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 |
|
|
370941 |
1bzf   |
4262 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bzf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 22
_Stereo_assign_list.Total_e_low_states 0.001
_Stereo_assign_list.Total_e_high_states 96.583
_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 3 PHE QB 12 no 100.0 100.0 1.059 1.059 0.000 14 2 no 0.000 0 0
1 4 LEU QB 53 no 100.0 100.0 2.721 2.721 0.000 6 2 no 0.006 0 0
1 4 LEU QD 11 no 100.0 100.0 8.657 8.657 0.000 14 2 no 0.000 0 0
1 7 GLN QB 34 no 100.0 100.0 1.012 1.012 0.000 8 0 no 0.006 0 0
1 8 ASP QB 33 no 100.0 100.0 1.137 1.137 0.000 8 0 no 0.000 0 0
1 9 ARG QB 80 no 100.0 100.0 0.013 0.013 0.000 3 0 no 0.000 0 0
1 10 ASP QB 74 no 100.0 100.0 0.340 0.340 0.000 4 0 no 0.000 0 0
1 12 LEU QB 73 no 9.1 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 12 LEU QD 9 no 100.0 100.0 0.801 0.801 0.000 15 0 no 0.000 0 0
1 15 LYS QB 52 no 100.0 100.0 0.922 0.922 0.000 6 0 no 0.001 0 0
1 16 ASP QB 38 no 100.0 100.0 0.392 0.392 0.000 7 0 no 0.010 0 0
1 19 LEU QB 100 no 100.0 100.0 0.990 0.990 0.000 2 0 no 0.000 0 0
1 21 TRP QB 25 no 100.0 100.0 0.662 0.662 0.000 10 1 no 0.000 0 0
1 22 HIS QB 72 no 100.0 100.0 0.050 0.050 0.000 4 0 no 0.000 0 0
1 23 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QD 6 no 100.0 100.0 0.120 0.120 0.000 18 6 no 0.000 0 0
1 24 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 70 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 26 ASP QB 15 no 100.0 100.0 1.890 1.890 0.000 13 2 no 0.005 0 0
1 27 LEU QB 32 no 100.0 100.0 2.821 2.821 0.000 8 0 no 0.013 0 0
1 27 LEU QD 24 no 100.0 100.0 1.604 1.604 0.000 10 0 no 0.000 0 0
1 29 TYR QB 51 no 100.0 100.0 0.199 0.199 0.000 6 0 no 0.000 0 0
1 30 PHE QB 50 no 100.0 100.0 1.505 1.505 0.000 6 0 no 0.000 0 0
1 33 GLN QB 49 no 100.0 100.0 1.322 1.322 0.000 6 0 no 0.000 0 0
1 37 LYS QB 69 no 100.0 100.0 1.562 1.562 0.000 4 0 no 0.000 0 0
1 39 MET QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 37 no 100.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 41 VAL QG 4 no 100.0 100.0 1.939 1.939 0.000 23 2 no 0.000 0 0
1 43 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QB 67 no 100.0 100.0 1.393 1.393 0.000 4 0 no 0.000 0 0
1 50 PRO QB 97 no 100.0 100.0 1.321 1.321 0.000 2 0 no 0.002 0 0
1 50 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 95 no 100.0 100.0 0.026 0.026 0.000 2 0 no 0.000 0 0
1 54 LEU QD 5 no 100.0 100.0 2.392 2.392 0.000 19 2 no 0.000 0 0
1 55 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 56 GLU QB 102 no 50.0 100.0 0.259 0.259 0.000 1 0 no 0.000 0 0
1 57 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASN QB 48 no 100.0 100.0 0.578 0.578 0.000 6 0 no 0.000 0 0
1 60 VAL QG 8 no 100.0 100.0 0.014 0.014 0.000 16 2 no 0.000 0 0
1 61 VAL QG 2 no 100.0 100.0 1.536 1.536 0.000 28 4 no 0.000 0 0
1 62 LEU QB 47 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 62 LEU QD 19 no 100.0 100.0 1.427 1.427 0.000 12 0 no 0.000 0 0
1 64 HIS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASP QB 92 no 45.5 95.9 0.010 0.011 0.000 2 0 no 0.098 0 0
1 68 TYR QB 31 no 95.5 100.0 0.271 0.271 0.000 8 0 no 0.000 0 0
1 69 GLN QB 65 no 100.0 100.0 0.727 0.727 0.000 4 0 no 0.000 0 0
1 74 VAL QG 40 no 81.8 100.0 0.079 0.079 0.000 7 2 no 0.000 0 0
1 75 VAL QG 39 no 100.0 100.0 0.804 0.804 0.000 7 2 no 0.000 0 0
1 76 VAL QG 26 no 100.0 100.0 0.093 0.093 0.000 9 0 no 0.000 0 0
1 77 HIS QB 46 no 100.0 100.0 0.363 0.363 0.000 6 0 no 0.000 0 0
1 79 VAL QG 79 no 95.5 100.0 0.088 0.088 0.000 3 0 no 0.003 0 0
1 82 VAL QG 10 no 100.0 100.0 0.226 0.226 0.000 14 0 no 0.004 0 0
1 83 PHE QB 57 no 100.0 100.0 2.019 2.019 0.000 5 0 no 0.000 0 0
1 85 TYR QB 64 no 100.0 100.0 0.113 0.113 0.000 4 0 no 0.000 0 0
1 89 HIS QB 56 no 100.0 100.0 0.042 0.042 0.000 5 0 no 0.002 0 0
1 92 GLN QB 91 no 100.0 100.0 1.286 1.286 0.000 2 0 no 0.000 0 0
1 93 GLU QB 90 no 100.0 100.0 0.077 0.077 0.000 2 0 no 0.000 0 0
1 94 LEU QB 89 no 100.0 100.0 0.297 0.297 0.000 2 0 no 0.000 0 0
1 101 GLN QB 88 no 68.2 90.7 0.008 0.009 0.001 2 0 no 0.094 0 0
1 101 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PHE QB 30 no 100.0 100.0 0.009 0.009 0.000 8 0 no 0.000 0 0
1 106 PHE QB 29 no 100.0 100.0 1.823 1.823 0.000 8 0 no 0.000 0 0
1 108 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ASP QB 62 no 100.0 100.0 0.237 0.237 0.000 4 0 no 0.000 0 0
1 110 VAL QG 28 no 100.0 100.0 5.032 5.032 0.000 8 0 no 0.000 0 0
1 111 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 LEU QB 23 no 100.0 100.0 3.420 3.420 0.000 10 0 no 0.004 0 0
1 113 LEU QD 3 no 100.0 100.0 5.063 5.063 0.000 27 7 no 0.000 0 0
1 114 LEU QB 13 no 100.0 100.0 1.748 1.748 0.000 14 4 no 0.008 0 0
1 114 LEU QD 17 no 100.0 100.0 1.012 1.012 0.000 13 4 no 0.000 0 0
1 115 VAL QG 18 no 100.0 100.0 9.722 9.722 0.000 12 0 no 0.001 0 0
1 117 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QB 20 no 100.0 100.0 2.103 2.103 0.000 12 4 no 0.000 0 0
1 118 LEU QD 1 no 100.0 100.0 5.588 5.588 0.000 36 10 no 0.000 0 0
1 122 PHE QB 55 no 100.0 100.0 0.168 0.168 0.000 5 0 no 0.000 0 0
1 125 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 LYS QB 60 no 100.0 100.0 0.069 0.069 0.000 4 0 no 0.000 0 0
1 128 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 129 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LEU QB 22 no 100.0 100.0 1.772 1.772 0.000 10 0 no 0.000 0 0
1 131 LEU QD 7 no 100.0 100.0 4.653 4.653 0.000 17 3 no 0.000 0 0
1 132 ASN QB 78 no 36.4 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 133 TRP QB 44 no 100.0 100.0 0.446 0.446 0.000 6 0 no 0.000 0 0
1 134 ASP QB 84 no 100.0 100.0 0.360 0.360 0.000 2 0 no 0.006 0 0
1 136 PHE QB 21 no 100.0 100.0 0.367 0.367 0.000 10 0 no 0.005 0 0
1 138 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LYS QG 77 no 9.1 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 139 VAL QG 101 no 86.4 100.0 0.038 0.038 0.000 1 0 no 0.000 0 0
1 141 SER QB 59 no 45.5 100.0 0.087 0.087 0.000 4 0 no 0.000 0 0
1 142 ARG QG 82 no 45.5 100.0 0.193 0.193 0.000 2 0 no 0.000 0 0
1 144 VAL QG 36 no 100.0 100.0 0.665 0.665 0.000 7 0 no 0.000 0 0
1 146 ASP QB 35 no 36.4 99.7 0.001 0.001 0.000 7 0 no 0.004 0 0
1 148 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 151 LEU QB 81 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.000 0 0
1 151 LEU QD 16 no 100.0 100.0 3.842 3.842 0.000 13 3 no 0.000 0 0
1 153 HIS QB 27 no 100.0 100.0 0.056 0.056 0.000 9 2 no 0.000 0 0
1 155 TYR QB 58 no 100.0 100.0 0.023 0.023 0.000 4 0 no 0.000 0 0
1 156 GLU QB 42 no 100.0 100.0 0.405 0.405 0.000 6 0 no 0.000 0 0
1 158 TRP QB 14 no 100.0 100.0 0.228 0.228 0.000 13 2 no 0.000 0 0
1 159 GLN QB 41 no 100.0 100.0 0.111 0.111 0.000 6 0 no 0.000 0 0
1 160 LYS QB 76 no 81.8 100.0 0.155 0.155 0.000 3 0 no 0.000 0 0
stop_
save_
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