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 |
|
|
432646 |
2jt0   |
15385 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jt0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 11.7
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 21.715
_Stereo_assign_list.Total_e_high_states 249.570
_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 ILE QG 160 no 0.0 0.0 0.000 0.226 0.226 2 0 no 0.466 0 0
1 5 TYR QB 17 yes 100.0 100.0 0.549 0.549 0.000 7 5 no 0.000 0 0
1 5 TYR QD 11 no 100.0 98.2 30.626 31.182 0.556 8 3 no 0.247 0 0
1 5 TYR QE 27 no 100.0 100.0 10.723 10.723 0.001 6 0 no 0.068 0 0
1 6 LYS QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 GLU QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QG 75 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.217 0 0
1 12 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QG 73 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.337 0 0
1 17 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 GLU QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PHE QD 6 yes 100.0 95.1 14.727 15.486 0.759 9 1 no 0.231 0 0
1 21 LYS QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 21 LYS QD 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 24 PHE QB 10 yes 100.0 99.6 1.218 1.223 0.005 8 2 no 0.119 0 0
1 24 PHE QD 4 no 60.0 50.1 7.372 14.722 7.350 10 3 yes 2.953 16 24
1 24 PHE QE 40 no 60.0 14.3 1.035 7.261 6.226 5 2 yes 3.268 12 12
1 25 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 27 PHE QD 79 no 80.0 78.4 4.638 5.917 1.279 3 0 yes 2.713 2 2
1 28 VAL QG 1 no 0.0 0.0 0.000 0.009 0.009 16 4 no 0.281 0 0
1 29 LEU QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 30 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 36 ILE QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QB 78 yes 100.0 100.0 0.558 0.558 0.000 3 0 no 0.010 0 0
1 41 LEU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 46 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 MET QB 15 yes 100.0 100.0 1.196 1.196 0.000 7 0 no 0.000 0 0
1 47 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 MET QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 MET QG 21 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.128 0 0
1 61 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASP QB 61 yes 100.0 100.0 1.455 1.455 0.000 4 0 no 0.025 0 0
1 63 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 66 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 72 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 74 PHE QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PHE QB 32 yes 100.0 100.0 1.219 1.219 0.000 5 0 no 0.007 0 0
1 77 PHE QD 162 no 20.0 97.1 0.325 0.335 0.010 1 0 no 0.285 0 0
1 77 PHE QE 161 yes 80.0 82.3 5.000 6.078 1.077 1 0 yes 2.691 2 2
1 78 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 78 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 80 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 80 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 MET QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 MET QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 3 no 0.0 0.0 0.000 0.017 0.017 14 2 no 0.247 0 0
1 83 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 MET QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QD 118 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.283 0 0
1 92 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 92 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LEU QD 20 no 90.0 0.0 0.000 0.175 0.175 6 0 no 0.417 0 0
1 101 PHE QB 29 yes 100.0 99.2 1.452 1.464 0.011 6 2 no 0.149 0 0
1 101 PHE QD 28 yes 90.0 88.2 8.614 9.765 1.151 6 1 yes 2.386 3 3
1 102 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 TRP QB 52 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.169 0 0
1 105 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 106 LYS QG 104 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.208 0 0
1 111 TYR QD 2 no 100.0 100.0 53.153 53.158 0.006 14 2 no 0.145 0 0
1 111 TYR QE 39 no 100.0 100.0 35.371 35.372 0.001 5 2 no 0.086 0 0
1 112 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 113 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLU QB 37 yes 100.0 68.0 2.926 4.304 1.378 5 1 no 0.015 0 0
1 117 LEU QB 80 yes 100.0 100.0 1.383 1.383 0.000 3 1 no 0.015 0 0
1 117 LEU QD 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0
1 118 LYS QB 7 yes 100.0 99.9 1.644 1.645 0.001 8 0 no 0.055 0 0
1 118 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 118 LYS QE 97 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 118 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 GLN QB 48 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
1 122 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 126 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 128 ILE QG 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 130 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 ASP QB 45 yes 100.0 100.0 0.442 0.442 0.000 4 0 no 0.000 0 0
1 132 ASP QB 36 yes 100.0 100.0 1.286 1.286 0.000 5 1 no 0.018 0 0
1 133 ILE QG 9 yes 100.0 85.6 3.716 4.339 0.624 8 1 no 0.000 0 0
1 134 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 138 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 138 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 ASP QB 16 yes 100.0 99.1 2.021 2.039 0.018 7 2 no 0.000 0 0
1 140 GLY QA 38 yes 100.0 100.0 0.540 0.540 0.000 5 2 no 0.026 0 0
1 141 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 142 LYS QD 88 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.134 0 0
1 142 LYS QG 87 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.152 0 0
1 144 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 147 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 147 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 149 ASP QB 30 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.090 0 0
1 150 TYR QB 35 yes 100.0 100.0 0.740 0.740 0.000 5 1 no 0.000 0 0
1 150 TYR QD 34 no 100.0 95.9 17.479 18.219 0.740 5 1 no 0.048 0 0
1 150 TYR QE 33 no 100.0 99.9 16.447 16.466 0.019 5 1 no 0.165 0 0
1 153 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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