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 |
|
|
439650 |
2k6v   |
15893 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k6v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_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 31
_Stereo_assign_list.Total_e_low_states 0.097
_Stereo_assign_list.Total_e_high_states 0.097
_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 4 HIS QB 101 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 6 PHE QB 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 8 GLY QA 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 10 ARG QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 10 ARG QD 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 10 ARG QG 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.124 0 0
1 11 LEU QD 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 LEU QD 53 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.075 0 0
1 14 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 14 PRO QD 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 16 PRO QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 97 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.086 0 0
1 17 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.011 0 0
1 18 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 21 LEU QB 159 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 21 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 22 GLU QB 26 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.175 0 0
1 22 GLU QG 25 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.131 0 0
1 24 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 26 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 PRO QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 27 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 29 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 30 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 LEU QD 93 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 32 GLN QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 32 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 34 GLN QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 34 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 35 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 36 LYS QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 36 LYS QD 90 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.180 0 0
1 36 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 37 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 38 VAL QG 23 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 39 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 40 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.068 0 0
1 40 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.022 0 0
1 48 PRO QD 88 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0
1 49 ASP QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 VAL QG 45 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.100 0 0
1 52 PRO QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 55 LEU QD 22 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 56 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 58 LEU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.062 0 0
1 59 LYS QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QE 150 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.129 0 0
1 59 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 60 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QG 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 62 TYR QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 42 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.137 0 0
1 64 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 65 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.071 0 0
1 66 PRO QB 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.042 0 0
1 66 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QG 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
1 70 GLN QG 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.134 0 0
1 71 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 71 GLU QG 39 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.165 0 0
1 72 ARG QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 72 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 72 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 73 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.036 0 0
1 76 ILE QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 4 no 0.0 0.0 0.000 0.000 0.000 14 0 no 0.025 0 0
1 79 SER QB 142 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.141 0 0
1 80 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 82 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 85 ASP QB 140 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.144 0 0
1 86 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 86 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 PRO QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 88 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 91 ASP QB 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 92 ARG QB 135 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 92 ARG QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 97 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 HIS QB 133 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.171 0 0
1 99 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 102 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 103 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 LEU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 106 GLY QA 14 no 100.0 0.0 0.000 0.005 0.005 10 8 no 0.175 0 0
1 107 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 109 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QG 31 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.137 0 0
1 116 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 116 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 118 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLY QA 124 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.142 0 0
1 120 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.039 0 0
1 121 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 123 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLN QG 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0
1 127 TYR QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 129 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.039 0 0
1 130 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.039 0 0
1 132 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 134 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 137 HIS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.068 0 0
1 143 VAL QG 18 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.087 0 0
1 144 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 145 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 145 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 146 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.048 0 0
1 150 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 151 LEU QD 1 no 0.0 0.0 0.000 0.001 0.001 18 0 no 0.045 0 0
1 152 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 153 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 155 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 157 LYS QG 28 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.086 0 0
1 159 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 GLU QG 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 162 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 163 ARG QD 27 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0
1 163 ARG QG 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 164 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0
1 165 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.037 0 0
1 167 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.078 0 0
1 168 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 169 GLN QB 109 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.083 0 0
1 169 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 171 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 171 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 172 LEU QB 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 172 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
stop_
save_
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