.002 0 0
1 52 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QB 42 no 100.0 100.0 0.983 0.983 0.000 8 2 no 0.009 0 0
1 54 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 54 ARG QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 58 VAL QG 32 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.126 0 0
1 59 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ILE QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 63 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 64 GLN QE 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 66 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.015 0 0
1 69 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 74 GLN QE 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 74 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 75 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 39 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.107 0 0
1 77 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 MET QB 22 no 0.0 0.0 0.000 0.000 0.000 14 8 no 0.016 0 0
1 80 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 81 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 81 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.046 0 0
1 83 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.013 0 0
1 83 LEU QD 2 no 100.0 100.0 4.478 4.478 0.000 29 6 no 0.016 0 0
1 85 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.031 0 0
1 86 PHE QB 54 no 66.7 100.0 0.088 0.088 0.000 6 0 no 0.015 0 0
1 87 PHE QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QB 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 90 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 92 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.009 0 0
1 94 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 TRP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 97 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 98 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 102 LYS QB 31 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.091 0 0
1 102 LYS QG 53 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 104 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.010 0 0
1 105 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 VAL QG 1 no 100.0 0.0 0.000 0.003 0.003 36 4 no 0.124 0 0
1 110 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 111 VAL QG 7 no 100.0 0.0 0.000 0.002 0.002 22 8 no 0.077 0 0
1 112 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 112 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.052 0 0
1 113 PRO QB 37 no 100.0 100.0 0.832 0.832 0.000 9 0 no 0.018 0 0
1 113 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 113 PRO QG 24 no 96.7 0.0 0.000 0.000 0.000 12 0 no 0.040 0 0
1 115 ILE QG 60 no 100.0 100.0 0.753 0.753 0.000 5 0 no 0.009 0 0
1 116 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.035 0 0
1 117 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 117 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 120 MET QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 121 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 121 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
1 123 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 124 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QB 49 no 100.0 99.9 0.379 0.379 0.000 6 0 no 0.052 0 0
1 125 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.052 0 0
1 126 GLN QB 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.050 0 0
1 126 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 128 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.036 0 0
1 129 PHE QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 148 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 MET QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 MET QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 151 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.011 0 0
1 153 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 155 LEU QD 23 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.073 0 0
1 156 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 157 LEU QD 10 no 3.3 0.0 0.000 0.003 0.003 20 4 no 0.150 0 0
1 158 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.068 0 0
1 159 LEU QD 4 no 100.0 99.9 0.669 0.670 0.001 25 8 no 0.077 0 0
1 160 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.022 0 0
1 161 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 162 GLU QB 103 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.037 0 0
1 162 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 163 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 165 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 166 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 VAL QG 28 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.075 0 0
1 173 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 176 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 176 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 177 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 177 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 181 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 182 LEU QD 27 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.114 0 0
1 183 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 184 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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