NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409864 |
1zts   |
6366 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zts
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 160
_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 0.062
_Stereo_assign_list.Total_e_high_states 34.708
_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 1 MET QG 130 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.006 0 0
1 2 LEU QB 129 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 2 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 3 LEU QB 149 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 3 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 4 ILE QG 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 PRO QB 26 no 100.0 100.0 0.337 0.337 0.000 18 6 no 0.000 0 0
1 6 PRO QD 38 no 50.0 99.9 0.228 0.228 0.000 14 3 no 0.027 0 0
1 6 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0
1 8 GLU QB 37 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.099 0 0
1 8 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 9 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 LEU QD 2 no 100.0 100.0 1.928 1.928 0.000 50 9 no 0.000 0 0
1 10 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 10 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 11 SER QB 47 no 80.0 100.0 0.008 0.008 0.000 13 0 no 0.000 0 0
1 12 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 13 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.008 0 0
1 14 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 15 PHE QB 42 no 15.0 100.0 0.004 0.004 0.000 14 5 no 0.000 0 0
1 17 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 18 VAL QG 3 no 100.0 100.0 0.471 0.471 0.000 48 10 no 0.000 0 0
1 19 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ARG QB 145 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.218 0 0
1 21 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 21 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 22 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 22 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 25 LEU QB 23 no 100.0 100.0 1.696 1.696 0.000 20 7 no 0.062 0 0
1 25 LEU QD 11 no 100.0 100.0 0.853 0.853 0.000 37 14 no 0.000 0 0
1 26 LEU QB 30 no 100.0 99.9 0.373 0.373 0.000 16 3 no 0.027 0 0
1 26 LEU QD 7 no 100.0 100.0 2.687 2.687 0.000 42 9 no 0.000 0 0
1 27 LYS QD 33 no 95.0 100.0 0.364 0.364 0.000 15 2 no 0.020 0 0
1 27 LYS QE 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 27 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.021 0 0
1 28 GLN QB 72 no 100.0 100.0 0.234 0.234 0.000 10 3 no 0.010 0 0
1 28 GLN QE 148 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 28 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.017 0 0
1 29 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.012 0 0
1 30 ILE QG 123 no 100.0 100.0 0.190 0.190 0.000 6 0 no 0.015 0 0
1 31 LEU QB 65 no 100.0 100.0 0.516 0.517 0.000 10 1 no 0.033 0 0
1 31 LEU QD 16 no 100.0 100.0 2.851 2.851 0.000 25 5 no 0.000 0 0
1 32 GLU QB 48 no 95.0 99.9 0.140 0.140 0.000 13 1 no 0.039 0 0
1 32 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 ASP QB 25 no 100.0 99.8 0.094 0.094 0.000 19 7 no 0.038 0 0
1 37 ILE QG 29 no 100.0 100.0 1.711 1.711 0.000 17 5 no 0.022 0 0
1 38 ILE QG 82 no 70.0 99.9 0.016 0.016 0.000 9 1 no 0.011 0 0
1 39 LEU QB 100 no 100.0 100.0 0.250 0.250 0.000 7 1 no 0.016 0 0
1 39 LEU QD 62 no 100.0 100.0 0.128 0.128 0.000 10 0 no 0.000 0 0
1 40 LYS QB 21 no 100.0 100.0 0.222 0.223 0.000 21 7 no 0.018 0 0
1 40 LYS QD 22 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 41 VAL QG 1 no 100.0 100.0 1.100 1.100 0.000 55 12 no 0.000 0 0
1 42 GLY QA 160 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 HIS QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 46 SER QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASP QB 24 no 100.0 100.0 1.208 1.208 0.000 19 0 no 0.003 0 0
1 49 GLU QB 120 no 90.0 98.5 0.011 0.012 0.000 6 0 no 0.042 0 0
1 50 TYR QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ILE QG 99 no 20.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 52 PRO QB 119 no 100.0 99.9 0.032 0.032 0.000 6 0 no 0.014 0 0
1 52 PRO QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 5 no 100.0 100.0 1.487 1.487 0.000 48 18 no 0.000 0 0
1 54 PRO QB 69 no 100.0 100.0 0.146 0.146 0.000 10 2 no 0.000 0 0
1 54 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 54 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 GLU QB 81 no 100.0 100.0 1.909 1.909 0.000 9 0 no 0.001 0 0
1 57 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 42 20 no 0.000 0 0
1 58 ARG QB 60 no 100.0 100.0 0.028 0.028 0.000 11 3 no 0.000 0 0
1 58 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 59 LEU QB 27 no 100.0 100.0 0.601 0.601 0.000 18 7 no 0.020 0 0
1 59 LEU QD 14 no 100.0 100.0 0.716 0.716 0.000 29 8 no 0.000 0 0
1 61 LEU QB 58 no 5.0 100.0 0.003 0.003 0.000 11 0 no 0.000 0 0
1 61 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 62 LEU QB 49 no 100.0 100.0 0.008 0.008 0.000 13 2 no 0.000 0 0
1 62 LEU QD 4 no 100.0 100.0 1.130 1.130 0.000 48 13 no 0.000 0 0
1 63 LYS QB 59 no 100.0 100.0 0.299 0.299 0.000 11 2 no 0.000 0 0
1 63 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 64 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 LEU QD 6 no 100.0 100.0 0.095 0.095 0.000 46 9 no 0.000 0 0
1 66 GLN QB 44 no 100.0 99.9 0.073 0.073 0.000 14 6 no 0.037 0 0
1 66 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 66 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 PHE QB 71 no 100.0 100.0 0.143 0.143 0.000 10 3 no 0.000 0 0
1 68 TYR QB 35 no 100.0 100.0 0.031 0.031 0.000 15 5 no 0.000 0 0
1 70 LEU QB 118 no 10.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 70 LEU QD 10 no 90.0 100.0 0.070 0.070 0.000 39 17 no 0.000 0 0
1 71 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 72 ASN QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.009 0 0
1 74 ASP QB 18 no 100.0 100.0 1.970 1.971 0.000 24 7 no 0.082 0 0
1 75 GLU QB 141 no 60.0 99.4 0.072 0.072 0.000 4 0 no 0.070 0 0
1 76 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 77 ILE QG 52 no 65.0 100.0 0.422 0.422 0.000 12 3 no 0.003 0 0
1 78 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 79 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 79 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 80 GLY QA 154 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 81 TYR QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 84 GLU QB 68 no 75.0 92.7 0.130 0.140 0.010 10 2 no 0.289 0 0
1 84 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.077 0 0
1 85 LYS QB 116 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.201 0 0
1 85 LYS QG 115 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 86 ILE QG 114 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.192 0 0
1 87 GLY QA 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASP QB 131 no 35.0 98.0 0.018 0.019 0.000 5 0 no 0.083 0 0
1 89 TYR QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 91 TYR QB 20 no 100.0 98.4 0.076 0.077 0.001 21 4 no 0.106 0 0
1 93 LEU QB 36 no 100.0 100.0 3.062 3.063 0.001 14 2 no 0.125 0 0
1 93 LEU QD 9 no 100.0 100.0 2.435 2.435 0.000 40 11 no 0.000 0 0
1 94 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASP QB 113 no 85.0 100.0 0.046 0.046 0.000 6 0 no 0.000 0 0
1 96 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 SER QB 83 no 100.0 100.0 0.100 0.100 0.000 9 4 no 0.001 0 0
1 99 LEU QB 40 no 15.0 97.7 0.003 0.003 0.000 14 4 no 0.034 0 0
1 99 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
1 100 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 100 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 100 GLN QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QB 94 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.153 0 0
1 101 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.056 0 0
1 101 LYS QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 102 PRO QD 159 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 102 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 103 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 104 VAL QG 12 no 100.0 100.0 0.444 0.444 0.000 32 7 no 0.000 0 0
1 105 TYR QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 LEU QB 57 no 100.0 100.0 0.650 0.650 0.000 11 0 no 0.037 0 0
1 107 LEU QD 15 no 100.0 100.0 0.380 0.380 0.000 27 2 no 0.000 0 0
1 108 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 109 LYS QB 50 no 20.0 100.0 0.004 0.004 0.000 12 1 no 0.003 0 0
1 110 ASP QB 111 no 95.0 100.0 0.064 0.064 0.000 6 0 no 0.000 0 0
1 111 TYR QB 125 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 112 VAL QG 13 no 65.0 100.0 0.141 0.141 0.000 31 9 no 0.000 0 0
1 113 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.041 0 0
1 113 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 114 PRO QB 110 no 55.0 100.0 0.224 0.224 0.000 6 0 no 0.008 0 0
1 114 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.015 0 0
1 116 ASP QB 39 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.102 0 0
1 117 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 118 ASP QB 134 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.097 0 0
1 119 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 119 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.000 0 0
1 120 GLU QB 132 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.236 0 0
1 120 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 123 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 125 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 126 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 127 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 128 MET QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0
1 129 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.087 0 0
1 131 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 132 LEU QB 104 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.174 0 0
1 132 LEU QD 103 no 90.0 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
1 133 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 1:30:46 AM GMT (wattos1)